Daily Papers

As a fundamental problem in computer vision, 3D object detection is experiencing rapid growth. To extract the point-wise features from the irregularly and sparsely distributed points, previous methods usually take a feature grouping module to aggregate the point features to an object candidate. However, these methods have not yet leveraged the surface geometry of foreground objects to enhance grouping and 3D box generation. In this paper, we propose the RBGNet framework, a voting-based 3D detector for accurate 3D object detection from point clouds. In order to learn better representations of object shape to enhance cluster features for predicting 3D boxes, we propose a ray-based feature grouping module, which aggregates the point-wise features on object surfaces using a group of determined rays uniformly emitted from cluster centers. Considering the fact that foreground points are more meaningful for box estimation, we design a novel foreground biased sampling strategy in downsample process to sample more points on object surfaces and further boost the detection performance. Our model achieves state-of-the-art 3D detection performance on ScanNet V2 and SUN RGB-D with remarkable performance gains. Code will be available at https://github.com/Haiyang-W/RBGNet.

Neural networks (NN) achieve remarkable results in various tasks, but lack key characteristics: interpretability, support for categorical features, and lightweight implementations suitable for edge devices. While ongoing efforts aim to address these challenges, Gradient Boosting Trees (GBT) inherently meet these requirements. As a result, GBTs have become the go-to method for supervised learning tasks in many real-world applications and competitions. However, their application in online learning scenarios, notably in reinforcement learning (RL), has been limited. In this work, we bridge this gap by introducing Gradient-Boosting RL (GBRL), a framework that extends the advantages of GBT to the RL domain. Using the GBRL framework, we implement various actor-critic algorithms and compare their performance with their NN counterparts. Inspired by shared backbones in NN we introduce a tree-sharing approach for policy and value functions with distinct learning rates, enhancing learning efficiency over millions of interactions. GBRL achieves competitive performance across a diverse array of tasks, excelling in domains with structured or categorical features. Additionally, we present a high-performance, GPU-accelerated implementation that integrates seamlessly with widely-used RL libraries (available at https://github.com/NVlabs/gbrl). GBRL expands the toolkit for RL practitioners, demonstrating the viability and promise of GBT within the RL paradigm, particularly in domains characterized by structured or categorical features.

Numerical reasoning over text (NRoT) presents unique challenges that are not well addressed by existing pre-training objectives. We explore five sequential training schedules that adapt a pre-trained T5 model for NRoT. Our final model is adapted from T5, but further pre-trained on three datasets designed to strengthen skills necessary for NRoT and general reading comprehension before being fine-tuned on the Discrete Reasoning over Text (DROP) dataset. The training improves DROP's adjusted F1 performance (a numeracy-focused score) from 45.90 to 70.83. Our model closes in on GenBERT (72.4), a custom BERT-Base model using the same datasets with significantly more parameters. We show that training the T5 multitasking framework with multiple numerical reasoning datasets of increasing difficulty, good performance on DROP can be achieved without manually engineering partitioned functionality between distributed and symbol modules.

Retrieval Augmented Generation (RAG) system is important in domains such as e-commerce, which has many long-tail entities and frequently updated information. Most existing works adopt separate modules for retrieval and generation, which may be suboptimal since the retrieval task and the generation task cannot benefit from each other to improve performance. We propose a novel Backbone Shared RAG framework (BSharedRAG). It first uses a domain-specific corpus to continually pre-train a base model as a domain-specific backbone model and then trains two plug-and-play Low-Rank Adaptation (LoRA) modules based on the shared backbone to minimize retrieval and generation losses respectively. Experimental results indicate that our proposed BSharedRAG outperforms baseline models by 5% and 13% in Hit@3 upon two datasets in retrieval evaluation and by 23% in terms of BLEU-3 in generation evaluation. Our codes, models, and dataset are available at https://bsharedrag.github.io.

Relational graph neural networks (RGNNs) are graph neural networks (GNNs) with dedicated structures for modeling the different types of nodes and/or edges in heterogeneous graphs. While RGNNs have been increasingly adopted in many real-world applications due to their versatility and accuracy, they pose performance and system design challenges due to their inherent computation patterns, gap between the programming interface and kernel APIs, and heavy programming efforts in optimizing kernels caused by their coupling with data layout and heterogeneity. To systematically address these challenges, we propose Pigeon, a novel two-level intermediate representation (IR) and its code generator framework, that (a) represents the key properties of the RGNN models to bridge the gap between the programming interface and kernel APIs, (b) decouples model semantics, data layout, and operators-specific optimization from each other to reduce programming efforts, (c) expresses and leverages optimization opportunities in inter-operator transforms, data layout, and operator-specific schedules. By building on one general matrix multiply (GEMM) template and a node/edge traversal template, Pigeon achieves up to 7.8x speed-up in inference and 5.6x speed-up in training compared with the state-of-the-art public systems in select models, i.e., RGCN, RGAT, HGT, when running heterogeneous graphs provided by Deep Graph Library (DGL) and Open Graph Benchmark (OGB). Pigeon also triggers fewer out-of-memory (OOM) errors. In addition, we propose linear operator fusion and compact materialization to further accelerate the system by up to 2.2x.

Recent prevailing works on graph machine learning typically follow a similar methodology that involves designing advanced variants of graph neural networks (GNNs) to maintain the superior performance of GNNs on different graphs. In this paper, we aim to streamline the GNN design process and leverage the advantages of Large Language Models (LLMs) to improve the performance of GNNs on downstream tasks. We formulate a new paradigm, coined "LLMs-as-Consultants," which integrates LLMs with GNNs in an interactive manner. A framework named LOGIN (LLM Consulted GNN training) is instantiated, empowering the interactive utilization of LLMs within the GNN training process. First, we attentively craft concise prompts for spotted nodes, carrying comprehensive semantic and topological information, and serving as input to LLMs. Second, we refine GNNs by devising a complementary coping mechanism that utilizes the responses from LLMs, depending on their correctness. We empirically evaluate the effectiveness of LOGIN on node classification tasks across both homophilic and heterophilic graphs. The results illustrate that even basic GNN architectures, when employed within the proposed LLMs-as-Consultants paradigm, can achieve comparable performance to advanced GNNs with intricate designs. Our codes are available at https://github.com/QiaoYRan/LOGIN.

Financial portfolio management is the process of constant redistribution of a fund into different financial products. This paper presents a financial-model-free Reinforcement Learning framework to provide a deep machine learning solution to the portfolio management problem. The framework consists of the Ensemble of Identical Independent Evaluators (EIIE) topology, a Portfolio-Vector Memory (PVM), an Online Stochastic Batch Learning (OSBL) scheme, and a fully exploiting and explicit reward function. This framework is realized in three instants in this work with a Convolutional Neural Network (CNN), a basic Recurrent Neural Network (RNN), and a Long Short-Term Memory (LSTM). They are, along with a number of recently reviewed or published portfolio-selection strategies, examined in three back-test experiments with a trading period of 30 minutes in a cryptocurrency market. Cryptocurrencies are electronic and decentralized alternatives to government-issued money, with Bitcoin as the best-known example of a cryptocurrency. All three instances of the framework monopolize the top three positions in all experiments, outdistancing other compared trading algorithms. Although with a high commission rate of 0.25% in the backtests, the framework is able to achieve at least 4-fold returns in 50 days.

In this study, we propose a multi branched network approach to predict the dynamics of a physics attractor characterized by intricate and chaotic behavior. We introduce a unique neural network architecture comprised of Radial Basis Function (RBF) layers combined with an attention mechanism designed to effectively capture nonlinear inter-dependencies inherent in the attractor's temporal evolution. Our results demonstrate successful prediction of the attractor's trajectory across 100 predictions made using a real-world dataset of 36,700 time-series observations encompassing approximately 28 minutes of activity. To further illustrate the performance of our proposed technique, we provide comprehensive visualizations depicting the attractor's original and predicted behaviors alongside quantitative measures comparing observed versus estimated outcomes. Overall, this work showcases the potential of advanced machine learning algorithms in elucidating hidden structures in complex physical systems while offering practical applications in various domains requiring accurate short-term forecasting capabilities.

TorchGAN is a PyTorch based framework for writing succinct and comprehensible code for training and evaluation of Generative Adversarial Networks. The framework's modular design allows effortless customization of the model architecture, loss functions, training paradigms, and evaluation metrics. The key features of TorchGAN are its extensibility, built-in support for a large number of popular models, losses and evaluation metrics, and zero overhead compared to vanilla PyTorch. By using the framework to implement several popular GAN models, we demonstrate its extensibility and ease of use. We also benchmark the training time of our framework for said models against the corresponding baseline PyTorch implementations and observe that TorchGAN's features bear almost zero overhead.

This paper presents an advanced mathematical problem-solving framework, LLaMA-Berry, for enhancing the mathematical reasoning ability of Large Language Models (LLMs). The framework combines Monte Carlo Tree Search (MCTS) with iterative Self-Refine to optimize the reasoning path and utilizes a pairwise reward model to evaluate different paths globally. By leveraging the self-critic and rewriting capabilities of LLMs, Self-Refine applied to MCTS (SR-MCTS) overcomes the inefficiencies and limitations of conventional step-wise and greedy search algorithms by fostering a more efficient exploration of solution spaces. Pairwise Preference Reward Model~(PPRM), inspired by Reinforcement Learning from Human Feedback (RLHF), is then used to model pairwise preferences between solutions, utilizing an Enhanced Borda Count (EBC) method to synthesize these preferences into a global ranking score to find better answers. This approach addresses the challenges of scoring variability and non-independent distributions in mathematical reasoning tasks. The framework has been tested on general and advanced benchmarks, showing superior performance in terms of search efficiency and problem-solving capability compared to existing methods like ToT and rStar, particularly in complex Olympiad-level benchmarks, including GPQA, AIME24 and AMC23.

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.

Graph Neural Networks (GNNs) are popular models for graph learning problems. GNNs show strong empirical performance in many practical tasks. However, the theoretical properties have not been completely elucidated. In this paper, we investigate whether GNNs can exploit the graph structure from the perspective of the expressive power of GNNs. In our analysis, we consider graph generation processes that are controlled by hidden (or latent) node features, which contain all information about the graph structure. A typical example of this framework is kNN graphs constructed from the hidden features. In our main results, we show that GNNs can recover the hidden node features from the input graph alone, even when all node features, including the hidden features themselves and any indirect hints, are unavailable. GNNs can further use the recovered node features for downstream tasks. These results show that GNNs can fully exploit the graph structure by themselves, and in effect, GNNs can use both the hidden and explicit node features for downstream tasks. In the experiments, we confirm the validity of our results by showing that GNNs can accurately recover the hidden features using a GNN architecture built based on our theoretical analysis.

Though recent end-to-end neural models have shown promising progress on Conversational Recommender System (CRS), two key challenges still remain. First, the recommended items cannot be always incorporated into the generated replies precisely and appropriately. Second, only the items mentioned in the training corpus have a chance to be recommended in the conversation. To tackle these challenges, we introduce a novel framework called NTRD for recommender dialogue system that decouples the dialogue generation from the item recommendation. NTRD has two key components, i.e., response template generator and item selector. The former adopts an encoder-decoder model to generate a response template with slot locations tied to target items, while the latter fills in slot locations with the proper items using a sufficient attention mechanism. Our approach combines the strengths of both classical slot filling approaches (that are generally controllable) and modern neural NLG approaches (that are generally more natural and accurate). Extensive experiments on the benchmark ReDial show our NTRD significantly outperforms the previous state-of-the-art methods. Besides, our approach has the unique advantage to produce novel items that do not appear in the training set of dialogue corpus. The code is available at https://github.com/jokieleung/NTRD.

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the multi-modality and noise-sensitive nature of molecule geometry. This work introduces Geometric Bayesian Flow Networks (GeoBFN), which naturally fits molecule geometry by modeling diverse modalities in the differentiable parameter space of distributions. GeoBFN maintains the SE-(3) invariant density modeling property by incorporating equivariant inter-dependency modeling on parameters of distributions and unifying the probabilistic modeling of different modalities. Through optimized training and sampling techniques, we demonstrate that GeoBFN achieves state-of-the-art performance on multiple 3D molecule generation benchmarks in terms of generation quality (90.87% molecule stability in QM9 and 85.6% atom stability in GEOM-DRUG. GeoBFN can also conduct sampling with any number of steps to reach an optimal trade-off between efficiency and quality (e.g., 20-times speedup without sacrificing performance).

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

Virtual sensing techniques allow for inferring signals at new unmonitored locations by exploiting spatio-temporal measurements coming from physical sensors at different locations. However, as the sensor coverage becomes sparse due to costs or other constraints, physical proximity cannot be used to support interpolation. In this paper, we overcome this challenge by leveraging dependencies between the target variable and a set of correlated variables (covariates) that can frequently be associated with each location of interest. From this viewpoint, covariates provide partial observability, and the problem consists of inferring values for unobserved channels by exploiting observations at other locations to learn how such variables can correlate. We introduce a novel graph-based methodology to exploit such relationships and design a graph deep learning architecture, named GgNet, implementing the framework. The proposed approach relies on propagating information over a nested graph structure that is used to learn dependencies between variables as well as locations. GgNet is extensively evaluated under different virtual sensing scenarios, demonstrating higher reconstruction accuracy compared to the state-of-the-art.

Knowledge graphs enable a wide variety of applications, including question answering and information retrieval. Despite the great effort invested in their creation and maintenance, even the largest (e.g., Yago, DBPedia or Wikidata) remain incomplete. We introduce Relational Graph Convolutional Networks (R-GCNs) and apply them to two standard knowledge base completion tasks: Link prediction (recovery of missing facts, i.e. subject-predicate-object triples) and entity classification (recovery of missing entity attributes). R-GCNs are related to a recent class of neural networks operating on graphs, and are developed specifically to deal with the highly multi-relational data characteristic of realistic knowledge bases. We demonstrate the effectiveness of R-GCNs as a stand-alone model for entity classification. We further show that factorization models for link prediction such as DistMult can be significantly improved by enriching them with an encoder model to accumulate evidence over multiple inference steps in the relational graph, demonstrating a large improvement of 29.8% on FB15k-237 over a decoder-only baseline.

A vector database is used to store high-dimensional data that cannot be characterized by traditional DBMS. Although there are not many articles describing existing or introducing new vector database architectures, the approximate nearest neighbor search problem behind vector databases has been studied for a long time, and considerable related algorithmic articles can be found in the literature. This article attempts to comprehensively review relevant algorithms to provide a general understanding of this booming research area. The basis of our framework categorises these studies by the approach of solving ANNS problem, respectively hash-based, tree-based, graph-based and quantization-based approaches. Then we present an overview of existing challenges for vector databases. Lastly, we sketch how vector databases can be combined with large language models and provide new possibilities.

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising weight-space models that are equivariant to the permutation symmetries of simple feedforward networks. However, they are not applicable to general architectures, since the permutation symmetries of a weight space can be complicated by recurrence or residual connections. This work proposes an algorithm that automatically constructs permutation equivariant models, which we refer to as universal neural functionals (UNFs), for any weight space. Among other applications, we demonstrate how UNFs can be substituted into existing learned optimizer designs, and find promising improvements over prior methods when optimizing small image classifiers and language models. Our results suggest that learned optimizers can benefit from considering the (symmetry) structure of the weight space they optimize. We open-source our library for constructing UNFs at https://github.com/AllanYangZhou/universal_neural_functional.

OpenAI's recent introduction of Reinforcement Fine-Tuning (RFT) showcases the potential of reasoning foundation model and offers a new paradigm for fine-tuning beyond simple pattern imitation. This technical report presents OpenRFT, our attempt to fine-tune generalist reasoning models for domain-specific tasks under the same settings as RFT. OpenRFT addresses two key challenges of lacking reasoning step data and the limited quantity of training samples, by leveraging the domain-specific samples in three ways: question augmentation, synthesizing reasoning-process data, and few-shot ICL. The evaluation is conducted on SciKnowEval, where OpenRFT achieves notable performance gains with only 100 domain-specific samples for each task. More experimental results will be updated continuously in later versions. Source codes, datasets, and models are disclosed at: https://github.com/ADaM-BJTU/OpenRFT

In this paper, we present LiGNN, a deployed large-scale Graph Neural Networks (GNNs) Framework. We share our insight on developing and deployment of GNNs at large scale at LinkedIn. We present a set of algorithmic improvements to the quality of GNN representation learning including temporal graph architectures with long term losses, effective cold start solutions via graph densification, ID embeddings and multi-hop neighbor sampling. We explain how we built and sped up by 7x our large-scale training on LinkedIn graphs with adaptive sampling of neighbors, grouping and slicing of training data batches, specialized shared-memory queue and local gradient optimization. We summarize our deployment lessons and learnings gathered from A/B test experiments. The techniques presented in this work have contributed to an approximate relative improvements of 1% of Job application hearing back rate, 2% Ads CTR lift, 0.5% of Feed engaged daily active users, 0.2% session lift and 0.1% weekly active user lift from people recommendation. We believe that this work can provide practical solutions and insights for engineers who are interested in applying Graph neural networks at large scale.

We introduce a framework for automatically defining and learning deep generative models with problem-specific structure. We tackle problem domains that are more traditionally solved by algorithms such as sorting, constraint satisfaction for Sudoku, and matrix factorization. Concretely, we train diffusion models with an architecture tailored to the problem specification. This problem specification should contain a graphical model describing relationships between variables, and often benefits from explicit representation of subcomputations. Permutation invariances can also be exploited. Across a diverse set of experiments we improve the scaling relationship between problem dimension and our model's performance, in terms of both training time and final accuracy. Our code can be found at https://github.com/plai-group/gsdm.

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.

Neural ranking models (NRMs) have attracted considerable attention in information retrieval. Unfortunately, NRMs may inherit the adversarial vulnerabilities of general neural networks, which might be leveraged by black-hat search engine optimization practitioners. Recently, adversarial attacks against NRMs have been explored in the paired attack setting, generating an adversarial perturbation to a target document for a specific query. In this paper, we focus on a more general type of perturbation and introduce the topic-oriented adversarial ranking attack task against NRMs, which aims to find an imperceptible perturbation that can promote a target document in ranking for a group of queries with the same topic. We define both static and dynamic settings for the task and focus on decision-based black-box attacks. We propose a novel framework to improve topic-oriented attack performance based on a surrogate ranking model. The attack problem is formalized as a Markov decision process (MDP) and addressed using reinforcement learning. Specifically, a topic-oriented reward function guides the policy to find a successful adversarial example that can be promoted in rankings to as many queries as possible in a group. Experimental results demonstrate that the proposed framework can significantly outperform existing attack strategies, and we conclude by re-iterating that there exist potential risks for applying NRMs in the real world.

Existing NAS methods suffer from either an excessive amount of time for repetitive sampling and training of many task-irrelevant architectures. To tackle such limitations of existing NAS methods, we propose a paradigm shift from NAS to a novel conditional Neural Architecture Generation (NAG) framework based on diffusion models, dubbed DiffusionNAG. Specifically, we consider the neural architectures as directed graphs and propose a graph diffusion model for generating them. Moreover, with the guidance of parameterized predictors, DiffusionNAG can flexibly generate task-optimal architectures with the desired properties for diverse tasks, by sampling from a region that is more likely to satisfy the properties. This conditional NAG scheme is significantly more efficient than previous NAS schemes which sample the architectures and filter them using the property predictors. We validate the effectiveness of DiffusionNAG through extensive experiments in two predictor-based NAS scenarios: Transferable NAS and Bayesian Optimization (BO)-based NAS. DiffusionNAG achieves superior performance with speedups of up to 35 times when compared to the baselines on Transferable NAS benchmarks. Furthermore, when integrated into a BO-based algorithm, DiffusionNAG outperforms existing BO-based NAS approaches, particularly in the large MobileNetV3 search space on the ImageNet 1K dataset. Code is available at https://github.com/CownowAn/DiffusionNAG.

We show how the Schur-Weyl duality that exists between the partition algebra and the symmetric group results in a stronger theoretical foundation for characterising all of the possible permutation equivariant neural networks whose layers are some tensor power of the permutation representation M_n of the symmetric group S_n. In doing so, we unify two separate bodies of literature, and we correct some of the major results that are now widely quoted by the machine learning community. In particular, we find a basis of matrices for the learnable, linear, permutation equivariant layer functions between such tensor power spaces in the standard basis of M_n by using an elegant graphical representation of a basis of set partitions for the partition algebra and its related vector spaces. Also, we show how we can calculate the number of weights that must appear in these layer functions by looking at certain paths through the McKay quiver for M_n. Finally, we describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

In nature, the behaviors of many complex systems can be described by parsimonious math equations. Automatically distilling these equations from limited data is cast as a symbolic regression process which hitherto remains a grand challenge. Keen efforts in recent years have been placed on tackling this issue and demonstrated success in symbolic regression. However, there still exist bottlenecks that current methods struggle to break when the discrete search space tends toward infinity and especially when the underlying math formula is intricate. To this end, we propose a novel Reinforcement Symbolic Regression Machine (RSRM) that masters the capability of uncovering complex math equations from only scarce data. The RSRM model is composed of three key modules: (1) a Monte Carlo tree search (MCTS) agent that explores optimal math expression trees consisting of pre-defined math operators and variables, (2) a Double Q-learning block that helps reduce the feasible search space of MCTS via properly understanding the distribution of reward, and (3) a modulated sub-tree discovery block that heuristically learns and defines new math operators to improve representation ability of math expression trees. Biding of these modules yields the state-of-the-art performance of RSRM in symbolic regression as demonstrated by multiple sets of benchmark examples. The RSRM model shows clear superiority over several representative baseline models.

Despite its outstanding performance in various graph tasks, vanilla Message Passing Neural Network (MPNN) usually fails in link prediction tasks, as it only uses representations of two individual target nodes and ignores the pairwise relation between them. To capture the pairwise relations, some models add manual features to the input graph and use the output of MPNN to produce pairwise representations. In contrast, others directly use manual features as pairwise representations. Though this simplification avoids applying a GNN to each link individually and thus improves scalability, these models still have much room for performance improvement due to the hand-crafted and unlearnable pairwise features. To upgrade performance while maintaining scalability, we propose Neural Common Neighbor (NCN), which uses learnable pairwise representations. To further boost NCN, we study the unobserved link problem. The incompleteness of the graph is ubiquitous and leads to distribution shifts between the training and test set, loss of common neighbor information, and performance degradation of models. Therefore, we propose two intervention methods: common neighbor completion and target link removal. Combining the two methods with NCN, we propose Neural Common Neighbor with Completion (NCNC). NCN and NCNC outperform recent strong baselines by large margins. NCNC achieves state-of-the-art performance in link prediction tasks. Our code is available at https://github.com/GraphPKU/NeuralCommonNeighbor.

We present Marian, an efficient and self-contained Neural Machine Translation framework with an integrated automatic differentiation engine based on dynamic computation graphs. Marian is written entirely in C++. We describe the design of the encoder-decoder framework and demonstrate that a research-friendly toolkit can achieve high training and translation speed.

Matbench Discovery simulates the deployment of machine learning (ML) energy models in a high-throughput search for stable inorganic crystals. We address the disconnect between (i) thermodynamic stability and formation energy and (ii) in-domain vs out-of-distribution performance. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with further insights into trade-offs between various performance metrics. To answer the question which ML methodology performs best at materials discovery, our initial release explores a variety of models including random forests, graph neural networks (GNN), one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials (UIP). Ranked best-to-worst by their test set F1 score on thermodynamic stability prediction, we find CHGNet > M3GNet > MACE > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi tessellation fingerprints with random forest. The top 3 models are UIPs, the winning methodology for ML-guided materials discovery, achieving F1 scores of ~0.6 for crystal stability classification and discovery acceleration factors (DAF) of up to 5x on the first 10k most stable predictions compared to dummy selection from our test set. We also highlight a sharp disconnect between commonly used global regression metrics and more task-relevant classification metrics. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV/atom above the convex hull where most materials are. Our results highlight the need to focus on classification metrics that actually correlate with improved stability hit rate.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

Identifying significant references within the complex interrelations of a citation knowledge graph is challenging, which encompasses connections through citations, authorship, keywords, and other relational attributes. The Paper Source Tracing (PST) task seeks to automate the identification of pivotal references for given scholarly articles utilizing advanced data mining techniques. In the KDD CUP 2024, we design a recommendation-based framework tailored for the PST task. This framework employs the Neural Collaborative Filtering (NCF) model to generate final predictions. To process the textual attributes of the papers and extract input features for the model, we utilize SciBERT, a pre-trained language model. According to the experimental results, our method achieved a score of 0.37814 on the Mean Average Precision (MAP) metric, outperforming baseline models and ranking 11th among all participating teams. The source code is publicly available at https://github.com/MyLove-XAB/KDDCupFinal.

We propose Riemannian Flow Matching (RFM), a simple yet powerful framework for training continuous normalizing flows on manifolds. Existing methods for generative modeling on manifolds either require expensive simulation, are inherently unable to scale to high dimensions, or use approximations for limiting quantities that result in biased training objectives. Riemannian Flow Matching bypasses these limitations and offers several advantages over previous approaches: it is simulation-free on simple geometries, does not require divergence computation, and computes its target vector field in closed-form. The key ingredient behind RFM is the construction of a relatively simple premetric for defining target vector fields, which encompasses the existing Euclidean case. To extend to general geometries, we rely on the use of spectral decompositions to efficiently compute premetrics on the fly. Our method achieves state-of-the-art performance on many real-world non-Euclidean datasets, and we demonstrate tractable training on general geometries, including triangular meshes with highly non-trivial curvature and boundaries.

With the emerging trend of GPT models, we have established a framework called AutoML-GPT that integrates a comprehensive set of tools and libraries. This framework grants users access to a wide range of data preprocessing techniques, feature engineering methods, and model selection algorithms. Through a conversational interface, users can specify their requirements, constraints, and evaluation metrics. Throughout the process, AutoML-GPT employs advanced techniques for hyperparameter optimization and model selection, ensuring that the resulting model achieves optimal performance. The system effectively manages the complexity of the machine learning pipeline, guiding users towards the best choices without requiring deep domain knowledge. Through our experimental results on diverse datasets, we have demonstrated that AutoML-GPT significantly reduces the time and effort required for machine learning tasks. Its ability to leverage the vast knowledge encoded in large language models enables it to provide valuable insights, identify potential pitfalls, and suggest effective solutions to common challenges faced during model training.

Query expansion with pseudo-relevance feedback (PRF) is a powerful approach to enhance the effectiveness in information retrieval. Recently, with the rapid advance of deep learning techniques, neural text generation has achieved promising success in many natural language tasks. To leverage the strength of text generation for information retrieval, in this article, we propose a novel approach which effectively integrates text generation models into PRF-based query expansion. In particular, our approach generates augmented query terms via neural text generation models conditioned on both the initial query and pseudo-relevance feedback. Moreover, in order to train the generative model, we adopt the conditional generative adversarial nets (CGANs) and propose the PRF-CGAN method in which both the generator and the discriminator are conditioned on the pseudo-relevance feedback. We evaluate the performance of our approach on information retrieval tasks using two benchmark datasets. The experimental results show that our approach achieves comparable performance or outperforms traditional query expansion methods on both the retrieval and reranking tasks.

Score-based generative models (SGMs) are a powerful class of generative models that exhibit remarkable empirical performance. Score-based generative modelling (SGM) consists of a ``noising'' stage, whereby a diffusion is used to gradually add Gaussian noise to data, and a generative model, which entails a ``denoising'' process defined by approximating the time-reversal of the diffusion. Existing SGMs assume that data is supported on a Euclidean space, i.e. a manifold with flat geometry. In many domains such as robotics, geoscience or protein modelling, data is often naturally described by distributions living on Riemannian manifolds and current SGM techniques are not appropriate. We introduce here Riemannian Score-based Generative Models (RSGMs), a class of generative models extending SGMs to Riemannian manifolds. We demonstrate our approach on a variety of manifolds, and in particular with earth and climate science spherical data.

Foundation models are redefining how AI systems are built. Practitioners now follow a standard procedure to build their machine learning solutions: from a pre-trained foundation model, they fine-tune the weights on the target task of interest. So, the Internet is swarmed by a handful of foundation models fine-tuned on many diverse tasks: these individual fine-tunings exist in isolation without benefiting from each other. In our opinion, this is a missed opportunity, as these specialized models contain rich and diverse features. In this paper, we thus propose model ratatouille, a new strategy to recycle the multiple fine-tunings of the same foundation model on diverse auxiliary tasks. Specifically, we repurpose these auxiliary weights as initializations for multiple parallel fine-tunings on the target task; then, we average all fine-tuned weights to obtain the final model. This recycling strategy aims at maximizing the diversity in weights by leveraging the diversity in auxiliary tasks. Empirically, it improves the state of the art on the reference DomainBed benchmark for out-of-distribution generalization. Looking forward, this work contributes to the emerging paradigm of updatable machine learning where, akin to open-source software development, the community collaborates to reliably update machine learning models.

In this work, we introduce ChemBFN, a language model that handles chemistry tasks based on Bayesian flow networks working on discrete data. A new accuracy schedule is proposed to improve the sampling quality by significantly reducing the reconstruction loss. We show evidence that our method is appropriate for generating molecules with satisfied diversity even when a smaller number of sampling steps is used. A classifier-free guidance method is adapted for conditional generation. It is also worthwhile to point out that after generative training, our model can be fine-tuned on regression and classification tasks with the state-of-the-art performance, which opens the gate of building all-in-one models in a single module style. Our model has been open sourced at https://github.com/Augus1999/bayesian-flow-network-for-chemistry.

We present sketch-rnn, a recurrent neural network (RNN) able to construct stroke-based drawings of common objects. The model is trained on thousands of crude human-drawn images representing hundreds of classes. We outline a framework for conditional and unconditional sketch generation, and describe new robust training methods for generating coherent sketch drawings in a vector format.

The Mixture of Experts architecture allows for outrageously large neural networks by scaling model parameter size independently from computational demand (FLOPs). However, current DNN frameworks cannot effectively support the dynamic data flow in Mixture of Experts, and implementations on top of these frameworks need to use workarounds that introduce significant overheads. To address the limitation of these frameworks, we present DynaMoE, a DNN library that uses dynamic recompilations to optimize and adapt the use of computational resources to the dynamic needs of Mixture of Experts models. Our evaluation shows that DynaMoE achieves a 1.8x speedup and supports 2.3x larger model sizes when compared to existing MoE systems, even when not using recompilations. We then present further optimizations enabled by dynamic recompilations that yield an additional 1.7x speedup while simultaneously reducing memory pressure and improving model quality.

Red teaming is a common strategy for identifying weaknesses in generative language models (LMs), where adversarial prompts are produced that trigger an LM to generate unsafe responses. Red teaming is instrumental for both model alignment and evaluation, but is labor-intensive and difficult to scale when done by humans. In this paper, we present Gradient-Based Red Teaming (GBRT), a red teaming method for automatically generating diverse prompts that are likely to cause an LM to output unsafe responses. GBRT is a form of prompt learning, trained by scoring an LM response with a safety classifier and then backpropagating through the frozen safety classifier and LM to update the prompt. To improve the coherence of input prompts, we introduce two variants that add a realism loss and fine-tune a pretrained model to generate the prompts instead of learning the prompts directly. Our experiments show that GBRT is more effective at finding prompts that trigger an LM to generate unsafe responses than a strong reinforcement learning-based red teaming approach, and succeeds even when the LM has been fine-tuned to produce safer outputs.

Large language models (LLMs) have shown increasing capability in problem-solving and decision-making, largely based on the step-by-step chain-of-thought reasoning processes. However, it has been increasingly challenging to evaluate the reasoning capability of LLMs. Concretely, existing outcome-based benchmarks begin to saturate and become less sufficient to monitor the progress. To this end, we present a process-based benchmark MR-BEN that demands a meta reasoning skill, where LMs are asked to locate and analyse potential errors in automatically generated reasoning steps. MR-BEN is a comprehensive benchmark comprising 5,975 questions collected from human experts, covering various subjects such as physics, chemistry, logic, coding, and more. Through our designed metrics for assessing meta-reasoning on this benchmark, we identify interesting limitations and weaknesses of current LLMs (open-source and closed-source models). For example, open-source models are seemingly comparable to GPT-4 on outcome-based benchmarks, but they lag far behind on our benchmark, revealing the underlying reasoning capability gap between them. Our dataset and codes are available on https://randolph-zeng.github.io/Mr-Ben.github.io/.

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

This paper presents a new approach that integrates deep learning with computational chess, using both the Mixture of Experts (MoE) method and Monte-Carlo Tree Search (MCTS). Our methodology employs a suite of specialized models, each designed to respond to specific changes in the game's input data. This results in a framework with sparsely activated models, which provides significant computational benefits. Our framework combines the MoE method with MCTS, in order to align it with the strategic phases of chess, thus departing from the conventional ``one-for-all'' model. Instead, we utilize distinct game phase definitions to effectively distribute computational tasks across multiple expert neural networks. Our empirical research shows a substantial improvement in playing strength, surpassing the traditional single-model framework. This validates the efficacy of our integrated approach and highlights the potential of incorporating expert knowledge and strategic principles into neural network design. The fusion of MoE and MCTS offers a promising avenue for advancing machine learning architectures.

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal step forward in the shift from conventional force fields to neural network-based potentials. The evolution of TorchMD-Net into a more comprehensive and versatile framework is highlighted, incorporating cutting-edge architectures such as TensorNet. This transformation is achieved through a modular design approach, encouraging customized applications within the scientific community. The most notable enhancement is a significant improvement in computational efficiency, achieving a very remarkable acceleration in the computation of energy and forces for TensorNet models, with performance gains ranging from 2-fold to 10-fold over previous iterations. Other enhancements include highly optimized neighbor search algorithms that support periodic boundary conditions and the smooth integration with existing molecular dynamics frameworks. Additionally, the updated version introduces the capability to integrate physical priors, further enriching its application spectrum and utility in research. The software is available at https://github.com/torchmd/torchmd-net.

Given an unconditional diffusion model and a predictor for a target property of interest (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. Existing methods, though effective in various individual applications, often lack theoretical grounding and rigorous testing on extensive benchmarks. As a result, they could even fail on simple tasks, and applying them to a new problem becomes unavoidably difficult. This paper introduces a novel algorithmic framework encompassing existing methods as special cases, unifying the study of training-free guidance into the analysis of an algorithm-agnostic design space. Via theoretical and empirical investigation, we propose an efficient and effective hyper-parameter searching strategy that can be readily applied to any downstream task. We systematically benchmark across 7 diffusion models on 16 tasks with 40 targets, and improve performance by 8.5% on average. Our framework and benchmark offer a solid foundation for conditional generation in a training-free manner.

Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we validate relative binding free energy (RBFE) accuracy using neural network potentials (NNPs) for the ligands. We utilize a novel NNP model, AceForce 1.0, based on the TensorNet architecture for small molecules that broadens the applicability to diverse drug-like compounds, including all important chemical elements and supporting charged molecules. Using established benchmarks, we show overall improved accuracy and correlation in binding affinity predictions compared with GAFF2 for molecular mechanics and ANI2-x for NNPs. Slightly less accuracy but comparable correlations with OPLS4. We also show that we can run the NNP simulations at 2 fs timestep, at least two times larger than previous NNP models, providing significant speed gains. The results show promise for further evolutions of free energy calculations using NNPs while demonstrating its practical use already with the current generation. The code and NNP model are publicly available for research use.

This paper presents EasyRAG, a simple, lightweight, and efficient retrieval-augmented generation framework for automated network operations. Our framework has three advantages. The first is accurate question answering. We designed a straightforward RAG scheme based on (1) a specific data processing workflow (2) dual-route sparse retrieval for coarse ranking (3) LLM Reranker for reranking (4) LLM answer generation and optimization. This approach achieved first place in the GLM4 track in the preliminary round and second place in the GLM4 track in the semifinals. The second is simple deployment. Our method primarily consists of BM25 retrieval and BGE-reranker reranking, requiring no fine-tuning of any models, occupying minimal VRAM, easy to deploy, and highly scalable; we provide a flexible code library with various search and generation strategies, facilitating custom process implementation. The last one is efficient inference. We designed an efficient inference acceleration scheme for the entire coarse ranking, reranking, and generation process that significantly reduces the inference latency of RAG while maintaining a good level of accuracy; each acceleration scheme can be plug-and-play into any component of the RAG process, consistently enhancing the efficiency of the RAG system. Our code and data are released at https://github.com/BUAADreamer/EasyRAG.

We present RelBench, a public benchmark for solving predictive tasks over relational databases with graph neural networks. RelBench provides databases and tasks spanning diverse domains and scales, and is intended to be a foundational infrastructure for future research. We use RelBench to conduct the first comprehensive study of Relational Deep Learning (RDL) (Fey et al., 2024), which combines graph neural network predictive models with (deep) tabular models that extract initial entity-level representations from raw tables. End-to-end learned RDL models fully exploit the predictive signal encoded in primary-foreign key links, marking a significant shift away from the dominant paradigm of manual feature engineering combined with tabular models. To thoroughly evaluate RDL against this prior gold-standard, we conduct an in-depth user study where an experienced data scientist manually engineers features for each task. In this study, RDL learns better models whilst reducing human work needed by more than an order of magnitude. This demonstrates the power of deep learning for solving predictive tasks over relational databases, opening up many new research opportunities enabled by RelBench.

Graph generation with Machine Learning is an open problem with applications in various research fields. In this work, we propose to cast the generative process of a graph into a sequential one, relying on a node ordering procedure. We use this sequential process to design a novel generative model composed of two recurrent neural networks that learn to predict the edges of graphs: the first network generates one endpoint of each edge, while the second network generates the other endpoint conditioned on the state of the first. We test our approach extensively on five different datasets, comparing with two well-known baselines coming from graph literature, and two recurrent approaches, one of which holds state of the art performances. Evaluation is conducted considering quantitative and qualitative characteristics of the generated samples. Results show that our approach is able to yield novel, and unique graphs originating from very different distributions, while retaining structural properties very similar to those in the training sample. Under the proposed evaluation framework, our approach is able to reach performances comparable to the current state of the art on the graph generation task.

The public model zoo containing enormous powerful pretrained model families (e.g., ResNet/DeiT) has reached an unprecedented scope than ever, which significantly contributes to the success of deep learning. As each model family consists of pretrained models with diverse scales (e.g., DeiT-Ti/S/B), it naturally arises a fundamental question of how to efficiently assemble these readily available models in a family for dynamic accuracy-efficiency trade-offs at runtime. To this end, we present Stitchable Neural Networks (SN-Net), a novel scalable and efficient framework for model deployment. It cheaply produces numerous networks with different complexity and performance trade-offs given a family of pretrained neural networks, which we call anchors. Specifically, SN-Net splits the anchors across the blocks/layers and then stitches them together with simple stitching layers to map the activations from one anchor to another. With only a few epochs of training, SN-Net effectively interpolates between the performance of anchors with varying scales. At runtime, SN-Net can instantly adapt to dynamic resource constraints by switching the stitching positions. Extensive experiments on ImageNet classification demonstrate that SN-Net can obtain on-par or even better performance than many individually trained networks while supporting diverse deployment scenarios. For example, by stitching Swin Transformers, we challenge hundreds of models in Timm model zoo with a single network. We believe this new elastic model framework can serve as a strong baseline for further research in wider communities.

The analysis of parametric and non-parametric uncertainties of very large dynamical systems requires the construction of a stochastic model of said system. Linear approaches relying on random matrix theory and principal componant analysis can be used when systems undergo low-frequency vibrations. In the case of fast dynamics and wave propagation, we investigate a random generator of boundary conditions for fast submodels by using machine learning. We show that the use of non-linear techniques in machine learning and data-driven methods is highly relevant. Physics-informed neural networks is a possible choice for a data-driven method to replace linear modal analysis. An architecture that support a random component is necessary for the construction of the stochastic model of the physical system for non-parametric uncertainties, since the goal is to learn the underlying probabilistic distribution of uncertainty in the data. Generative Adversarial Networks (GANs) are suited for such applications, where the Wasserstein-GAN with gradient penalty variant offers improved convergence results for our problem. The objective of our approach is to train a GAN on data from a finite element method code (Fenics) so as to extract stochastic boundary conditions for faster finite element predictions on a submodel. The submodel and the training data have both the same geometrical support. It is a zone of interest for uncertainty quantification and relevant to engineering purposes. In the exploitation phase, the framework can be viewed as a randomized and parametrized simulation generator on the submodel, which can be used as a Monte Carlo estimator.

In recent years, Multi-task Learning (MTL) has yielded immense success in Recommender System (RS) applications. However, current MTL-based recommendation models tend to disregard the session-wise patterns of user-item interactions because they are predominantly constructed based on item-wise datasets. Moreover, balancing multiple objectives has always been a challenge in this field, which is typically avoided via linear estimations in existing works. To address these issues, in this paper, we propose a Reinforcement Learning (RL) enhanced MTL framework, namely RMTL, to combine the losses of different recommendation tasks using dynamic weights. To be specific, the RMTL structure can address the two aforementioned issues by (i) constructing an MTL environment from session-wise interactions and (ii) training multi-task actor-critic network structure, which is compatible with most existing MTL-based recommendation models, and (iii) optimizing and fine-tuning the MTL loss function using the weights generated by critic networks. Experiments on two real-world public datasets demonstrate the effectiveness of RMTL with a higher AUC against state-of-the-art MTL-based recommendation models. Additionally, we evaluate and validate RMTL's compatibility and transferability across various MTL models.

In the field of language modeling, models augmented with retrieval components have emerged as a promising solution to address several challenges faced in the natural language processing (NLP) field, including knowledge grounding, interpretability, and scalability. Despite the primary focus on NLP, we posit that the paradigm of retrieval-enhancement can be extended to a broader spectrum of machine learning (ML) such as computer vision, time series prediction, and computational biology. Therefore, this work introduces a formal framework of this paradigm, Retrieval-Enhanced Machine Learning (REML), by synthesizing the literature in various domains in ML with consistent notations which is missing from the current literature. Also, we found that while a number of studies employ retrieval components to augment their models, there is a lack of integration with foundational Information Retrieval (IR) research. We bridge this gap between the seminal IR research and contemporary REML studies by investigating each component that comprises the REML framework. Ultimately, the goal of this work is to equip researchers across various disciplines with a comprehensive, formally structured framework of retrieval-enhanced models, thereby fostering interdisciplinary future research.

Neural algorithmic reasoning (NAR) is an emerging field that seeks to design neural networks that mimic classical algorithmic computations. Today, graph neural networks (GNNs) are widely used in neural algorithmic reasoners due to their message passing framework and permutation equivariance. In this extended abstract, we challenge this design choice, and replace the equivariant aggregation function with a recurrent neural network. While seemingly counter-intuitive, this approach has appropriate grounding when nodes have a natural ordering -- and this is the case frequently in established reasoning benchmarks like CLRS-30. Indeed, our recurrent NAR (RNAR) model performs very strongly on such tasks, while handling many others gracefully. A notable achievement of RNAR is its decisive state-of-the-art result on the Heapsort and Quickselect tasks, both deemed as a significant challenge for contemporary neural algorithmic reasoners -- especially the latter, where RNAR achieves a mean micro-F1 score of 87%.

We present ControlLLM, a novel framework that enables large language models (LLMs) to utilize multi-modal tools for solving complex real-world tasks. Despite the remarkable performance of LLMs, they still struggle with tool invocation due to ambiguous user prompts, inaccurate tool selection and parameterization, and inefficient tool scheduling. To overcome these challenges, our framework comprises three key components: (1) a task decomposer that breaks down a complex task into clear subtasks with well-defined inputs and outputs; (2) a Thoughts-on-Graph (ToG) paradigm that searches the optimal solution path on a pre-built tool graph, which specifies the parameter and dependency relations among different tools; and (3) an execution engine with a rich toolbox that interprets the solution path and runs the tools efficiently on different computational devices. We evaluate our framework on diverse tasks involving image, audio, and video processing, demonstrating its superior accuracy, efficiency, and versatility compared to existing methods.

Patient recruitment is challenging for clinical trials. We introduce TrialGPT, an end-to-end framework for zero-shot patient-to-trial matching with large language models. TrialGPT comprises three modules: it first performs large-scale filtering to retrieve candidate trials (TrialGPT-Retrieval); then predicts criterion-level patient eligibility (TrialGPT-Matching); and finally generates trial-level scores (TrialGPT-Ranking). We evaluate TrialGPT on three cohorts of 183 synthetic patients with over 75,000 trial annotations. TrialGPT-Retrieval can recall over 90% of relevant trials using less than 6% of the initial collection. Manual evaluations on 1,015 patient-criterion pairs show that TrialGPT-Matching achieves an accuracy of 87.3% with faithful explanations, close to the expert performance. The TrialGPT-Ranking scores are highly correlated with human judgments and outperform the best-competing models by 43.8% in ranking and excluding trials. Furthermore, our user study reveals that TrialGPT can reduce the screening time by 42.6% in patient recruitment. Overall, these results have demonstrated promising opportunities for patient-to-trial matching with TrialGPT.

The Non-Local Network (NLNet) presents a pioneering approach for capturing long-range dependencies, via aggregating query-specific global context to each query position. However, through a rigorous empirical analysis, we have found that the global contexts modeled by non-local network are almost the same for different query positions within an image. In this paper, we take advantage of this finding to create a simplified network based on a query-independent formulation, which maintains the accuracy of NLNet but with significantly less computation. We further observe that this simplified design shares similar structure with Squeeze-Excitation Network (SENet). Hence we unify them into a three-step general framework for global context modeling. Within the general framework, we design a better instantiation, called the global context (GC) block, which is lightweight and can effectively model the global context. The lightweight property allows us to apply it for multiple layers in a backbone network to construct a global context network (GCNet), which generally outperforms both simplified NLNet and SENet on major benchmarks for various recognition tasks. The code and configurations are released at https://github.com/xvjiarui/GCNet.

Convolution-BatchNorm (ConvBN) blocks are integral components in various computer vision tasks and other domains. A ConvBN block can operate in three modes: Train, Eval, and Deploy. While the Train mode is indispensable for training models from scratch, the Eval mode is suitable for transfer learning and beyond, and the Deploy mode is designed for the deployment of models. This paper focuses on the trade-off between stability and efficiency in ConvBN blocks: Deploy mode is efficient but suffers from training instability; Eval mode is widely used in transfer learning but lacks efficiency. To solve the dilemma, we theoretically reveal the reason behind the diminished training stability observed in the Deploy mode. Subsequently, we propose a novel Tune mode to bridge the gap between Eval mode and Deploy mode. The proposed Tune mode is as stable as Eval mode for transfer learning, and its computational efficiency closely matches that of the Deploy mode. Through extensive experiments in object detection, classification, and adversarial example generation across 5 datasets and 12 model architectures, we demonstrate that the proposed Tune mode retains the performance while significantly reducing GPU memory footprint and training time, thereby contributing efficient ConvBN blocks for transfer learning and beyond. Our method has been integrated into both PyTorch (general machine learning framework) and MMCV/MMEngine (computer vision framework). Practitioners just need one line of code to enjoy our efficient ConvBN blocks thanks to PyTorch's builtin machine learning compilers.

Manifold-valued measurements exist in numerous applications within computer vision and machine learning. Recent studies have extended Deep Neural Networks (DNNs) to manifolds, and concomitantly, normalization techniques have also been adapted to several manifolds, referred to as Riemannian normalization. Nonetheless, most of the existing Riemannian normalization methods have been derived in an ad hoc manner and only apply to specific manifolds. This paper establishes a unified framework for Riemannian Batch Normalization (RBN) techniques on Lie groups. Our framework offers the theoretical guarantee of controlling both the Riemannian mean and variance. Empirically, we focus on Symmetric Positive Definite (SPD) manifolds, which possess three distinct types of Lie group structures. Using the deformation concept, we generalize the existing Lie groups on SPD manifolds into three families of parameterized Lie groups. Specific normalization layers induced by these Lie groups are then proposed for SPD neural networks. We demonstrate the effectiveness of our approach through three sets of experiments: radar recognition, human action recognition, and electroencephalography (EEG) classification. The code is available at https://github.com/GitZH-Chen/LieBN.git.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

We introduce a new paradigm for generative modeling built on Continuous Normalizing Flows (CNFs), allowing us to train CNFs at unprecedented scale. Specifically, we present the notion of Flow Matching (FM), a simulation-free approach for training CNFs based on regressing vector fields of fixed conditional probability paths. Flow Matching is compatible with a general family of Gaussian probability paths for transforming between noise and data samples -- which subsumes existing diffusion paths as specific instances. Interestingly, we find that employing FM with diffusion paths results in a more robust and stable alternative for training diffusion models. Furthermore, Flow Matching opens the door to training CNFs with other, non-diffusion probability paths. An instance of particular interest is using Optimal Transport (OT) displacement interpolation to define the conditional probability paths. These paths are more efficient than diffusion paths, provide faster training and sampling, and result in better generalization. Training CNFs using Flow Matching on ImageNet leads to consistently better performance than alternative diffusion-based methods in terms of both likelihood and sample quality, and allows fast and reliable sample generation using off-the-shelf numerical ODE solvers.

The rise of deep neural networks offers new opportunities in optimizing recommender systems. However, optimizing recommender systems using deep neural networks requires delicate architecture fabrication. We propose NASRec, a paradigm that trains a single supernet and efficiently produces abundant models/sub-architectures by weight sharing. To overcome the data multi-modality and architecture heterogeneity challenges in the recommendation domain, NASRec establishes a large supernet (i.e., search space) to search the full architectures. The supernet incorporates versatile choice of operators and dense connectivity to minimize human efforts for finding priors. The scale and heterogeneity in NASRec impose several challenges, such as training inefficiency, operator-imbalance, and degraded rank correlation. We tackle these challenges by proposing single-operator any-connection sampling, operator-balancing interaction modules, and post-training fine-tuning. Our crafted models, NASRecNet, show promising results on three Click-Through Rates (CTR) prediction benchmarks, indicating that NASRec outperforms both manually designed models and existing NAS methods with state-of-the-art performance. Our work is publicly available at https://github.com/facebookresearch/NasRec.

Large Language Models (LLMs) have demonstrated remarkable potential in scientific domains, yet a fundamental question remains unanswered: Can we simulate human research communities with LLMs? Addressing this question can deepen our understanding of the processes behind idea brainstorming and inspire the automatic discovery of novel scientific insights. In this work, we propose ResearchTown, a multi-agent framework for research community simulation. Within this framework, the human research community is simplified and modeled as an agent-data graph, where researchers and papers are represented as agent-type and data-type nodes, respectively, and connected based on their collaboration relationships. We also introduce TextGNN, a text-based inference framework that models various research activities (e.g., paper reading, paper writing, and review writing) as special forms of a unified message-passing process on the agent-data graph. To evaluate the quality of the research simulation, we present ResearchBench, a benchmark that uses a node-masking prediction task for scalable and objective assessment based on similarity. Our experiments reveal three key findings: (1) ResearchTown can provide a realistic simulation of collaborative research activities, including paper writing and review writing; (2) ResearchTown can maintain robust simulation with multiple researchers and diverse papers; (3) ResearchTown can generate interdisciplinary research ideas that potentially inspire novel research directions.

OpenNRE is an open-source and extensible toolkit that provides a unified framework to implement neural models for relation extraction (RE). Specifically, by implementing typical RE methods, OpenNRE not only allows developers to train custom models to extract structured relational facts from the plain text but also supports quick model validation for researchers. Besides, OpenNRE provides various functional RE modules based on both TensorFlow and PyTorch to maintain sufficient modularity and extensibility, making it becomes easy to incorporate new models into the framework. Besides the toolkit, we also release an online system to meet real-time extraction without any training and deploying. Meanwhile, the online system can extract facts in various scenarios as well as aligning the extracted facts to Wikidata, which may benefit various downstream knowledge-driven applications (e.g., information retrieval and question answering). More details of the toolkit and online system can be obtained from http://github.com/thunlp/OpenNRE.

Neural architecture search (NAS) with an accuracy predictor that predicts the accuracy of candidate architectures has drawn increasing attention due to its simplicity and effectiveness. Previous works usually employ neural network-based predictors which require more delicate design and are easy to overfit. Considering that most architectures are represented as sequences of discrete symbols which are more like tabular data and preferred by non-neural predictors, in this paper, we study an alternative approach which uses non-neural model for accuracy prediction. Specifically, as decision tree based models can better handle tabular data, we leverage gradient boosting decision tree (GBDT) as the predictor for NAS. We demonstrate that the GBDT predictor can achieve comparable (if not better) prediction accuracy than neural network based predictors. Moreover, considering that a compact search space can ease the search process, we propose to prune the search space gradually according to important features derived from GBDT. In this way, NAS can be performed by first pruning the search space and then searching a neural architecture, which is more efficient and effective. Experiments on NASBench-101 and ImageNet demonstrate the effectiveness of using GBDT as predictor for NAS: (1) On NASBench-101, it is 22x, 8x, and 6x more sample efficient than random search, regularized evolution, and Monte Carlo Tree Search (MCTS) in finding the global optimum; (2) It achieves 24.2% top-1 error rate on ImageNet, and further achieves 23.4% top-1 error rate on ImageNet when enhanced with search space pruning. Code is provided at https://github.com/renqianluo/GBDT-NAS.

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from O(L^6) to O(L^3), where L is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

Existing neural information retrieval (IR) models have often been studied in homogeneous and narrow settings, which has considerably limited insights into their out-of-distribution (OOD) generalization capabilities. To address this, and to facilitate researchers to broadly evaluate the effectiveness of their models, we introduce Benchmarking-IR (BEIR), a robust and heterogeneous evaluation benchmark for information retrieval. We leverage a careful selection of 18 publicly available datasets from diverse text retrieval tasks and domains and evaluate 10 state-of-the-art retrieval systems including lexical, sparse, dense, late-interaction and re-ranking architectures on the BEIR benchmark. Our results show BM25 is a robust baseline and re-ranking and late-interaction-based models on average achieve the best zero-shot performances, however, at high computational costs. In contrast, dense and sparse-retrieval models are computationally more efficient but often underperform other approaches, highlighting the considerable room for improvement in their generalization capabilities. We hope this framework allows us to better evaluate and understand existing retrieval systems, and contributes to accelerating progress towards better robust and generalizable systems in the future. BEIR is publicly available at https://github.com/UKPLab/beir.

This paper surveys and organizes research works in a new paradigm in natural language processing, which we dub "prompt-based learning". Unlike traditional supervised learning, which trains a model to take in an input x and predict an output y as P(y|x), prompt-based learning is based on language models that model the probability of text directly. To use these models to perform prediction tasks, the original input x is modified using a template into a textual string prompt x' that has some unfilled slots, and then the language model is used to probabilistically fill the unfilled information to obtain a final string x, from which the final output y can be derived. This framework is powerful and attractive for a number of reasons: it allows the language model to be pre-trained on massive amounts of raw text, and by defining a new prompting function the model is able to perform few-shot or even zero-shot learning, adapting to new scenarios with few or no labeled data. In this paper we introduce the basics of this promising paradigm, describe a unified set of mathematical notations that can cover a wide variety of existing work, and organize existing work along several dimensions, e.g.the choice of pre-trained models, prompts, and tuning strategies. To make the field more accessible to interested beginners, we not only make a systematic review of existing works and a highly structured typology of prompt-based concepts, but also release other resources, e.g., a website http://pretrain.nlpedia.ai/ including constantly-updated survey, and paperlist.

This study examines the efficacy of various neural network (NN) models in interpreting mental constructs via electroencephalogram (EEG) signals. Through the assessment of 16 prevalent NN models and their variants across four brain-computer interface (BCI) paradigms, we gauged their information representation capability. Rooted in comprehensive literature review findings, we proposed EEGNeX, a novel, purely ConvNet-based architecture. We pitted it against both existing cutting-edge strategies and the Mother of All BCI Benchmarks (MOABB) involving 11 distinct EEG motor imagination (MI) classification tasks and revealed that EEGNeX surpasses other state-of-the-art methods. Notably, it shows up to 2.1%-8.5% improvement in the classification accuracy in different scenarios with statistical significance (p < 0.05) compared to its competitors. This study not only provides deeper insights into designing efficient NN models for EEG data but also lays groundwork for future explorations into the relationship between bioelectric brain signals and NN architectures. For the benefit of broader scientific collaboration, we have made all benchmark models, including EEGNeX, publicly available at (https://github.com/chenxiachan/EEGNeX).

Recent advancements in large language models (LLMs) have substantially enhanced their mathematical reasoning abilities. However, these models still struggle with complex problems that require multiple reasoning steps, frequently leading to logical or numerical errors. While numerical mistakes can be largely addressed by integrating a code interpreter, identifying logical errors within intermediate steps is more challenging. Moreover, manually annotating these steps for training is not only expensive but also labor-intensive, requiring the expertise of professional annotators. In our study, we introduce an innovative approach that bypasses the need for process annotations (from human or GPTs) by utilizing the Monte Carlo Tree Search (MCTS) framework. This technique automatically generates both the process supervision and the step-level evaluation signals. Our method iteratively trains the policy and value models, leveraging the capabilities of a well-pretrained LLM to progressively enhance its mathematical reasoning skills. Furthermore, we propose an efficient inference strategy-step-level beam search, where the value model is crafted to assist the policy model (i.e., LLM) in navigating more effective reasoning paths, rather than solely relying on prior probabilities. The experimental results on both in-domain and out-of-domain datasets demonstrate that even without GPT-4 or human-annotated process supervision, our AlphaMath framework achieves comparable or superior results to previous state-of-the-art methods.

The stable periodic patterns present in time series data serve as the foundation for conducting long-horizon forecasts. In this paper, we pioneer the exploration of explicitly modeling this periodicity to enhance the performance of models in long-term time series forecasting (LTSF) tasks. Specifically, we introduce the Residual Cycle Forecasting (RCF) technique, which utilizes learnable recurrent cycles to model the inherent periodic patterns within sequences, and then performs predictions on the residual components of the modeled cycles. Combining RCF with a Linear layer or a shallow MLP forms the simple yet powerful method proposed in this paper, called CycleNet. CycleNet achieves state-of-the-art prediction accuracy in multiple domains including electricity, weather, and energy, while offering significant efficiency advantages by reducing over 90% of the required parameter quantity. Furthermore, as a novel plug-and-play technique, the RCF can also significantly improve the prediction accuracy of existing models, including PatchTST and iTransformer. The source code is available at: https://github.com/ACAT-SCUT/CycleNet.

We present a trainable framework for efficiently generating gauge configurations, and discuss ongoing work in this direction. In particular, we consider the problem of sampling configurations from a 4D SU(3) lattice gauge theory, and consider a generalized leapfrog integrator in the molecular dynamics update that can be trained to improve sampling efficiency. Code is available online at https://github.com/saforem2/l2hmc-qcd.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

Warning: this paper contains content that may be inappropriate or offensive. As generative models become available for public use in various applications, testing and analyzing vulnerabilities of these models has become a priority. Here we propose an automatic red teaming framework that evaluates a given model and exposes its vulnerabilities against unsafe and inappropriate content generation. Our framework uses in-context learning in a feedback loop to red team models and trigger them into unsafe content generation. We propose different in-context attack strategies to automatically learn effective and diverse adversarial prompts for text-to-image models. Our experiments demonstrate that compared to baseline approaches, our proposed strategy is significantly more effective in exposing vulnerabilities in Stable Diffusion (SD) model, even when the latter is enhanced with safety features. Furthermore, we demonstrate that the proposed framework is effective for red teaming text-to-text models, resulting in significantly higher toxic response generation rate compared to previously reported numbers.

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method's ability to learn constitutive laws from videos.

We propose Beam Tree Recursive Cell (BT-Cell) - a backpropagation-friendly framework to extend Recursive Neural Networks (RvNNs) with beam search for latent structure induction. We further extend this framework by proposing a relaxation of the hard top-k operators in beam search for better propagation of gradient signals. We evaluate our proposed models in different out-of-distribution splits in both synthetic and realistic data. Our experiments show that BTCell achieves near-perfect performance on several challenging structure-sensitive synthetic tasks like ListOps and logical inference while maintaining comparable performance in realistic data against other RvNN-based models. Additionally, we identify a previously unknown failure case for neural models in generalization to unseen number of arguments in ListOps. The code is available at: https://github.com/JRC1995/BeamTreeRecursiveCells.

Neural networks have become an increasingly popular tool for solving many real-world problems. They are a general framework for differentiable optimization which includes many other machine learning approaches as special cases. In this thesis we build a category-theoretic formalism around a class of neural networks exemplified by CycleGAN. CycleGAN is a collection of neural networks, closed under composition, whose inductive bias is increased by enforcing composition invariants, i.e. cycle-consistencies. Inspired by Functorial Data Migration, we specify the interconnection of these networks using a categorical schema, and network instances as set-valued functors on this schema. We also frame neural network architectures, datasets, models, and a number of other concepts in a categorical setting and thus show a special class of functors, rather than functions, can be learned using gradient descent. We use the category-theoretic framework to conceive a novel neural network architecture whose goal is to learn the task of object insertion and object deletion in images with unpaired data. We test the architecture on three different datasets and obtain promising results.

Using the example of configurations generated with the worm algorithm for the two-dimensional Ising model, we propose renormalization group (RG) transformations, inspired by the tensor RG, that can be applied to sets of images. We relate criticality to the logarithmic divergence of the largest principal component. We discuss the changes in link occupation under the RG transformation, suggest ways to obtain data collapse, and compare with the two state tensor RG approximation near the fixed point.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

We propose a machine learning method to model molecular tensorial quantities, namely the magnetic anisotropy tensor, based on the Gaussian-moment neural-network approach. We demonstrate that the proposed methodology can achieve an accuracy of 0.3--0.4 cm^{-1} and has excellent generalization capability for out-of-sample configurations. Moreover, in combination with machine-learned interatomic potential energies based on Gaussian moments, our approach can be applied to study the dynamic behavior of magnetic anisotropy tensors and provide a unique insight into spin-phonon relaxation.

In most current research, large language models (LLMs) are able to perform reasoning tasks by generating chains of thought through the guidance of specific prompts. However, there still exists a significant discrepancy between their capability in solving complex reasoning problems and that of humans. At present, most approaches focus on chains of thought (COT) and tool use, without considering the adoption and application of human cognitive frameworks. It is well-known that when confronting complex reasoning challenges, humans typically employ various cognitive abilities, and necessitate interaction with all aspects of tools, knowledge, and the external environment information to accomplish intricate tasks. This paper introduces a novel intelligent framework, referred to as OlaGPT. OlaGPT carefully studied a cognitive architecture framework, and propose to simulate certain aspects of human cognition. The framework involves approximating different cognitive modules, including attention, memory, reasoning, learning, and corresponding scheduling and decision-making mechanisms. Inspired by the active learning mechanism of human beings, it proposes a learning unit to record previous mistakes and expert opinions, and dynamically refer to them to strengthen their ability to solve similar problems. The paper also outlines common effective reasoning frameworks for human problem-solving and designs Chain-of-Thought (COT) templates accordingly. A comprehensive decision-making mechanism is also proposed to maximize model accuracy. The efficacy of OlaGPT has been stringently evaluated on multiple reasoning datasets, and the experimental outcomes reveal that OlaGPT surpasses state-of-the-art benchmarks, demonstrating its superior performance. Our implementation of OlaGPT is available on GitHub: https://github.com/oladata-team/OlaGPT.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

Computational RNA design tasks are often posed as inverse problems, where sequences are designed based on adopting a single desired secondary structure without considering 3D geometry and conformational diversity. We introduce gRNAde, a geometric RNA design pipeline operating on 3D RNA backbones to design sequences that explicitly account for structure and dynamics. Under the hood, gRNAde is a multi-state Graph Neural Network that generates candidate RNA sequences conditioned on one or more 3D backbone structures where the identities of the bases are unknown. On a single-state fixed backbone re-design benchmark of 14 RNA structures from the PDB identified by Das et al. [2010], gRNAde obtains higher native sequence recovery rates (56% on average) compared to Rosetta (45% on average), taking under a second to produce designs compared to the reported hours for Rosetta. We further demonstrate the utility of gRNAde on a new benchmark of multi-state design for structurally flexible RNAs, as well as zero-shot ranking of mutational fitness landscapes in a retrospective analysis of a recent ribozyme. Open source code: https://github.com/chaitjo/geometric-rna-design

With the widespread use of the internet, it has become increasingly crucial to extract specific information from vast amounts of academic articles efficiently. Data mining techniques are generally employed to solve this issue. However, data mining for academic articles is challenging since it requires automatically extracting specific patterns in complex and unstructured layout documents. Current data mining methods for academic articles employ rule-based(RB) or machine learning(ML) approaches. However, using rule-based methods incurs a high coding cost for complex typesetting articles. On the other hand, simply using machine learning methods requires annotation work for complex content types within the paper, which can be costly. Furthermore, only using machine learning can lead to cases where patterns easily recognized by rule-based methods are mistakenly extracted. To overcome these issues, from the perspective of analyzing the standard layout and typesetting used in the specified publication, we emphasize implementing specific methods for specific characteristics in academic articles. We have developed a novel Text Block Refinement Framework (TBRF), a machine learning and rule-based scheme hybrid. We used the well-known ACL proceeding articles as experimental data for the validation experiment. The experiment shows that our approach achieved over 95% classification accuracy and 90% detection accuracy for tables and figures.

Information retrieval methods often rely on a single embedding model trained on large, general-domain datasets like MSMARCO. While this approach can produce a retriever with reasonable overall performance, models trained on domain-specific data often yield better results within their respective domains. While prior work in information retrieval has tackled this through multi-task training, the topic of combining multiple domain-specific expert retrievers remains unexplored, despite its popularity in language model generation. In this work, we introduce RouterRetriever, a retrieval model that leverages multiple domain-specific experts along with a routing mechanism to select the most appropriate expert for each query. It is lightweight and allows easy addition or removal of experts without additional training. Evaluation on the BEIR benchmark demonstrates that RouterRetriever outperforms both MSMARCO-trained (+2.1 absolute nDCG@10) and multi-task trained (+3.2) models. This is achieved by employing our routing mechanism, which surpasses other routing techniques (+1.8 on average) commonly used in language modeling. Furthermore, the benefit generalizes well to other datasets, even in the absence of a specific expert on the dataset. To our knowledge, RouterRetriever is the first work to demonstrate the advantages of using multiple domain-specific expert embedding models with effective routing over a single, general-purpose embedding model in retrieval tasks.

Text-to-image diffusion models particularly Stable Diffusion, have revolutionized the field of computer vision. However, the synthesis quality often deteriorates when asked to generate images that faithfully represent complex prompts involving multiple attributes and objects. While previous studies suggest that blended text embeddings lead to improper attribute binding, few have explored this in depth. In this work, we critically examine the limitations of the CLIP text encoder in understanding attributes and investigate how this affects diffusion models. We discern a phenomenon of attribute bias in the text space and highlight a contextual issue in padding embeddings that entangle different concepts. We propose Magnet, a novel training-free approach to tackle the attribute binding problem. We introduce positive and negative binding vectors to enhance disentanglement, further with a neighbor strategy to increase accuracy. Extensive experiments show that Magnet significantly improves synthesis quality and binding accuracy with negligible computational cost, enabling the generation of unconventional and unnatural concepts.

Although existing neural retrieval models reveal promising results when training data is abundant and the performance keeps improving as training data increases, collecting high-quality annotated data is prohibitively costly. To this end, we introduce a novel noisy self-training framework combined with synthetic queries, showing that neural retrievers can be improved in a self-evolution manner with no reliance on any external models. Experimental results show that our method improves consistently over existing methods on both general-domain (e.g., MS-MARCO) and out-of-domain (i.e., BEIR) retrieval benchmarks. Extra analysis on low-resource settings reveals that our method is data efficient and outperforms competitive baselines, with as little as 30% of labelled training data. Further extending the framework for reranker training demonstrates that the proposed method is general and yields additional gains on tasks of diverse domains.Source code is available at \url{https://github.com/Fantabulous-J/Self-Training-DPR}

Recommender Systems are built to retrieve relevant items to satisfy users' information needs. The candidate corpus usually consists of a finite set of items that are ready to be served, such as videos, products, or articles. With recent advances in Generative AI such as GPT and Diffusion models, a new form of recommendation task is yet to be explored where items are to be created by generative models with personalized prompts. Taking image generation as an example, with a single prompt from the user and access to a generative model, it is possible to generate hundreds of new images in a few minutes. How shall we attain personalization in the presence of "infinite" items? In this preliminary study, we propose a two-stage framework, namely Prompt-Model Retrieval and Generated Item Ranking, to approach this new task formulation. We release GEMRec-18K, a prompt-model interaction dataset with 18K images generated by 200 publicly-available generative models paired with a diverse set of 90 textual prompts. Our findings demonstrate the promise of generative model recommendation as a novel personalization problem and the limitations of existing evaluation metrics. We highlight future directions for the RecSys community to advance towards generative recommender systems. Our code and dataset are available at https://github.com/MAPS-research/GEMRec.

In this work we develop a new method, named Sub-graph Permutation Equivariant Networks (SPEN), which provides a framework for building graph neural networks that operate on sub-graphs, while using a base update function that is permutation equivariant, that are equivariant to a novel choice of automorphism group. Message passing neural networks have been shown to be limited in their expressive power and recent approaches to over come this either lack scalability or require structural information to be encoded into the feature space. The general framework presented here overcomes the scalability issues associated with global permutation equivariance by operating more locally on sub-graphs. In addition, through operating on sub-graphs the expressive power of higher-dimensional global permutation equivariant networks is improved; this is due to fact that two non-distinguishable graphs often contain distinguishable sub-graphs. Furthermore, the proposed framework only requires a choice of k-hops for creating ego-network sub-graphs and a choice of representation space to be used for each layer, which makes the method easily applicable across a range of graph based domains. We experimentally validate the method on a range of graph benchmark classification tasks, demonstrating statistically indistinguishable results from the state-of-the-art on six out of seven benchmarks. Further, we demonstrate that the use of local update functions offers a significant improvement in GPU memory over global methods.

In the last few years, graph neural networks (GNNs) have become the standard toolkit for analyzing and learning from data on graphs. This emerging field has witnessed an extensive growth of promising techniques that have been applied with success to computer science, mathematics, biology, physics and chemistry. But for any successful field to become mainstream and reliable, benchmarks must be developed to quantify progress. This led us in March 2020 to release a benchmark framework that i) comprises of a diverse collection of mathematical and real-world graphs, ii) enables fair model comparison with the same parameter budget to identify key architectures, iii) has an open-source, easy-to-use and reproducible code infrastructure, and iv) is flexible for researchers to experiment with new theoretical ideas. As of December 2022, the GitHub repository has reached 2,000 stars and 380 forks, which demonstrates the utility of the proposed open-source framework through the wide usage by the GNN community. In this paper, we present an updated version of our benchmark with a concise presentation of the aforementioned framework characteristics, an additional medium-sized molecular dataset AQSOL, similar to the popular ZINC, but with a real-world measured chemical target, and discuss how this framework can be leveraged to explore new GNN designs and insights. As a proof of value of our benchmark, we study the case of graph positional encoding (PE) in GNNs, which was introduced with this benchmark and has since spurred interest of exploring more powerful PE for Transformers and GNNs in a robust experimental setting.

Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have been shown to outperform models built using other approaches in terms of accuracy. However, most MPNNs suffer from high computational cost and poor scalability. We propose that these limitations arise because MPNNs only pass two-body messages leading to a direct relationship between the number of layers and the expressivity of the network. In this work, we introduce MACE, a new equivariant MPNN model that uses higher body order messages. In particular, we show that using four-body messages reduces the required number of message passing iterations to just two, resulting in a fast and highly parallelizable model, reaching or exceeding state-of-the-art accuracy on the rMD17, 3BPA, and AcAc benchmark tasks. We also demonstrate that using higher order messages leads to an improved steepness of the learning curves.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

Triplet networks are widely used models that are characterized by good performance in classification and retrieval tasks. In this work we propose to train a triplet network by putting it as the discriminator in Generative Adversarial Nets (GANs). We make use of the good capability of representation learning of the discriminator to increase the predictive quality of the model. We evaluated our approach on Cifar10 and MNIST datasets and observed significant improvement on the classification performance using the simple k-nn method.

Large Language Models (LLMs) demonstrate remarkable capabilities, yet struggle with hallucination and outdated knowledge when tasked with complex knowledge reasoning, resulting in factually incorrect outputs. Previous studies have attempted to mitigate it by retrieving factual knowledge from large-scale knowledge graphs (KGs) to assist LLMs in logical reasoning and prediction of answers. However, this kind of approach often introduces noise and irrelevant data, especially in situations with extensive context from multiple knowledge aspects. In this way, LLM attention can be potentially mislead from question and relevant information. In our study, we introduce an Adaptive Multi-Aspect Retrieval-augmented over KGs (Amar) framework. This method retrieves knowledge including entities, relations, and subgraphs, and converts each piece of retrieved text into prompt embeddings. The Amar framework comprises two key sub-components: 1) a self-alignment module that aligns commonalities among entities, relations, and subgraphs to enhance retrieved text, thereby reducing noise interference; 2) a relevance gating module that employs a soft gate to learn the relevance score between question and multi-aspect retrieved data, to determine which information should be used to enhance LLMs' output, or even filtered altogether. Our method has achieved state-of-the-art performance on two common datasets, WebQSP and CWQ, showing a 1.9\% improvement in accuracy over its best competitor and a 6.6\% improvement in logical form generation over a method that directly uses retrieved text as context prompts. These results demonstrate the effectiveness of Amar in improving the reasoning of LLMs.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

Proposing an effective and flexible matrix to represent a graph is a fundamental challenge that has been explored from multiple perspectives, e.g., filtering in Graph Fourier Transforms. In this work, we develop a novel and general framework which unifies many existing GNN models from the view of parameterized decomposition and filtering, and show how it helps to enhance the flexibility of GNNs while alleviating the smoothness and amplification issues of existing models. Essentially, we show that the extensively studied spectral graph convolutions with learnable polynomial filters are constrained variants of this formulation, and releasing these constraints enables our model to express the desired decomposition and filtering simultaneously. Based on this generalized framework, we develop models that are simple in implementation but achieve significant improvements and computational efficiency on a variety of graph learning tasks. Code is available at https://github.com/qslim/PDF.

We present a general framework for symmetrizing an arbitrary neural-network architecture and making it equivariant with respect to a given group. We build upon the proposals of Kim et al. (2023); Kaba et al. (2023) for symmetrization, and improve them by replacing their conversion of neural features into group representations, with an optimization whose loss intuitively measures the distance between group orbits. This change makes our approach applicable to a broader range of matrix groups, such as the Lorentz group O(1, 3), than these two proposals. We experimentally show our method's competitiveness on the SO(2) image classification task, and also its increased generality on the task with O(1, 3). Our implementation will be made accessible at https://github.com/tiendatnguyen-vision/Orbit-symmetrize.

The dynamic nature of proteins is crucial for determining their biological functions and properties, for which Monte Carlo (MC) and molecular dynamics (MD) simulations stand as predominant tools to study such phenomena. By utilizing empirically derived force fields, MC or MD simulations explore the conformational space through numerically evolving the system via Markov chain or Newtonian mechanics. However, the high-energy barrier of the force fields can hamper the exploration of both methods by the rare event, resulting in inadequately sampled ensemble without exhaustive running. Existing learning-based approaches perform direct sampling yet heavily rely on target-specific simulation data for training, which suffers from high data acquisition cost and poor generalizability. Inspired by simulated annealing, we propose Str2Str, a novel structure-to-structure translation framework capable of zero-shot conformation sampling with roto-translation equivariant property. Our method leverages an amortized denoising score matching objective trained on general crystal structures and has no reliance on simulation data during both training and inference. Experimental results across several benchmarking protein systems demonstrate that Str2Str outperforms previous state-of-the-art generative structure prediction models and can be orders of magnitude faster compared to long MD simulations. Our open-source implementation is available at https://github.com/lujiarui/Str2Str

Graph neural networks (GNNs) are machine learning models specialized for graph data and widely used in many applications. To train GNNs on large graphs that exceed CPU memory, several systems store data on disk and conduct out-of-core processing. However, these systems suffer from either read amplification when reading node features that are usually smaller than a disk page or degraded model accuracy by treating the graph as disconnected partitions. To close this gap, we build a system called DiskGNN, which achieves high I/O efficiency and thus fast training without hurting model accuracy. The key technique used by DiskGNN is offline sampling, which helps decouple graph sampling from model computation. In particular, by conducting graph sampling beforehand, DiskGNN acquires the node features that will be accessed by model computation, and such information is utilized to pack the target node features contiguously on disk to avoid read amplification. Besides, also adopts designs including four-level feature store to fully utilize the memory hierarchy to cache node features and reduce disk access, batched packing to accelerate the feature packing process, and pipelined training to overlap disk access with other operations. We compare DiskGNN with Ginex and MariusGNN, which are state-of-the-art systems for out-of-core GNN training. The results show that DiskGNN can speed up the baselines by over 8x while matching their best model accuracy.

We present PyTorch Frame, a PyTorch-based framework for deep learning over multi-modal tabular data. PyTorch Frame makes tabular deep learning easy by providing a PyTorch-based data structure to handle complex tabular data, introducing a model abstraction to enable modular implementation of tabular models, and allowing external foundation models to be incorporated to handle complex columns (e.g., LLMs for text columns). We demonstrate the usefulness of PyTorch Frame by implementing diverse tabular models in a modular way, successfully applying these models to complex multi-modal tabular data, and integrating our framework with PyTorch Geometric, a PyTorch library for Graph Neural Networks (GNNs), to perform end-to-end learning over relational databases.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

Prompting interfaces allow users to quickly adjust the output of generative models in both vision and language. However, small changes and design choices in the prompt can lead to significant differences in the output. In this work, we develop a black-box framework for generating adversarial prompts for unstructured image and text generation. These prompts, which can be standalone or prepended to benign prompts, induce specific behaviors into the generative process, such as generating images of a particular object or generating high perplexity text.

Despite the success of neural networks (NNs), there is still a concern among many over their "black box" nature. Why do they work? Here we present a simple analytic argument that NNs are in fact essentially polynomial regression models. This view will have various implications for NNs, e.g. providing an explanation for why convergence problems arise in NNs, and it gives rough guidance on avoiding overfitting. In addition, we use this phenomenon to predict and confirm a multicollinearity property of NNs not previously reported in the literature. Most importantly, given this loose correspondence, one may choose to routinely use polynomial models instead of NNs, thus avoiding some major problems of the latter, such as having to set many tuning parameters and dealing with convergence issues. We present a number of empirical results; in each case, the accuracy of the polynomial approach matches or exceeds that of NN approaches. A many-featured, open-source software package, polyreg, is available.

Symmetry-based neural networks often constrain the architecture in order to achieve invariance or equivariance to a group of transformations. In this paper, we propose an alternative that avoids this architectural constraint by learning to produce a canonical representation of the data. These canonicalization functions can readily be plugged into non-equivariant backbone architectures. We offer explicit ways to implement them for many groups of interest. We show that this approach enjoys universality while providing interpretable insights. Our main hypothesis is that learning a neural network to perform canonicalization is better than using predefined heuristics. Our results show that learning the canonicalization function indeed leads to better results and that the approach achieves excellent performance in practice.

We present a systematic investigation of Multi-modal Retrieval Augmented Multi-modal Generation (M^2RAG), a novel task that enables foundation models to process multi-modal web content and generate multi-modal responses, which exhibits better information density and readability. Despite its potential impact, M^2RAG remains understudied, lacking comprehensive analysis and high-quality data resources. To address this gap, we establish a comprehensive benchmark through a rigorous data curation pipeline, and employ text-modal metrics and multi-modal metrics based on foundation models for evaluation. We further propose several strategies for foundation models to process M^2RAG effectively and construct a training set by filtering high-quality samples using designed metrics. Our extensive experiments demonstrate the reliability of our proposed metrics, a landscape of model performance within our designed strategies, and show that our fine-tuned 7B-8B models outperform the state-of-the-art GPT-4o model. Additionally, we perform fine-grained analyses across diverse domains and validate the effectiveness of our designs in data curation pipeline. All resources, including codes, datasets, and model weights, will be publicly released.

The Non-Local Network (NLNet) presents a pioneering approach for capturing long-range dependencies within an image, via aggregating query-specific global context to each query position. However, through a rigorous empirical analysis, we have found that the global contexts modeled by the non-local network are almost the same for different query positions. In this paper, we take advantage of this finding to create a simplified network based on a query-independent formulation, which maintains the accuracy of NLNet but with significantly less computation. We further replace the one-layer transformation function of the non-local block by a two-layer bottleneck, which further reduces the parameter number considerably. The resulting network element, called the global context (GC) block, effectively models global context in a lightweight manner, allowing it to be applied at multiple layers of a backbone network to form a global context network (GCNet). Experiments show that GCNet generally outperforms NLNet on major benchmarks for various recognition tasks. The code and network configurations are available at https://github.com/xvjiarui/GCNet.

Often we wish to predict a large number of variables that depend on each other as well as on other observed variables. Structured prediction methods are essentially a combination of classification and graphical modeling, combining the ability of graphical models to compactly model multivariate data with the ability of classification methods to perform prediction using large sets of input features. This tutorial describes conditional random fields, a popular probabilistic method for structured prediction. CRFs have seen wide application in natural language processing, computer vision, and bioinformatics. We describe methods for inference and parameter estimation for CRFs, including practical issues for implementing large scale CRFs. We do not assume previous knowledge of graphical modeling, so this tutorial is intended to be useful to practitioners in a wide variety of fields.

Visual environments are structured, consisting of distinct objects or entities. These entities have properties -- both visible and latent -- that determine the manner in which they interact with one another. To partition images into entities, deep-learning researchers have proposed structural inductive biases such as slot-based architectures. To model interactions among entities, equivariant graph neural nets (GNNs) are used, but these are not particularly well suited to the task for two reasons. First, GNNs do not predispose interactions to be sparse, as relationships among independent entities are likely to be. Second, GNNs do not factorize knowledge about interactions in an entity-conditional manner. As an alternative, we take inspiration from cognitive science and resurrect a classic approach, production systems, which consist of a set of rule templates that are applied by binding placeholder variables in the rules to specific entities. Rules are scored on their match to entities, and the best fitting rules are applied to update entity properties. In a series of experiments, we demonstrate that this architecture achieves a flexible, dynamic flow of control and serves to factorize entity-specific and rule-based information. This disentangling of knowledge achieves robust future-state prediction in rich visual environments, outperforming state-of-the-art methods using GNNs, and allows for the extrapolation from simple (few object) environments to more complex environments.

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called nabla^2DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level (omegaB97X-D/def2-SVP) for each conformation. Moreover, nabla^2DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

Knowledge graph (KG) link prediction aims to infer new facts based on existing facts in the KG. Recent studies have shown that using the graph neighborhood of a node via graph neural networks (GNNs) provides more useful information compared to just using the query information. Conventional GNNs for KG link prediction follow the standard message-passing paradigm on the entire KG, which leads to superfluous computation, over-smoothing of node representations, and also limits their expressive power. On a large scale, it becomes computationally expensive to aggregate useful information from the entire KG for inference. To address the limitations of existing KG link prediction frameworks, we propose a novel retrieve-and-read framework, which first retrieves a relevant subgraph context for the query and then jointly reasons over the context and the query with a high-capacity reader. As part of our exemplar instantiation for the new framework, we propose a novel Transformer-based GNN as the reader, which incorporates graph-based attention structure and cross-attention between query and context for deep fusion. This simple yet effective design enables the model to focus on salient context information relevant to the query. Empirical results on two standard KG link prediction datasets demonstrate the competitive performance of the proposed method. Furthermore, our analysis yields valuable insights for designing improved retrievers within the framework.

Generative models trained at scale can now produce text, video, and more recently, scientific data such as crystal structures. In applications of generative approaches to materials science, and in particular to crystal structures, the guidance from the domain expert in the form of high-level instructions can be essential for an automated system to output candidate crystals that are viable for downstream research. In this work, we formulate end-to-end language-to-structure generation as a multi-objective optimization problem, and propose Generative Hierarchical Materials Search (GenMS) for controllable generation of crystal structures. GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates low-level continuous value crystal structures. GenMS additionally uses a graph neural network to predict properties (e.g., formation energy) from the generated crystal structures. During inference, GenMS leverages all three components to conduct a forward tree search over the space of possible structures. Experiments show that GenMS outperforms other alternatives of directly using language models to generate structures both in satisfying user request and in generating low-energy structures. We confirm that GenMS is able to generate common crystal structures such as double perovskites, or spinels, solely from natural language input, and hence can form the foundation for more complex structure generation in near future.

Simulation-based inference with conditional neural density estimators is a powerful approach to solving inverse problems in science. However, these methods typically treat the underlying forward model as a black box, with no way to exploit geometric properties such as equivariances. Equivariances are common in scientific models, however integrating them directly into expressive inference networks (such as normalizing flows) is not straightforward. We here describe an alternative method to incorporate equivariances under joint transformations of parameters and data. Our method -- called group equivariant neural posterior estimation (GNPE) -- is based on self-consistently standardizing the "pose" of the data while estimating the posterior over parameters. It is architecture-independent, and applies both to exact and approximate equivariances. As a real-world application, we use GNPE for amortized inference of astrophysical binary black hole systems from gravitational-wave observations. We show that GNPE achieves state-of-the-art accuracy while reducing inference times by three orders of magnitude.

We introduce SymbolicAI, a versatile and modular framework employing a logic-based approach to concept learning and flow management in generative processes. SymbolicAI enables the seamless integration of generative models with a diverse range of solvers by treating large language models (LLMs) as semantic parsers that execute tasks based on both natural and formal language instructions, thus bridging the gap between symbolic reasoning and generative AI. We leverage probabilistic programming principles to tackle complex tasks, and utilize differentiable and classical programming paradigms with their respective strengths. The framework introduces a set of polymorphic, compositional, and self-referential operations for data stream manipulation, aligning LLM outputs with user objectives. As a result, we can transition between the capabilities of various foundation models endowed with zero- and few-shot learning capabilities and specialized, fine-tuned models or solvers proficient in addressing specific problems. In turn, the framework facilitates the creation and evaluation of explainable computational graphs. We conclude by introducing a quality measure and its empirical score for evaluating these computational graphs, and propose a benchmark that compares various state-of-the-art LLMs across a set of complex workflows. We refer to the empirical score as the "Vector Embedding for Relational Trajectory Evaluation through Cross-similarity", or VERTEX score for short. The framework codebase and benchmark are linked below.

Embedding models are integral to AI applications like semantic search, personalized recommendations, and retrieval augmented generation for LLMs, necessitating high-quality training data. However, the limited scalability of manual data curation prompts the need for automated methods to ensure data integrity. Traditional unsupervised triplet mining automates training data generation, crucial for embedding model training, yet inadvertently injects biases and noise, thereby degrading model performance. Addressing this, we introduce GISTEmbed, a novel strategy that enhances in-batch negative selection during contrastive training through a guide model. This approach departs from reliance on random sampling and equal utility assumption of batch negatives, significantly reducing noise from data quality issues and improving model fine-tuning. Benchmarked against the Massive Text Embedding Benchmark (MTEB), GISTEmbed showcases consistent performance improvements across various model sizes and achieves state-of-the-art results in select categories. This framework enables significant enhancements for smaller models by leveraging the capabilities of powerful yet resource-intensive large models. GISTEmbed can potentially revolutionize the creation of highly efficient, smaller models, democratizing access to advanced AI technologies. Making these technologies more accessible and cost-effective, especially for applications constrained by resources, significantly expands the impact and accessibility of state-of-the-art AI solutions across diverse sectors.

Geometric deep learning, i.e., designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, have achieved great successes in the last decade. One critical inductive bias is that the model can maintain invariance towards various transformations such as translation, rotation, and scaling. The existing graph neural network (GNN) approaches can only maintain permutation-invariance, failing to guarantee invariance with respect to other transformations. Besides GNNs, other works design sophisticated transformation-invariant layers, which are computationally expensive and difficult to be extended. To solve this problem, we revisit why the existing neural networks cannot maintain transformation invariance when handling geometric data. Our findings show that transformation-invariant and distance-preserving initial representations are sufficient to achieve transformation invariance rather than needing sophisticated neural layer designs. Motivated by these findings, we propose Transformation Invariant Neural Networks (TinvNN), a straightforward and general framework for geometric data. Specifically, we realize transformation-invariant and distance-preserving initial point representations by modifying multi-dimensional scaling before feeding the representations into neural networks. We prove that TinvNN can strictly guarantee transformation invariance, being general and flexible enough to be combined with the existing neural networks. Extensive experimental results on point cloud analysis and combinatorial optimization demonstrate the effectiveness and general applicability of our proposed method. Based on the experimental results, we advocate that TinvNN should be considered a new starting point and an essential baseline for further studies of transformation-invariant geometric deep learning.

Large Language Model (LLM) based Generative AI systems have seen significant progress in recent years. Integrating a knowledge retrieval architecture allows for seamless integration of private data into publicly available Generative AI systems using pre-trained LLM without requiring additional model fine-tuning. Moreover, Retrieval-Centric Generation (RCG) approach, a promising future research direction that explicitly separates roles of LLMs and retrievers in context interpretation and knowledge memorization, potentially leads to more efficient implementation. SimplyRetrieve is an open-source tool with the goal of providing a localized, lightweight, and user-friendly interface to these sophisticated advancements to the machine learning community. SimplyRetrieve features a GUI and API based RCG platform, assisted by a Private Knowledge Base Constructor and a Retrieval Tuning Module. By leveraging these capabilities, users can explore the potential of RCG for improving generative AI performance while maintaining privacy standards. The tool is available at https://github.com/RCGAI/SimplyRetrieve with an MIT license.

In this paper, we study the task of improving the cohesion and coherence of long-form text generated by language models. To this end, we propose RSTGen, a framework that utilises Rhetorical Structure Theory (RST), a classical language theory, to control the discourse structure, semantics and topics of generated text. Firstly, we demonstrate our model's ability to control structural discourse and semantic features of generated text in open generation evaluation. Then we experiment on the two challenging long-form text tasks of argument generation and story generation. Evaluation using automated metrics and a metric with high correlation to human evaluation, shows that our model performs competitively against existing models, while offering significantly more controls over generated text than alternative methods.

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine learning is witnessing a paradigm transition from shallow methods to more sophisticated deep learning approaches. The capabilities of foundation models to generalize and adapt motivate graph machine learning researchers to discuss the potential of developing a new graph learning paradigm. This paradigm envisions models that are pre-trained on extensive graph data and can be adapted for various graph tasks. Despite this burgeoning interest, there is a noticeable lack of clear definitions and systematic analyses pertaining to this new domain. To this end, this article introduces the concept of Graph Foundation Models (GFMs), and offers an exhaustive explanation of their key characteristics and underlying technologies. We proceed to classify the existing work related to GFMs into three distinct categories, based on their dependence on graph neural networks and large language models. In addition to providing a thorough review of the current state of GFMs, this article also outlooks potential avenues for future research in this rapidly evolving domain.

We propose a new framework for estimating generative models via an adversarial process, in which we simultaneously train two models: a generative model G that captures the data distribution, and a discriminative model D that estimates the probability that a sample came from the training data rather than G. The training procedure for G is to maximize the probability of D making a mistake. This framework corresponds to a minimax two-player game. In the space of arbitrary functions G and D, a unique solution exists, with G recovering the training data distribution and D equal to 1/2 everywhere. In the case where G and D are defined by multilayer perceptrons, the entire system can be trained with backpropagation. There is no need for any Markov chains or unrolled approximate inference networks during either training or generation of samples. Experiments demonstrate the potential of the framework through qualitative and quantitative evaluation of the generated samples.

A key feature of neural models is that they can produce semantic vector representations of objects (texts, images, speech, etc.) ensuring that similar objects are close to each other in the vector space. While much work has focused on learning representations for other modalities, there are no aligned cross-modal representations for text and knowledge base (KB) elements. One challenge for learning such representations is the lack of parallel data, which we use contrastive training on heuristics-based datasets and data augmentation to overcome, training embedding models on (KB graph, text) pairs. On WebNLG, a cleaner manually crafted dataset, we show that they learn aligned representations suitable for retrieval. We then fine-tune on annotated data to create EREDAT (Ensembled Representations for Evaluation of DAta-to-Text), a similarity metric between English text and KB graphs. EREDAT outperforms or matches state-of-the-art metrics in terms of correlation with human judgments on WebNLG even though, unlike them, it does not require a reference text to compare against.

The introduction of the transformer architecture and the self-attention mechanism has led to an explosive production of language models trained on specific downstream tasks and data domains. With over 200, 000 models in the Hugging Face ecosystem, users grapple with selecting and optimizing models to suit multifaceted workflows and data domains while addressing computational, security, and recency concerns. There is an urgent need for machine learning frameworks that can eliminate the burden of model selection and customization and unleash the incredible power of the vast emerging model library for end users. Here, we propose a context-aware routing system, Tryage, that leverages a language model router for optimal selection of expert models from a model library based on analysis of individual input prompts. Inspired by the thalamic router in the brain, Tryage employs a perceptive router to predict down-stream model performance on prompts and, then, makes a routing decision using an objective function that integrates performance predictions with user goals and constraints that are incorporated through flags (e.g., model size, model recency). Tryage allows users to explore a Pareto front and automatically trade-off between task accuracy and secondary goals including minimization of model size, recency, security, verbosity, and readability. Across heterogeneous data sets that include code, text, clinical data, and patents, the Tryage framework surpasses Gorilla and GPT3.5 turbo in dynamic model selection identifying the optimal model with an accuracy of 50.9% , compared to 23.6% by GPT 3.5 Turbo and 10.8% by Gorilla. Conceptually, Tryage demonstrates how routing models can be applied to program and control the behavior of multi-model LLM systems to maximize efficient use of the expanding and evolving language model ecosystem.

Large scale recommender models find most relevant items from huge catalogs, and they play a critical role in modern search and recommendation systems. To model the input space with large-vocab categorical features, a typical recommender model learns a joint embedding space through neural networks for both queries and items from user feedback data. However, with millions to billions of items in the corpus, users tend to provide feedback for a very small set of them, causing a power-law distribution. This makes the feedback data for long-tail items extremely sparse. Inspired by the recent success in self-supervised representation learning research in both computer vision and natural language understanding, we propose a multi-task self-supervised learning (SSL) framework for large-scale item recommendations. The framework is designed to tackle the label sparsity problem by learning better latent relationship of item features. Specifically, SSL improves item representation learning as well as serving as additional regularization to improve generalization. Furthermore, we propose a novel data augmentation method that utilizes feature correlations within the proposed framework. We evaluate our framework using two real-world datasets with 500M and 1B training examples respectively. Our results demonstrate the effectiveness of SSL regularization and show its superior performance over the state-of-the-art regularization techniques. We also have already launched the proposed techniques to a web-scale commercial app-to-app recommendation system, with significant improvements top-tier business metrics demonstrated in A/B experiments on live traffic. Our online results also verify our hypothesis that our framework indeed improves model performance even more on slices that lack supervision.

Generative retrieval models encode pointers to information in a corpus as an index within the model's parameters. These models serve as part of a larger pipeline, where retrieved information conditions generation for knowledge-intensive NLP tasks. However, we identify two limitations: the generative retrieval does not account for contextual information. Secondly, the retrieval can't be tuned for the downstream readers as decoding the page title is a non-differentiable operation. This paper introduces Re3val, trained with generative reranking and reinforcement learning using limited data. Re3val leverages context acquired via Dense Passage Retrieval to rerank the retrieved page titles and utilizes REINFORCE to maximize rewards generated by constrained decoding. Additionally, we generate questions from our pre-training dataset to mitigate epistemic uncertainty and bridge the domain gap between the pre-training and fine-tuning datasets. Subsequently, we extract and rerank contexts from the KILT database using the rerank page titles. Upon grounding the top five reranked contexts, Re3val demonstrates the Top 1 KILT scores compared to all other generative retrieval models across five KILT datasets.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

Neural ranking models (NRMs) have become one of the most important techniques in information retrieval (IR). Due to the limitation of relevance labels, the training of NRMs heavily relies on negative sampling over unlabeled data. In general machine learning scenarios, it has shown that training with hard negatives (i.e., samples that are close to positives) could lead to better performance. Surprisingly, we find opposite results from our empirical studies in IR. When sampling top-ranked results (excluding the labeled positives) as negatives from a stronger retriever, the performance of the learned NRM becomes even worse. Based on our investigation, the superficial reason is that there are more false negatives (i.e., unlabeled positives) in the top-ranked results with a stronger retriever, which may hurt the training process; The root is the existence of pooling bias in the dataset constructing process, where annotators only judge and label very few samples selected by some basic retrievers. Therefore, in principle, we can formulate the false negative issue in training NRMs as learning from labeled datasets with pooling bias. To solve this problem, we propose a novel Coupled Estimation Technique (CET) that learns both a relevance model and a selection model simultaneously to correct the pooling bias for training NRMs. Empirical results on three retrieval benchmarks show that NRMs trained with our technique can achieve significant gains on ranking effectiveness against other baseline strategies.

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

The NeuroEvolution of Augmenting Topologies (NEAT) algorithm has received considerable recognition in the field of neuroevolution. Its effectiveness is derived from initiating with simple networks and incrementally evolving both their topologies and weights. Although its capability across various challenges is evident, the algorithm's computational efficiency remains an impediment, limiting its scalability potential. In response, this paper introduces a tensorization method for the NEAT algorithm, enabling the transformation of its diverse network topologies and associated operations into uniformly shaped tensors for computation. This advancement facilitates the execution of the NEAT algorithm in a parallelized manner across the entire population. Furthermore, we develop TensorNEAT, a library that implements the tensorized NEAT algorithm and its variants, such as CPPN and HyperNEAT. Building upon JAX, TensorNEAT promotes efficient parallel computations via automated function vectorization and hardware acceleration. Moreover, the TensorNEAT library supports various benchmark environments including Gym, Brax, and gymnax. Through evaluations across a spectrum of robotics control environments in Brax, TensorNEAT achieves up to 500x speedups compared to the existing implementations such as NEAT-Python. Source codes are available at: https://github.com/EMI-Group/tensorneat.

Graph neural networks (GNNs) have been demonstrated to be powerful in modeling graph-structured data. However, training GNNs usually requires abundant task-specific labeled data, which is often arduously expensive to obtain. One effective way to reduce the labeling effort is to pre-train an expressive GNN model on unlabeled data with self-supervision and then transfer the learned model to downstream tasks with only a few labels. In this paper, we present the GPT-GNN framework to initialize GNNs by generative pre-training. GPT-GNN introduces a self-supervised attributed graph generation task to pre-train a GNN so that it can capture the structural and semantic properties of the graph. We factorize the likelihood of the graph generation into two components: 1) Attribute Generation and 2) Edge Generation. By modeling both components, GPT-GNN captures the inherent dependency between node attributes and graph structure during the generative process. Comprehensive experiments on the billion-scale Open Academic Graph and Amazon recommendation data demonstrate that GPT-GNN significantly outperforms state-of-the-art GNN models without pre-training by up to 9.1% across various downstream tasks.

Bayesian neural networks (BNNs) have been an important framework in the study of uncertainty quantification. Deterministic variational inference, one of the inference methods, utilizes moment propagation to compute the predictive distributions and objective functions. Unfortunately, deriving the moments requires computationally expensive Taylor expansion in nonlinear functions, such as a rectified linear unit (ReLU) or a sigmoid function. Therefore, a new nonlinear function that realizes faster moment propagation than conventional functions is required. In this paper, we propose a novel nonlinear function named moment propagating-Gaussian error linear unit (MP-GELU) that enables the fast derivation of first and second moments in BNNs. MP-GELU enables the analytical computation of moments by applying nonlinearity to the input statistics, thereby reducing the computationally expensive calculations required for nonlinear functions. In empirical experiments on regression tasks, we observed that the proposed MP-GELU provides higher prediction accuracy and better quality of uncertainty with faster execution than those of ReLU-based BNNs.

Graph-based collaborative filtering methods have prevailing performance for recommender systems since they can capture high-order information between users and items, in which the graphs are constructed from the observed user-item interactions that might miss links or contain spurious positive interactions in industrial scenarios. The Bayesian Graph Neural Network framework approaches this issue with generative models for the interaction graphs. The critical problem is to devise a proper family of graph generative models tailored to recommender systems. We propose an efficient generative model that jointly considers the preferences of users, the concurrence of items and some important graph structure information. Experiments on four popular benchmark datasets demonstrate the effectiveness of our proposed graph generative methods for recommender systems.

Retrieval models aim at selecting a small set of item candidates which match the preference of a given user. They play a vital role in large-scale recommender systems since subsequent models such as rankers highly depend on the quality of item candidates. However, most existing retrieval models employ a single-round inference paradigm, which may not adequately capture the dynamic nature of user preferences and stuck in one area in the item space. In this paper, we propose Ada-Retrieval, an adaptive multi-round retrieval paradigm for recommender systems that iteratively refines user representations to better capture potential candidates in the full item space. Ada-Retrieval comprises two key modules: the item representation adapter and the user representation adapter, designed to inject context information into items' and users' representations. The framework maintains a model-agnostic design, allowing seamless integration with various backbone models such as RNNs or Transformers. We perform experiments on three widely used public datasets, incorporating five powerful sequential recommenders as backbone models. Our results demonstrate that Ada-Retrieval significantly enhances the performance of various base models, with consistent improvements observed across different datasets. Our code and data are publicly available at: https://github.com/ll0ruc/Ada-Retrieval.

Generating Natural Language Explanations (NLEs) for model predictions on medical images, particularly those depicting thoracic pathologies, remains a critical and challenging task. Existing methodologies often struggle due to general models' insufficient domain-specific medical knowledge and privacy concerns associated with retrieval-based augmentation techniques. To address these issues, we propose a novel Vision-Language framework augmented with a Knowledge Graph (KG)-based datastore, which enhances the model's understanding by incorporating additional domain-specific medical knowledge essential for generating accurate and informative NLEs. Our framework employs a KG-based retrieval mechanism that not only improves the precision of the generated explanations but also preserves data privacy by avoiding direct data retrieval. The KG datastore is designed as a plug-and-play module, allowing for seamless integration with various model architectures. We introduce and evaluate three distinct frameworks within this paradigm: KG-LLaVA, which integrates the pre-trained LLaVA model with KG-RAG; Med-XPT, a custom framework combining MedCLIP, a transformer-based projector, and GPT-2; and Bio-LLaVA, which adapts LLaVA by incorporating the Bio-ViT-L vision model. These frameworks are validated on the MIMIC-NLE dataset, where they achieve state-of-the-art results, underscoring the effectiveness of KG augmentation in generating high-quality NLEs for thoracic pathologies.

We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort. The source code for our implementation is publicly available online at https://github.com/nftqcd/fthmc.

Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.

Conditional neural text generation models generate high-quality outputs, but often concentrate around a mode when what we really want is a diverse set of options. We present a search algorithm to construct lattices encoding a massive number of generation options. First, we restructure decoding as a best-first search, which explores the space differently than beam search and improves efficiency by avoiding pruning paths. Second, we revisit the idea of hypothesis recombination: we can identify pairs of similar generation candidates during search and merge them as an approximation. On both summarization and machine translation, we show that our algorithm encodes thousands of diverse options that remain grammatical and high-quality into one lattice. This algorithm provides a foundation for building downstream generation applications on top of massive-scale diverse outputs.

In recent studies, linear recurrent neural networks (LRNNs) have achieved Transformer-level performance in natural language and long-range modeling, while offering rapid parallel training and constant inference cost. With the resurgence of interest in LRNNs, we study whether they can learn the hidden rules in training sequences, such as the grammatical structures of regular language. We theoretically analyze some existing LRNNs and discover their limitations in modeling regular language. Motivated by this analysis, we propose a new LRNN equipped with a block-diagonal and input-dependent transition matrix. Experiments suggest that the proposed model is the only LRNN capable of performing length extrapolation on regular language tasks such as Sum, Even Pair, and Modular Arithmetic. The code is released at https://github.com/tinghanf/RegluarLRNN.

Despite the rise to dominance of deep learning in unstructured data domains, tree-based methods such as Random Forests (RF) and Gradient Boosted Decision Trees (GBDT) are still the workhorses for handling discriminative tasks on tabular data. We explore generative extensions of these popular algorithms with a focus on explicitly modeling the data density (up to a normalization constant), thus enabling other applications besides sampling. As our main contribution we propose an energy-based generative boosting algorithm that is analogous to the second order boosting implemented in popular packages like XGBoost. We show that, despite producing a generative model capable of handling inference tasks over any input variable, our proposed algorithm can achieve similar discriminative performance to GBDT on a number of real world tabular datasets, outperforming alternative generative approaches. At the same time, we show that it is also competitive with neural network based models for sampling.

Generative foundation models are susceptible to implicit biases that can arise from extensive unsupervised training data. Such biases can produce suboptimal samples, skewed outcomes, and unfairness, with potentially significant repercussions. Consequently, aligning these models with human ethics and preferences is an essential step toward ensuring their responsible and effective deployment in real-world applications. Prior research has primarily employed Reinforcement Learning from Human Feedback (RLHF) as a means of addressing this problem, wherein generative models are fine-tuned using RL algorithms guided by a human-feedback-informed reward model. However, the inefficiencies and instabilities associated with RL algorithms frequently present substantial obstacles to the successful alignment of generative models, necessitating the development of a more robust and streamlined approach. To this end, we introduce a new framework, Reward rAnked FineTuning (RAFT), designed to align generative models more effectively. Utilizing a reward model and a sufficient number of samples, our approach selects the high-quality samples, discarding those that exhibit undesired behavior, and subsequently assembles a streaming dataset. This dataset serves as the basis for aligning the generative model and can be employed under both offline and online settings. Notably, the sample generation process within RAFT is gradient-free, rendering it compatible with black-box generators. Through extensive experiments, we demonstrate that our proposed algorithm exhibits strong performance in the context of both large language models and diffusion models.

MRI is an inherently slow process, which leads to long scan time for high-resolution imaging. The speed of acquisition can be increased by ignoring parts of the data (undersampling). Consequently, this leads to the degradation of image quality, such as loss of resolution or introduction of image artefacts. This work aims to reconstruct highly undersampled Cartesian or radial MR acquisitions, with better resolution and with less to no artefact compared to conventional techniques like compressed sensing. In recent times, deep learning has emerged as a very important area of research and has shown immense potential in solving inverse problems, e.g. MR image reconstruction. In this paper, a deep learning based MR image reconstruction framework is proposed, which includes a modified regularised version of ResNet as the network backbone to remove artefacts from the undersampled image, followed by data consistency steps that fusions the network output with the data already available from undersampled k-space in order to further improve reconstruction quality. The performance of this framework for various undersampling patterns has also been tested, and it has been observed that the framework is robust to deal with various sampling patterns, even when mixed together while training, and results in very high quality reconstruction, in terms of high SSIM (highest being 0.990pm0.006 for acceleration factor of 3.5), while being compared with the fully sampled reconstruction. It has been shown that the proposed framework can successfully reconstruct even for an acceleration factor of 20 for Cartesian (0.968pm0.005) and 17 for radially (0.962pm0.012) sampled data. Furthermore, it has been shown that the framework preserves brain pathology during reconstruction while being trained on healthy subjects.

Understanding the glassy nature of neural networks is pivotal both for theoretical and computational advances in Machine Learning and Theoretical Artificial Intelligence. Keeping the focus on dense associative Hebbian neural networks, the purpose of this paper is two-fold: at first we develop rigorous mathematical approaches to address properly a statistical mechanical picture of the phenomenon of {\em replica symmetry breaking} (RSB) in these networks, then -- deepening results stemmed via these routes -- we aim to inspect the {\em glassiness} that they hide. In particular, regarding the methodology, we provide two techniques: the former is an adaptation of the transport PDE to the case, while the latter is an extension of Guerra's interpolation breakthrough. Beyond coherence among the results, either in replica symmetric and in the one-step replica symmetry breaking level of description, we prove the Gardner's picture and we identify the maximal storage capacity by a ground-state analysis in the Baldi-Venkatesh high-storage regime. In the second part of the paper we investigate the glassy structure of these networks: in contrast with the replica symmetric scenario (RS), RSB actually stabilizes the spin-glass phase. We report huge differences w.r.t. the standard pairwise Hopfield limit: in particular, it is known that it is possible to express the free energy of the Hopfield neural network as a linear combination of the free energies of an hard spin glass (i.e. the Sherrington-Kirkpatrick model) and a soft spin glass (the Gaussian or "spherical" model). This is no longer true when interactions are more than pairwise (whatever the level of description, RS or RSB): for dense networks solely the free energy of the hard spin glass survives, proving a huge diversity in the underlying glassiness of associative neural networks.

Normal-form games (NFGs) are the fundamental model of strategic interaction. We study their representation using neural networks. We describe the inherent equivariance of NFGs -- any permutation of strategies describes an equivalent game -- as well as the challenges this poses for representation learning. We then propose the NfgTransformer architecture that leverages this equivariance, leading to state-of-the-art performance in a range of game-theoretic tasks including equilibrium-solving, deviation gain estimation and ranking, with a common approach to NFG representation. We show that the resulting model is interpretable and versatile, paving the way towards deep learning systems capable of game-theoretic reasoning when interacting with humans and with each other.

Chain-of-Thought (CoT) reasoning has emerged as a promising approach for enhancing the performance of large language models (LLMs) on complex reasoning tasks. Recently, a series of studies attempt to explain the mechanisms underlying CoT, aiming to deepen the understanding of its efficacy. Nevertheless, the existing research faces two major challenges: (1) a lack of quantitative metrics to assess CoT capabilities and (2) a dearth of guidance on optimizing CoT performance. Motivated by this, in this work, we introduce a novel reasoning boundary framework (RBF) to address these challenges. To solve the lack of quantification, we first define a reasoning boundary (RB) to quantify the upper-bound of CoT and establish a combination law for RB, enabling a practical quantitative approach applicable to various real-world CoT tasks. To address the lack of optimization, we propose three categories of RBs. We further optimize these categories with combination laws focused on RB promotion and reasoning path optimization for CoT improvement. Through extensive experiments on 27 models and 5 tasks, the study validates the existence and rationality of the proposed framework. Furthermore, it explains the effectiveness of 10 CoT strategies and guides optimization from two perspectives. We hope this work can provide a comprehensive understanding of the boundaries and optimization strategies for reasoning in LLMs. Our code and data are available at https://github.com/LightChen233/reasoning-boundary.

Generating time series data using Generative Adversarial Networks (GANs) presents several prevalent challenges, such as slow convergence, information loss in embedding spaces, instability, and performance variability depending on the series length. To tackle these obstacles, we introduce a robust framework aimed at addressing and mitigating these issues effectively. This advanced framework integrates the benefits of an Autoencoder-generated embedding space with the adversarial training dynamics of GANs. This framework benefits from a time series-based loss function and oversight from a supervisory network, both of which capture the stepwise conditional distributions of the data effectively. The generator functions within the latent space, while the discriminator offers essential feedback based on the feature space. Moreover, we introduce an early generation algorithm and an improved neural network architecture to enhance stability and ensure effective generalization across both short and long time series. Through joint training, our framework consistently outperforms existing benchmarks, generating high-quality time series data across a range of real and synthetic datasets with diverse characteristics.

Recently, Stitchable Neural Networks (SN-Net) is proposed to stitch some pre-trained networks for quickly building numerous networks with different complexity and performance trade-offs. In this way, the burdens of designing or training the variable-sized networks, which can be used in application scenarios with diverse resource constraints, are alleviated. However, SN-Net still faces a few challenges. 1) Stitching from multiple independently pre-trained anchors introduces high storage resource consumption. 2) SN-Net faces challenges to build smaller models for low resource constraints. 3). SN-Net uses an unlearned initialization method for stitch layers, limiting the final performance. To overcome these challenges, motivated by the recently proposed Learngene framework, we propose a novel method called Learngene Pool. Briefly, Learngene distills the critical knowledge from a large pre-trained model into a small part (termed as learngene) and then expands this small part into a few variable-sized models. In our proposed method, we distill one pretrained large model into multiple small models whose network blocks are used as learngene instances to construct the learngene pool. Since only one large model is used, we do not need to store more large models as SN-Net and after distilling, smaller learngene instances can be created to build small models to satisfy low resource constraints. We also insert learnable transformation matrices between the instances to stitch them into variable-sized models to improve the performance of these models. Exhaustive experiments have been implemented and the results validate the effectiveness of the proposed Learngene Pool compared with SN-Net.

Evaluating the performance of a well-trained GNN model on real-world graphs is a pivotal step for reliable GNN online deployment and serving. Due to a lack of test node labels and unknown potential training-test graph data distribution shifts, conventional model evaluation encounters limitations in calculating performance metrics (e.g., test error) and measuring graph data-level discrepancies, particularly when the training graph used for developing GNNs remains unobserved during test time. In this paper, we study a new research problem, online GNN evaluation, which aims to provide valuable insights into the well-trained GNNs's ability to effectively generalize to real-world unlabeled graphs under the test-time graph distribution shifts. Concretely, we develop an effective learning behavior discrepancy score, dubbed LeBeD, to estimate the test-time generalization errors of well-trained GNN models. Through a novel GNN re-training strategy with a parameter-free optimality criterion, the proposed LeBeD comprehensively integrates learning behavior discrepancies from both node prediction and structure reconstruction perspectives. This enables the effective evaluation of the well-trained GNNs' ability to capture test node semantics and structural representations, making it an expressive metric for estimating the generalization error in online GNN evaluation. Extensive experiments on real-world test graphs under diverse graph distribution shifts could verify the effectiveness of the proposed method, revealing its strong correlation with ground-truth test errors on various well-trained GNN models.

In an era of information explosion, recommender systems are vital tools to deliver personalized recommendations for users. The key of recommender systems is to forecast users' future behaviors based on previous user-item interactions. Due to their strong expressive power of capturing high-order connectivities in user-item interaction data, recent years have witnessed a rising interest in leveraging Graph Neural Networks (GNNs) to boost the prediction performance of recommender systems. Nonetheless, classic Matrix Factorization (MF) and Deep Neural Network (DNN) approaches still play an important role in real-world large-scale recommender systems due to their scalability advantages. Despite the existence of GNN-acceleration solutions, it remains an open question whether GNN-based recommender systems can scale as efficiently as classic MF and DNN methods. In this paper, we propose a Linear-Time Graph Neural Network (LTGNN) to scale up GNN-based recommender systems to achieve comparable scalability as classic MF approaches while maintaining GNNs' powerful expressiveness for superior prediction accuracy. Extensive experiments and ablation studies are presented to validate the effectiveness and scalability of the proposed algorithm. Our implementation based on PyTorch is available.

We present FrameFlow, a method for fast protein backbone generation using SE(3) flow matching. Specifically, we adapt FrameDiff, a state-of-the-art diffusion model, to the flow-matching generative modeling paradigm. We show how flow matching can be applied on SE(3) and propose modifications during training to effectively learn the vector field. Compared to FrameDiff, FrameFlow requires five times fewer sampling timesteps while achieving two fold better designability. The ability to generate high quality protein samples at a fraction of the cost of previous methods paves the way towards more efficient generative models in de novo protein design.

Graph Neural Networks (GNNs) are popular models for machine learning on graphs that typically follow the message-passing paradigm, whereby the feature of a node is updated recursively upon aggregating information over its neighbors. While exchanging messages over the input graph endows GNNs with a strong inductive bias, it can also make GNNs susceptible to over-squashing, thereby preventing them from capturing long-range interactions in the given graph. To rectify this issue, graph rewiring techniques have been proposed as a means of improving information flow by altering the graph connectivity. In this work, we identify three desiderata for graph-rewiring: (i) reduce over-squashing, (ii) respect the locality of the graph, and (iii) preserve the sparsity of the graph. We highlight fundamental trade-offs that occur between spatial and spectral rewiring techniques; while the former often satisfy (i) and (ii) but not (iii), the latter generally satisfy (i) and (iii) at the expense of (ii). We propose a novel rewiring framework that satisfies all of (i)--(iii) through a locality-aware sequence of rewiring operations. We then discuss a specific instance of such rewiring framework and validate its effectiveness on several real-world benchmarks, showing that it either matches or significantly outperforms existing rewiring approaches.

We introduce a novel approach for analyzing the training dynamics of ReLU networks by examining the characteristic activation boundaries of individual ReLU neurons. Our proposed analysis reveals a critical instability in common neural network parameterizations and normalizations during stochastic optimization, which impedes fast convergence and hurts generalization performance. Addressing this, we propose Geometric Parameterization (GmP), a novel neural network parameterization technique that effectively separates the radial and angular components of weights in the hyperspherical coordinate system. We show theoretically that GmP resolves the aforementioned instability issue. We report empirical results on various models and benchmarks to verify GmP's theoretical advantages of optimization stability, convergence speed and generalization performance.

We present 360Zhinao models with 7B parameter size and context lengths spanning 4K, 32K and 360K, all available at https://github.com/Qihoo360/360zhinao. For rapid development in pretraining, we establish a stable and sensitive ablation environment to evaluate and compare experiment runs with minimal model size. Under such guidance, we perfect our data cleaning and composition strategies to pretrain 360Zhinao-7B-Base on 3.4T tokens. We also mainly emphasize data during alignment, where we strive to balance quantity and quality with filtering and reformatting. With tailored data, 360Zhinao-7B's context window is easily extended to 32K and 360K. RMs and RLHF are trained following SFT and credibly applied to specific tasks. All together these contributions lead to 360Zhinao-7B's competitive performance among models of similar size.

We introduce the concept of multiple temporal perspectives, a novel approach applicable to Recurrent Neural Network (RNN) architectures for enhancing their understanding of sequential data. This method involves maintaining diverse temporal views of previously encountered text, significantly enriching the language models' capacity to interpret context. To show the efficacy of this approach, we incorporate it into the Receptance Weighted Key Value (RWKV) architecture, addressing its inherent challenge of retaining all historical information within a single hidden state. Notably, this improvement is achieved with a minimal increase in the number of parameters --even as little as 0.04% of the original number of parameters. Further, the additional parameters necessary for the multiple temporal perspectives are fine-tuned with minimal computational overhead, avoiding the need for a full pre-training. The resulting model maintains linear computational complexity during prompt inference, ensuring consistent efficiency across various sequence lengths. The empirical results and ablation studies included in our research validate the effectiveness of our approach, showcasing improved performance across multiple benchmarks. The code, model weights and datasets are open-sourced at: https://github.com/RazvanDu/TemporalRNNs.

Graph neural networks (GNNs) have been shown to be highly sensitive to the choice of aggregation function. While summing over a node's neighbours can approximate any permutation-invariant function over discrete inputs, Cohen-Karlik et al. [2020] proved there are set-aggregation problems for which summing cannot generalise to unbounded inputs, proposing recurrent neural networks regularised towards permutation-invariance as a more expressive aggregator. We show that these results carry over to the graph domain: GNNs equipped with recurrent aggregators are competitive with state-of-the-art permutation-invariant aggregators, on both synthetic benchmarks and real-world problems. However, despite the benefits of recurrent aggregators, their O(V) depth makes them both difficult to parallelise and harder to train on large graphs. Inspired by the observation that a well-behaved aggregator for a GNN is a commutative monoid over its latent space, we propose a framework for constructing learnable, commutative, associative binary operators. And with this, we construct an aggregator of O(log V) depth, yielding exponential improvements for both parallelism and dependency length while achieving performance competitive with recurrent aggregators. Based on our empirical observations, our proposed learnable commutative monoid (LCM) aggregator represents a favourable tradeoff between efficient and expressive aggregators.

Multi-behavior sequential recommendation (MBSR) aims to incorporate behavior types of interactions for better recommendations. Existing approaches focus on the next-item prediction objective, neglecting the value of integrating the target behavior type into the learning objective. In this paper, we propose MBGen, a novel Multi-Behavior sequential Generative recommendation framework. We formulate the MBSR task into a consecutive two-step process: (1) given item sequences, MBGen first predicts the next behavior type to frame the user intention, (2) given item sequences and a target behavior type, MBGen then predicts the next items. To model such a two-step process, we tokenize both behaviors and items into tokens and construct one single token sequence with both behaviors and items placed interleaved. Furthermore, MBGen learns to autoregressively generate the next behavior and item tokens in a unified generative recommendation paradigm, naturally enabling a multi-task capability. Additionally, we exploit the heterogeneous nature of token sequences in the generative recommendation and propose a position-routed sparse architecture to efficiently and effectively scale up models. Extensive experiments on public datasets demonstrate that MBGen significantly outperforms existing MBSR models across multiple tasks.

Despite the impressive advancements of Large Language Models (LLMs) in generating text, they are often limited by the knowledge contained in the input and prone to producing inaccurate or hallucinated content. To tackle these issues, Retrieval-augmented Generation (RAG) is employed as an effective strategy to enhance the available knowledge base and anchor the responses in reality by pulling additional texts from external databases. In real-world applications, texts are often linked through entities within a graph, such as citations in academic papers or comments in social networks. This paper exploits these topological relationships to guide the retrieval process in RAG. Specifically, we explore two kinds of topological connections: proximity-based, focusing on closely connected nodes, and role-based, which looks at nodes sharing similar subgraph structures. Our empirical research confirms their relevance to text relationships, leading us to develop a Topology-aware Retrieval-augmented Generation framework. This framework includes a retrieval module that selects texts based on their topological relationships and an aggregation module that integrates these texts into prompts to stimulate LLMs for text generation. We have curated established text-attributed networks and conducted comprehensive experiments to validate the effectiveness of this framework, demonstrating its potential to enhance RAG with topological awareness.

Effective implementations of sampling-based probabilistic inference often require manually constructed, model-specific proposals. Inspired by recent progresses in meta-learning for training learning agents that can generalize to unseen environments, we propose a meta-learning approach to building effective and generalizable MCMC proposals. We parametrize the proposal as a neural network to provide fast approximations to block Gibbs conditionals. The learned neural proposals generalize to occurrences of common structural motifs across different models, allowing for the construction of a library of learned inference primitives that can accelerate inference on unseen models with no model-specific training required. We explore several applications including open-universe Gaussian mixture models, in which our learned proposals outperform a hand-tuned sampler, and a real-world named entity recognition task, in which our sampler yields higher final F1 scores than classical single-site Gibbs sampling.

As large language models (LLMs) continue to advance in capability and influence, ensuring their security and preventing harmful outputs has become crucial. A promising approach to address these concerns involves training models to automatically generate adversarial prompts for red teaming. However, the evolving subtlety of vulnerabilities in LLMs challenges the effectiveness of current adversarial methods, which struggle to specifically target and explore the weaknesses of these models. To tackle these challenges, we introduce the Self-Evolving Adversarial Safety (SEAS) optimization framework, which enhances security by leveraging data generated by the model itself. SEAS operates through three iterative stages: Initialization, Attack, and Adversarial Optimization, refining both the Red Team and Target models to improve robustness and safety. This framework reduces reliance on manual testing and significantly enhances the security capabilities of LLMs. Our contributions include a novel adversarial framework, a comprehensive safety dataset, and after three iterations, the Target model achieves a security level comparable to GPT-4, while the Red Team model shows a marked increase in attack success rate (ASR) against advanced models.

As Large Language Models (LLMs) and Retrieval Augmentation Generation (RAG) techniques have evolved, query rewriting has been widely incorporated into the RAG system for downstream tasks like open-domain QA. Many works have attempted to utilize small models with reinforcement learning rather than costly LLMs to improve query rewriting. However, current methods require annotations (e.g., labeled relevant documents or downstream answers) or predesigned rewards for feedback, which lack generalization, and fail to utilize signals tailored for query rewriting. In this paper, we propose ours, a framework for training query rewriting models free of annotations. By leveraging a publicly available reranker, ours~provides feedback aligned well with the rewriting objectives. Experimental results demonstrate that ours~can obtain better performance than baselines.

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

Large language models equipped with retrieval-augmented generation (RAG) represent a burgeoning field aimed at enhancing answering capabilities by leveraging external knowledge bases. Although the application of RAG with language-only models has been extensively explored, its adaptation into multimodal vision-language models remains nascent. Going beyond mere answer generation, the primary goal of multimodal RAG is to cultivate the models' ability to reason in response to relevant queries. To this end, we introduce a novel multimodal RAG framework named RMR (Retrieval Meets Reasoning). The RMR framework employs a bi-modal retrieval module to identify the most relevant question-answer pairs, which then serve as scaffolds for the multimodal reasoning process. This training-free approach not only encourages the model to engage deeply with the reasoning processes inherent in the retrieved content but also facilitates the generation of answers that are precise and richly interpretable. Surprisingly, utilizing solely the ScienceQA dataset, collected from elementary and high school science curricula, RMR significantly boosts the performance of various vision-language models across a spectrum of benchmark datasets, including A-OKVQA, MMBench, and SEED. These outcomes highlight the substantial potential of our multimodal retrieval and reasoning mechanism to improve the reasoning capabilities of vision-language models.

The optimization of expensive-to-evaluate black-box functions is prevalent in various scientific disciplines. Bayesian optimization is an automatic, general and sample-efficient method to solve these problems with minimal knowledge of the underlying function dynamics. However, the ability of Bayesian optimization to incorporate prior knowledge or beliefs about the function at hand in order to accelerate the optimization is limited, which reduces its appeal for knowledgeable practitioners with tight budgets. To allow domain experts to customize the optimization routine, we propose ColaBO, the first Bayesian-principled framework for incorporating prior beliefs beyond the typical kernel structure, such as the likely location of the optimizer or the optimal value. The generality of ColaBO makes it applicable across different Monte Carlo acquisition functions and types of user beliefs. We empirically demonstrate ColaBO's ability to substantially accelerate optimization when the prior information is accurate, and to retain approximately default performance when it is misleading.

In recent years, concept-based approaches have emerged as some of the most promising explainability methods to help us interpret the decisions of Artificial Neural Networks (ANNs). These methods seek to discover intelligible visual 'concepts' buried within the complex patterns of ANN activations in two key steps: (1) concept extraction followed by (2) importance estimation. While these two steps are shared across methods, they all differ in their specific implementations. Here, we introduce a unifying theoretical framework that comprehensively defines and clarifies these two steps. This framework offers several advantages as it allows us: (i) to propose new evaluation metrics for comparing different concept extraction approaches; (ii) to leverage modern attribution methods and evaluation metrics to extend and systematically evaluate state-of-the-art concept-based approaches and importance estimation techniques; (iii) to derive theoretical guarantees regarding the optimality of such methods. We further leverage our framework to try to tackle a crucial question in explainability: how to efficiently identify clusters of data points that are classified based on a similar shared strategy. To illustrate these findings and to highlight the main strategies of a model, we introduce a visual representation called the strategic cluster graph. Finally, we present https://serre-lab.github.io/Lens, a dedicated website that offers a complete compilation of these visualizations for all classes of the ImageNet dataset.

Retrieval, re-ranking, and retrieval-augmented generation (RAG) are critical components of modern applications in information retrieval, question answering, or knowledge-based text generation. However, existing solutions are often fragmented, lacking a unified framework that easily integrates these essential processes. The absence of a standardized implementation, coupled with the complexity of retrieval and re-ranking workflows, makes it challenging for researchers to compare and evaluate different approaches in a consistent environment. While existing toolkits such as Rerankers and RankLLM provide general-purpose reranking pipelines, they often lack the flexibility required for fine-grained experimentation and benchmarking. In response to these challenges, we introduce Rankify, a powerful and modular open-source toolkit designed to unify retrieval, re-ranking, and RAG within a cohesive framework. Rankify supports a wide range of retrieval techniques, including dense and sparse retrievers, while incorporating state-of-the-art re-ranking models to enhance retrieval quality. Additionally, Rankify includes a collection of pre-retrieved datasets to facilitate benchmarking, available at Huggingface (https://huggingface.co/datasets/abdoelsayed/reranking-datasets-light). To encourage adoption and ease of integration, we provide comprehensive documentation (http://rankify.readthedocs.io/), an open-source implementation on GitHub (https://github.com/DataScienceUIBK/rankify), and a PyPI package for easy installation (https://pypi.org/project/rankify/). As a unified and lightweight framework, Rankify allows researchers and practitioners to advance retrieval and re-ranking methodologies while ensuring consistency, scalability, and ease of use.

Time series forecasting plays a crucial role in data mining, driving rapid advancements across numerous industries. With the emergence of large models, time series foundation models (TSFMs) have exhibited remarkable generalization capabilities, such as zero-shot learning, through large-scale pre-training. Meanwhile, Retrieval-Augmented Generation (RAG) methods have been widely employed to enhance the performance of foundation models on unseen data, allowing models to access to external knowledge. In this paper, we introduce TimeRAF, a Retrieval-Augmented Forecasting model that enhance zero-shot time series forecasting through retrieval-augmented techniques. We develop customized time series knowledge bases that are tailored to the specific forecasting tasks. TimeRAF employs an end-to-end learnable retriever to extract valuable information from the knowledge base. Additionally, we propose Channel Prompting for knowledge integration, which effectively extracts relevant information from the retrieved knowledge along the channel dimension. Extensive experiments demonstrate the effectiveness of our model, showing significant improvement across various domains and datasets.

Enhancing the reasoning capabilities of Large Language Models remains a critical challenge in artificial intelligence. We introduce RDoLT, Recursive Decomposition of Logical Thought prompting, a novel framework that significantly boosts LLM reasoning performance. RDoLT is built on three key innovations: (1) recursively breaking down complex reasoning tasks into sub-tasks of progressive complexity; (2) employing an advanced selection and scoring mechanism to identify the most promising reasoning thoughts; and (3) integrating a knowledge propagation module that mimics human learning by keeping track of strong and weak thoughts for information propagation. Our approach was evaluated across multiple benchmarks, including GSM8K, SVAMP, MultiArith, LastLetterConcatenation, and Gaokao2023 Math. The results demonstrate that RDoLT consistently outperforms existing state-of-the-art techniques, achieving a 90.98 percent accuracy on GSM8K with ChatGPT-4, surpassing state-of-the-art techniques by 6.28 percent. Similar improvements were observed on other benchmarks, with accuracy gains ranging from 5.5 percent to 6.75 percent. These findings highlight RDoLT's potential to advance prompt engineering, offering a more effective and generalizable approach to complex reasoning tasks.

Polynomial filters, a kind of Graph Neural Networks, typically use a predetermined polynomial basis and learn the coefficients from the training data. It has been observed that the effectiveness of the model is highly dependent on the property of the polynomial basis. Consequently, two natural and fundamental questions arise: Can we learn a suitable polynomial basis from the training data? Can we determine the optimal polynomial basis for a given graph and node features? In this paper, we propose two spectral GNN models that provide positive answers to the questions posed above. First, inspired by Favard's Theorem, we propose the FavardGNN model, which learns a polynomial basis from the space of all possible orthonormal bases. Second, we examine the supposedly unsolvable definition of optimal polynomial basis from Wang & Zhang (2022) and propose a simple model, OptBasisGNN, which computes the optimal basis for a given graph structure and graph signal. Extensive experiments are conducted to demonstrate the effectiveness of our proposed models.

The phenomenon of adversarial examples illustrates one of the most basic vulnerabilities of deep neural networks. Among the variety of techniques introduced to surmount this inherent weakness, adversarial training has emerged as the most effective strategy for learning robust models. Typically, this is achieved by balancing robust and natural objectives. In this work, we aim to further optimize the trade-off between robust and standard accuracy by enforcing a domain-invariant feature representation. We present a new adversarial training method, Domain Invariant Adversarial Learning (DIAL), which learns a feature representation that is both robust and domain invariant. DIAL uses a variant of Domain Adversarial Neural Network (DANN) on the natural domain and its corresponding adversarial domain. In the case where the source domain consists of natural examples and the target domain is the adversarially perturbed examples, our method learns a feature representation constrained not to discriminate between the natural and adversarial examples, and can therefore achieve a more robust representation. DIAL is a generic and modular technique that can be easily incorporated into any adversarial training method. Our experiments indicate that incorporating DIAL in the adversarial training process improves both robustness and standard accuracy.

Learning partial differential equations' (PDEs) solution operators is an essential problem in machine learning. However, there are several challenges for learning operators in practical applications like the irregular mesh, multiple input functions, and complexity of the PDEs' solution. To address these challenges, we propose a general neural operator transformer (GNOT), a scalable and effective transformer-based framework for learning operators. By designing a novel heterogeneous normalized attention layer, our model is highly flexible to handle multiple input functions and irregular meshes. Besides, we introduce a geometric gating mechanism which could be viewed as a soft domain decomposition to solve the multi-scale problems. The large model capacity of the transformer architecture grants our model the possibility to scale to large datasets and practical problems. We conduct extensive experiments on multiple challenging datasets from different domains and achieve a remarkable improvement compared with alternative methods. Our code and data are publicly available at https://github.com/thu-ml/GNOT.

This paper investigates the ability of transformer-based models to learn structural recursion from examples. Recursion is a universal concept in both natural and formal languages. Structural recursion is central to the programming language and formal mathematics tasks where symbolic tools currently excel beyond neural models, such as inferring semantic relations between datatypes and emulating program behavior. We introduce a general framework that nicely connects the abstract concepts of structural recursion in the programming language domain to concrete sequence modeling problems and learned models' behavior. The framework includes a representation that captures the general syntax of structural recursion, coupled with two different frameworks for understanding their semantics -- one that is more natural from a programming languages perspective and one that helps bridge that perspective with a mechanistic understanding of the underlying transformer architecture. With our framework as a powerful conceptual tool, we identify different issues under various set-ups. The models trained to emulate recursive computations cannot fully capture the recursion yet instead fit short-cut algorithms and thus cannot solve certain edge cases that are under-represented in the training distribution. In addition, it is difficult for state-of-the-art large language models (LLMs) to mine recursive rules from in-context demonstrations. Meanwhile, these LLMs fail in interesting ways when emulating reduction (step-wise computation) of the recursive function.

Neural architecture search (NAS) promises to make deep learning accessible to non-experts by automating architecture engineering of deep neural networks. BANANAS is one state-of-the-art NAS method that is embedded within the Bayesian optimization framework. Recent experimental findings have demonstrated the strong performance of BANANAS on the NAS-Bench-101 benchmark being determined by its path encoding and not its choice of surrogate model. We present experimental results suggesting that the performance of BANANAS on the NAS-Bench-301 benchmark is determined by its acquisition function optimizer, which minimally mutates the incumbent.

Stochastic gradient Markov Chain Monte Carlo (SGMCMC) is considered the gold standard for Bayesian inference in large-scale models, such as Bayesian neural networks. Since practitioners face speed versus accuracy tradeoffs in these models, variational inference (VI) is often the preferable option. Unfortunately, VI makes strong assumptions on both the factorization and functional form of the posterior. In this work, we propose a new non-parametric variational approximation that makes no assumptions about the approximate posterior's functional form and allows practitioners to specify the exact dependencies the algorithm should respect or break. The approach relies on a new Langevin-type algorithm that operates on a modified energy function, where parts of the latent variables are averaged over samples from earlier iterations of the Markov chain. This way, statistical dependencies can be broken in a controlled way, allowing the chain to mix faster. This scheme can be further modified in a "dropout" manner, leading to even more scalability. We test our scheme for ResNet-20 on CIFAR-10, SVHN, and FMNIST. In all cases, we find improvements in convergence speed and/or final accuracy compared to SG-MCMC and VI.

Changing how pre-trained models behave -- e.g., improving their performance on a downstream task or mitigating biases learned during pre-training -- is a common practice when developing machine learning systems. In this work, we propose a new paradigm for steering the behavior of neural networks, centered around task vectors. A task vector specifies a direction in the weight space of a pre-trained model, such that movement in that direction improves performance on the task. We build task vectors by subtracting the weights of a pre-trained model from the weights of the same model after fine-tuning on a task. We show that these task vectors can be modified and combined together through arithmetic operations such as negation and addition, and the behavior of the resulting model is steered accordingly. Negating a task vector decreases performance on the target task, with little change in model behavior on control tasks. Moreover, adding task vectors together can improve performance on multiple tasks at once. Finally, when tasks are linked by an analogy relationship of the form ``A is to B as C is to D", combining task vectors from three of the tasks can improve performance on the fourth, even when no data from the fourth task is used for training. Overall, our experiments with several models, modalities and tasks show that task arithmetic is a simple, efficient and effective way of editing models.

In the past few years, neural networks have evolved from simple Feedforward Neural Networks to more complex neural networks, such as Convolutional Neural Networks and Recurrent Neural Networks. Where CNNs are a perfect fit for tasks where the sequence is not important such as image recognition, RNNs are useful when order is important such as machine translation. An increasing number of layers in a neural network is one way to improve its performance, but it also increases its complexity making it much more time and power-consuming to train. One way to tackle this problem is to introduce sparsity in the architecture of the neural network. Pruning is one of the many methods to make a neural network architecture sparse by clipping out weights below a certain threshold while keeping the performance near to the original. Another way is to generate arbitrary structures using random graphs and embed them between an input and output layer of an Artificial Neural Network. Many researchers in past years have focused on pruning mainly CNNs, while hardly any research is done for the same in RNNs. The same also holds in creating sparse architectures for RNNs by generating and embedding arbitrary structures. Therefore, this thesis focuses on investigating the effects of the before-mentioned two techniques on the performance of RNNs. We first describe the pruning of RNNs, its impact on the performance of RNNs, and the number of training epochs required to regain accuracy after the pruning is performed. Next, we continue with the creation and training of Sparse Recurrent Neural Networks and identify the relation between the performance and the graph properties of its underlying arbitrary structure. We perform these experiments on RNN with Tanh nonlinearity (RNN-Tanh), RNN with ReLU nonlinearity (RNN-ReLU), GRU, and LSTM. Finally, we analyze and discuss the results achieved from both the experiments.

The development of annotated datasets over the 21st century has helped us truly realize the power of deep learning. Most of the datasets created for the named-entity-recognition (NER) task are not domain specific. Finance domain presents specific challenges to the NER task and a domain specific dataset would help push the boundaries of finance research. In our work, we develop the first high-quality NER dataset for the finance domain. To set the benchmark for the dataset, we develop and test a weak-supervision-based framework for the NER task. We extend the current weak-supervision framework to make it employable for span-level classification. Our weak-ner framework and the dataset are publicly available on GitHub and Hugging Face.

sec:abstract Large Language Models (LLMs) have shown promise in assisting scientific discovery. However, such applications are currently limited by LLMs' deficiencies in understanding intricate scientific concepts, deriving symbolic equations, and solving advanced numerical calculations. To bridge these gaps, we introduce SciGLM, a suite of scientific language models able to conduct college-level scientific reasoning. Central to our approach is a novel self-reflective instruction annotation framework to address the data scarcity challenge in the science domain. This framework leverages existing LLMs to generate step-by-step reasoning for unlabelled scientific questions, followed by a process of self-reflective critic-and-revise. Applying this framework, we curated SciInstruct, a diverse and high-quality dataset encompassing mathematics, physics, chemistry, and formal proofs. We fine-tuned the ChatGLM family of language models with SciInstruct, enhancing their capabilities in scientific and mathematical reasoning. Remarkably, SciGLM consistently improves both the base model (ChatGLM3-6B-Base) and larger-scale models (12B and 32B), without sacrificing the language understanding capabilities of the base model. This makes SciGLM a suitable foundational model to facilitate diverse scientific discovery tasks. For the benefit of the wider research community, we release SciInstruct, SciGLM, alongside a self-reflective framework and fine-tuning code at https://github.com/THUDM/SciGLM.

Collaborative filtering generates recommendations based on user-item similarities through rating data, which may involve numerous unrated items. To predict scores for unrated items, matrix factorization techniques, such as nonnegative matrix factorization (NMF), are often employed to predict scores for unrated items. Nonnegative/binary matrix factorization (NBMF), which is an extension of NMF, approximates a nonnegative matrix as the product of nonnegative and binary matrices. Previous studies have employed NBMF for image analysis where the data were dense. In this paper, we propose a modified NBMF algorithm that can be applied to collaborative filtering where data are sparse. In the modified method, unrated elements in a rating matrix are masked, which improves the collaborative filtering performance. Utilizing a low-latency Ising machine in NBMF is advantageous in terms of the computation time, making the proposed method beneficial.

Recent works have demonstrated the benefits of capturing long-distance dependency in graphs by deeper graph neural networks (GNNs). But deeper GNNs suffer from the long-lasting scalability challenge due to the neighborhood explosion problem in large-scale graphs. In this work, we propose to capture long-distance dependency in graphs by shallower models instead of deeper models, which leads to a much more efficient model, LazyGNN, for graph representation learning. Moreover, we demonstrate that LazyGNN is compatible with existing scalable approaches (such as sampling methods) for further accelerations through the development of mini-batch LazyGNN. Comprehensive experiments demonstrate its superior prediction performance and scalability on large-scale benchmarks. The implementation of LazyGNN is available at https://github.com/RXPHD/Lazy_GNN.

The sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) -- an arbitrary sequence of deterministic invertible functions and stochastic sampling blocks. We show that stochasticity overcomes expressivity limitations of normalizing flows resulting from the invertibility constraint, whereas trainable transformations between sampling steps improve efficiency of pure MCMC/LD along the flow. By invoking ideas from non-equilibrium statistical mechanics we derive an efficient training procedure by which both the sampler's and the flow's parameters can be optimized end-to-end, and by which we can compute exact importance weights without having to marginalize out the randomness of the stochastic blocks. We illustrate the representational power, sampling efficiency and asymptotic correctness of SNFs on several benchmarks including applications to sampling molecular systems in equilibrium.

How to interact with LLMs through instructions has been widely studied by researchers. However, previous studies have treated the emergence of instructions and the training of LLMs on task data as separate processes, overlooking the inherent unity between the two. This paper proposes a neural network framework, VaiBot, that integrates VAE and VIB, designed to uniformly model, learn, and infer both deduction and induction tasks under LLMs. Through experiments, we demonstrate that VaiBot performs on par with existing baseline methods in terms of deductive capabilities while significantly surpassing them in inductive capabilities. We also find that VaiBot can scale up using general instruction-following data and exhibits excellent one-shot induction abilities. We finally synergistically integrate the deductive and inductive processes of VaiBot. Through T-SNE dimensionality reduction, we observe that its inductive-deductive process significantly improves the distribution of training parameters, enabling it to outperform baseline methods in inductive reasoning tasks. The code and data for this paper can be found at https://anonymous.4open.science/r/VaiBot-021F.

While knowledge distillation (transfer) has been attracting attentions from the research community, the recent development in the fields has heightened the need for reproducible studies and highly generalized frameworks to lower barriers to such high-quality, reproducible deep learning research. Several researchers voluntarily published frameworks used in their knowledge distillation studies to help other interested researchers reproduce their original work. Such frameworks, however, are usually neither well generalized nor maintained, thus researchers are still required to write a lot of code to refactor/build on the frameworks for introducing new methods, models, datasets and designing experiments. In this paper, we present our developed open-source framework built on PyTorch and dedicated for knowledge distillation studies. The framework is designed to enable users to design experiments by declarative PyYAML configuration files, and helps researchers complete the recently proposed ML Code Completeness Checklist. Using the developed framework, we demonstrate its various efficient training strategies, and implement a variety of knowledge distillation methods. We also reproduce some of their original experimental results on the ImageNet and COCO datasets presented at major machine learning conferences such as ICLR, NeurIPS, CVPR and ECCV, including recent state-of-the-art methods. All the source code, configurations, log files and trained model weights are publicly available at https://github.com/yoshitomo-matsubara/torchdistill .

This paper introduces Bayesian Flow Networks (BFNs), a new class of generative model in which the parameters of a set of independent distributions are modified with Bayesian inference in the light of noisy data samples, then passed as input to a neural network that outputs a second, interdependent distribution. Starting from a simple prior and iteratively updating the two distributions yields a generative procedure similar to the reverse process of diffusion models; however it is conceptually simpler in that no forward process is required. Discrete and continuous-time loss functions are derived for continuous, discretised and discrete data, along with sample generation procedures. Notably, the network inputs for discrete data lie on the probability simplex, and are therefore natively differentiable, paving the way for gradient-based sample guidance and few-step generation in discrete domains such as language modelling. The loss function directly optimises data compression and places no restrictions on the network architecture. In our experiments BFNs achieve competitive log-likelihoods for image modelling on dynamically binarized MNIST and CIFAR-10, and outperform all known discrete diffusion models on the text8 character-level language modelling task.

This open access book provides a comprehensive overview of the state of the art in research and applications of Foundation Models and is intended for readers familiar with basic Natural Language Processing (NLP) concepts. Over the recent years, a revolutionary new paradigm has been developed for training models for NLP. These models are first pre-trained on large collections of text documents to acquire general syntactic knowledge and semantic information. Then, they are fine-tuned for specific tasks, which they can often solve with superhuman accuracy. When the models are large enough, they can be instructed by prompts to solve new tasks without any fine-tuning. Moreover, they can be applied to a wide range of different media and problem domains, ranging from image and video processing to robot control learning. Because they provide a blueprint for solving many tasks in artificial intelligence, they have been called Foundation Models. After a brief introduction to basic NLP models the main pre-trained language models BERT, GPT and sequence-to-sequence transformer are described, as well as the concepts of self-attention and context-sensitive embedding. Then, different approaches to improving these models are discussed, such as expanding the pre-training criteria, increasing the length of input texts, or including extra knowledge. An overview of the best-performing models for about twenty application areas is then presented, e.g., question answering, translation, story generation, dialog systems, generating images from text, etc. For each application area, the strengths and weaknesses of current models are discussed, and an outlook on further developments is given. In addition, links are provided to freely available program code. A concluding chapter summarizes the economic opportunities, mitigation of risks, and potential developments of AI.

In recent years, graph pre-training has gained significant attention, focusing on acquiring transferable knowledge from unlabeled graph data to improve downstream performance. Despite these recent endeavors, the problem of negative transfer remains a major concern when utilizing graph pre-trained models to downstream tasks. Previous studies made great efforts on the issue of what to pre-train and how to pre-train by designing a variety of graph pre-training and fine-tuning strategies. However, there are cases where even the most advanced "pre-train and fine-tune" paradigms fail to yield distinct benefits. This paper introduces a generic framework W2PGNN to answer the crucial question of when to pre-train (i.e., in what situations could we take advantage of graph pre-training) before performing effortful pre-training or fine-tuning. We start from a new perspective to explore the complex generative mechanisms from the pre-training data to downstream data. In particular, W2PGNN first fits the pre-training data into graphon bases, each element of graphon basis (i.e., a graphon) identifies a fundamental transferable pattern shared by a collection of pre-training graphs. All convex combinations of graphon bases give rise to a generator space, from which graphs generated form the solution space for those downstream data that can benefit from pre-training. In this manner, the feasibility of pre-training can be quantified as the generation probability of the downstream data from any generator in the generator space. W2PGNN offers three broad applications: providing the application scope of graph pre-trained models, quantifying the feasibility of pre-training, and assistance in selecting pre-training data to enhance downstream performance. We provide a theoretically sound solution for the first application and extensive empirical justifications for the latter two applications.

Literature-Based Discovery (LBD) aims to discover new scientific knowledge by mining papers and generating hypotheses. Standard LBD is limited to predicting pairwise relations between discrete concepts (e.g., drug-disease links), and ignores critical contexts like experimental settings (e.g., a specific patient population where a drug is evaluated) and background motivations (e.g., to find drugs without specific side effects). We address these limitations with a novel formulation of contextualized-LBD (C-LBD): generating scientific hypotheses in natural language, while grounding them in a context that controls the hypothesis search space. We present a modeling framework using retrieval of ``inspirations'' from past scientific papers. Our evaluations reveal that GPT-4 tends to generate ideas with overall low technical depth and novelty, while our inspiration prompting approaches partially mitigate this issue. Our work represents a first step toward building language models that generate new ideas derived from scientific literature.

Prototype-based classification learning methods are known to be inherently interpretable. However, this paradigm suffers from major limitations compared to deep models, such as lower performance. This led to the development of the so-called deep Prototype-Based Networks (PBNs), also known as prototypical parts models. In this work, we analyze these models with respect to different properties, including interpretability. In particular, we focus on the Classification-by-Components (CBC) approach, which uses a probabilistic model to ensure interpretability and can be used as a shallow or deep architecture. We show that this model has several shortcomings, like creating contradicting explanations. Based on these findings, we propose an extension of CBC that solves these issues. Moreover, we prove that this extension has robustness guarantees and derive a loss that optimizes robustness. Additionally, our analysis shows that most (deep) PBNs are related to (deep) RBF classifiers, which implies that our robustness guarantees generalize to shallow RBF classifiers. The empirical evaluation demonstrates that our deep PBN yields state-of-the-art classification accuracy on different benchmarks while resolving the interpretability shortcomings of other approaches. Further, our shallow PBN variant outperforms other shallow PBNs while being inherently interpretable and exhibiting provable robustness guarantees.

Recent advancements in large language models (LLMs) have significantly enhanced text generation capabilities, yet evaluating their performance in generative writing remains a challenge. Existing benchmarks primarily focus on generic text generation or limited in writing tasks, failing to capture the diverse requirements of high-quality written contents across various domains. To bridge this gap, we present WritingBench, a comprehensive benchmark designed to evaluate LLMs across 6 core writing domains and 100 subdomains, encompassing creative, persuasive, informative, and technical writing. We further propose a query-dependent evaluation framework that empowers LLMs to dynamically generate instance-specific assessment criteria. This framework is complemented by a fine-tuned critic model for criteria-aware scoring, enabling evaluations in style, format and length. The framework's validity is further demonstrated by its data curation capability, which enables 7B-parameter models to approach state-of-the-art (SOTA) performance. We open-source the benchmark, along with evaluation tools and modular framework components, to advance the development of LLMs in writing.

We generalize the Hamiltonian Monte Carlo algorithm with a stack of neural network layers and evaluate its ability to sample from different topologies in a two dimensional lattice gauge theory. We demonstrate that our model is able to successfully mix between modes of different topologies, significantly reducing the computational cost required to generated independent gauge field configurations. Our implementation is available at https://github.com/saforem2/l2hmc-qcd .

Recent proprietary large language models (LLMs), such as GPT-4, have achieved a milestone in tackling diverse challenges in the biomedical domain, ranging from multiple-choice questions to long-form generations. To address challenges that still cannot be handled with the encoded knowledge of LLMs, various retrieval-augmented generation (RAG) methods have been developed by searching documents from the knowledge corpus and appending them unconditionally or selectively to the input of LLMs for generation. However, when applying existing methods to different domain-specific problems, poor generalization becomes apparent, leading to fetching incorrect documents or making inaccurate judgments. In this paper, we introduce Self-BioRAG, a framework reliable for biomedical text that specializes in generating explanations, retrieving domain-specific documents, and self-reflecting generated responses. We utilize 84k filtered biomedical instruction sets to train Self-BioRAG that can assess its generated explanations with customized reflective tokens. Our work proves that domain-specific components, such as a retriever, domain-related document corpus, and instruction sets are necessary for adhering to domain-related instructions. Using three major medical question-answering benchmark datasets, experimental results of Self-BioRAG demonstrate significant performance gains by achieving a 7.2% absolute improvement on average over the state-of-the-art open-foundation model with a parameter size of 7B or less. Overall, we analyze that Self-BioRAG finds the clues in the question, retrieves relevant documents if needed, and understands how to answer with information from retrieved documents and encoded knowledge as a medical expert does. We release our data and code for training our framework components and model weights (7B and 13B) to enhance capabilities in biomedical and clinical domains.

We present a neural operator architecture to simulate Lagrangian dynamics, such as fluid flow, granular flows, and elastoplasticity. Traditional numerical methods, such as the finite element method (FEM), suffer from long run times and large memory consumption. On the other hand, approaches based on graph neural networks are faster but still suffer from long computation times on dense graphs, which are often required for high-fidelity simulations. Our model, GIOROM or Graph Interaction Operator for Reduced-Order Modeling, learns temporal dynamics within a reduced-order setting, capturing spatial features from a highly sparse graph representation of the input and generalizing to arbitrary spatial locations during inference. The model is geometry-aware and discretization-agnostic and can generalize to different initial conditions, velocities, and geometries after training. We show that point clouds of the order of 100,000 points can be inferred from sparse graphs with sim1000 points, with negligible change in computation time. We empirically evaluate our model on elastic solids, Newtonian fluids, Non-Newtonian fluids, Drucker-Prager granular flows, and von Mises elastoplasticity. On these benchmarks, our approach results in a 25times speedup compared to other neural network-based physics simulators while delivering high-fidelity predictions of complex physical systems and showing better performance on most benchmarks. The code and the demos are provided at https://github.com/HrishikeshVish/GIOROM.

Recent developments in representational learning for information retrieval can be organized in a conceptual framework that establishes two pairs of contrasts: sparse vs. dense representations and unsupervised vs. learned representations. Sparse learned representations can further be decomposed into expansion and term weighting components. This framework allows us to understand the relationship between recently proposed techniques such as DPR, ANCE, DeepCT, DeepImpact, and COIL, and furthermore, gaps revealed by our analysis point to "low hanging fruit" in terms of techniques that have yet to be explored. We present a novel technique dubbed "uniCOIL", a simple extension of COIL that achieves to our knowledge the current state-of-the-art in sparse retrieval on the popular MS MARCO passage ranking dataset. Our implementation using the Anserini IR toolkit is built on the Lucene search library and thus fully compatible with standard inverted indexes.

While large language models (LLMs) like GPT-4 have recently demonstrated astonishing zero-shot capabilities in general domain tasks, they often generate content with hallucinations in specific domains such as Chinese law, hindering their application in these areas. This is typically due to the absence of training data that encompasses such a specific domain, preventing GPT-4 from acquiring in-domain knowledge. A pressing challenge is that it's not plausible to continue training LLMs of such scale on in-domain data. This paper introduces a simple and effective domain adaptation framework for GPT-4 by reformulating generation as an adapt-retrieve-revise process. The initial step is to adapt an affordable 7B LLM to the target domain by continuing learning on in-domain data. When solving a task, we leverage the adapted LLM to generate a draft answer given a task query. Then, the draft answer will be used to retrieve supporting evidence candidates from an external in-domain knowledge base. Finally, the draft answer and retrieved evidence are concatenated into a whole prompt to let GPT-4 assess the evidence and revise the draft answer to generate the final answer. Our proposal combines the advantages of the efficiency of adapting a smaller 7B model with the evidence-assessing capability of GPT-4 and effectively prevents GPT-4 from generating hallucinatory content. In the zero-shot setting of four Chinese legal tasks, our method improves accuracy by 33.3\% compared to the direct generation by GPT-4. When compared to two stronger retrieval-based baselines, our method outperforms them by 15.4\% and 23.9\%. Our code will be released

Graph neural networks (GNNs), in general, are built on the assumption of a static set of features characterizing each node in a graph. This assumption is often violated in practice. Existing methods partly address this issue through feature imputation. However, these techniques (i) assume uniformity of feature set across nodes, (ii) are transductive by nature, and (iii) fail to work when features are added or removed over time. In this work, we address these limitations through a novel GNN framework called GRAFENNE. GRAFENNE performs a novel allotropic transformation on the original graph, wherein the nodes and features are decoupled through a bipartite encoding. Through a carefully chosen message passing framework on the allotropic transformation, we make the model parameter size independent of the number of features and thereby inductive to both unseen nodes and features. We prove that GRAFENNE is at least as expressive as any of the existing message-passing GNNs in terms of Weisfeiler-Leman tests, and therefore, the additional inductivity to unseen features does not come at the cost of expressivity. In addition, as demonstrated over four real-world graphs, GRAFENNE empowers the underlying GNN with high empirical efficacy and the ability to learn in continual fashion over streaming feature sets.

The most popular framework for distributed training of machine learning models is the (synchronous) parameter server (PS). This paradigm consists of n workers, which iteratively compute updates of the model parameters, and a stateful PS, which waits and aggregates all updates to generate a new estimate of model parameters and sends it back to the workers for a new iteration. Transient computation slowdowns or transmission delays can intolerably lengthen the time of each iteration. An efficient way to mitigate this problem is to let the PS wait only for the fastest n-b updates, before generating the new parameters. The slowest b workers are called backup workers. The optimal number b of backup workers depends on the cluster configuration and workload, but also (as we show in this paper) on the hyper-parameters of the learning algorithm and the current stage of the training. We propose DBW, an algorithm that dynamically decides the number of backup workers during the training process to maximize the convergence speed at each iteration. Our experiments show that DBW 1) removes the necessity to tune b by preliminary time-consuming experiments, and 2) makes the training up to a factor 3 faster than the optimal static configuration.

Conversational Recommender System (CRS), which aims to recommend high-quality items to users through interactive conversations, has gained great research interest recently. A CRS is usually composed of a recommendation module and a generation module. In the previous work, these two modules are loosely connected in the model training and are shallowly integrated during inference, where a simple switching or copy mechanism is adopted to incorporate recommended items into generated responses. Moreover, the current end-to-end neural models trained on small crowd-sourcing datasets (e.g., 10K dialogs in the ReDial dataset) tend to overfit and have poor chit-chat ability. In this work, we propose a novel unified framework that integrates recommendation into the dialog (RecInDial) generation by introducing a vocabulary pointer. To tackle the low-resource issue in CRS, we finetune the large-scale pretrained language models to generate fluent and diverse responses, and introduce a knowledge-aware bias learned from an entity-oriented knowledge graph to enhance the recommendation performance. Furthermore, we propose to evaluate the CRS models in an end-to-end manner, which can reflect the overall performance of the entire system rather than the performance of individual modules, compared to the separate evaluations of the two modules used in previous work. Experiments on the benchmark dataset ReDial show our RecInDial model significantly surpasses the state-of-the-art methods. More extensive analyses show the effectiveness of our model.

We provide a full characterisation of all of the possible alternating group (A_n) equivariant neural networks whose layers are some tensor power of R^{n}. In particular, we find a basis of matrices for the learnable, linear, A_n-equivariant layer functions between such tensor power spaces in the standard basis of R^{n}. We also describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

Hyperbolic neural networks have shown great potential for modeling complex data. However, existing hyperbolic networks are not completely hyperbolic, as they encode features in a hyperbolic space yet formalize most of their operations in the tangent space (a Euclidean subspace) at the origin of the hyperbolic space. This hybrid method greatly limits the modeling ability of networks. In this paper, we propose a fully hyperbolic framework to build hyperbolic networks based on the Lorentz model by adapting the Lorentz transformations (including boost and rotation) to formalize essential operations of neural networks. Moreover, we also prove that linear transformation in tangent spaces used by existing hyperbolic networks is a relaxation of the Lorentz rotation and does not include the boost, implicitly limiting the capabilities of existing hyperbolic networks. The experimental results on four NLP tasks show that our method has better performance for building both shallow and deep networks. Our code will be released to facilitate follow-up research.

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised learning as the cornerstone of FMs, several outstanding issues persist in Graph Foundation Models that rely on graph self-supervised learning, namely: 1) Homogenization. The extent of generalization capability on downstream tasks remains unclear. 2) Scalability. It is unknown how effectively these models can scale to large datasets. 3) Efficiency. The training time and memory usage of these models require evaluation. 4) Training Stop Criteria. Determining the optimal stopping strategy for pre-training across multiple tasks to maximize performance on downstream tasks. To address these questions, we have constructed a rigorous benchmark that thoroughly analyzes and studies the generalization and scalability of self-supervised Graph Neural Network (GNN) models. Regarding generalization, we have implemented and compared the performance of various self-supervised GNN models, trained to generate node representations, across tasks such as node classification, link prediction, and node clustering. For scalability, we have compared the performance of various models after training using full-batch and mini-batch strategies. Additionally, we have assessed the training efficiency of these models by conducting experiments to test their GPU memory usage and throughput. Through these experiments, we aim to provide insights to motivate future research. The code for this benchmark is publicly available at https://github.com/NYUSHCS/GraphFM.

Calibration measures and reliability diagrams are two fundamental tools for measuring and interpreting the calibration of probabilistic predictors. Calibration measures quantify the degree of miscalibration, and reliability diagrams visualize the structure of this miscalibration. However, the most common constructions of reliability diagrams and calibration measures -- binning and ECE -- both suffer from well-known flaws (e.g. discontinuity). We show that a simple modification fixes both constructions: first smooth the observations using an RBF kernel, then compute the Expected Calibration Error (ECE) of this smoothed function. We prove that with a careful choice of bandwidth, this method yields a calibration measure that is well-behaved in the sense of (B{\l}asiok, Gopalan, Hu, and Nakkiran 2023a) -- a consistent calibration measure. We call this measure the SmoothECE. Moreover, the reliability diagram obtained from this smoothed function visually encodes the SmoothECE, just as binned reliability diagrams encode the BinnedECE. We also provide a Python package with simple, hyperparameter-free methods for measuring and plotting calibration: `pip install relplot\`.

Graph Neural Networks (GNNs) are neural models that leverage the dependency structure in graphical data via message passing among the graph nodes. GNNs have emerged as pivotal architectures in analyzing graph-structured data, and their expansive application in sensitive domains requires a comprehensive understanding of their decision-making processes -- necessitating a framework for GNN explainability. An explanation function for GNNs takes a pre-trained GNN along with a graph as input, to produce a `sufficient statistic' subgraph with respect to the graph label. A main challenge in studying GNN explainability is to provide fidelity measures that evaluate the performance of these explanation functions. This paper studies this foundational challenge, spotlighting the inherent limitations of prevailing fidelity metrics, including Fid_+, Fid_-, and Fid_Delta. Specifically, a formal, information-theoretic definition of explainability is introduced and it is shown that existing metrics often fail to align with this definition across various statistical scenarios. The reason is due to potential distribution shifts when subgraphs are removed in computing these fidelity measures. Subsequently, a robust class of fidelity measures are introduced, and it is shown analytically that they are resilient to distribution shift issues and are applicable in a wide range of scenarios. Extensive empirical analysis on both synthetic and real datasets are provided to illustrate that the proposed metrics are more coherent with gold standard metrics. The source code is available at https://trustai4s-lab.github.io/fidelity.

Transformers have recently emerged as powerful neural networks for graph learning, showcasing state-of-the-art performance on several graph property prediction tasks. However, these results have been limited to small-scale graphs, where the computational feasibility of the global attention mechanism is possible. The next goal is to scale up these architectures to handle very large graphs on the scale of millions or even billions of nodes. With large-scale graphs, global attention learning is proven impractical due to its quadratic complexity w.r.t. the number of nodes. On the other hand, neighborhood sampling techniques become essential to manage large graph sizes, yet finding the optimal trade-off between speed and accuracy with sampling techniques remains challenging. This work advances representation learning on single large-scale graphs with a focus on identifying model characteristics and critical design constraints for developing scalable graph transformer (GT) architectures. We argue such GT requires layers that can adeptly learn both local and global graph representations while swiftly sampling the graph topology. As such, a key innovation of this work lies in the creation of a fast neighborhood sampling technique coupled with a local attention mechanism that encompasses a 4-hop reception field, but achieved through just 2-hop operations. This local node embedding is then integrated with a global node embedding, acquired via another self-attention layer with an approximate global codebook, before finally sent through a downstream layer for node predictions. The proposed GT framework, named LargeGT, overcomes previous computational bottlenecks and is validated on three large-scale node classification benchmarks. We report a 3x speedup and 16.8% performance gain on ogbn-products and snap-patents, while we also scale LargeGT on ogbn-papers100M with a 5.9% performance improvement.

The last decade has witnessed a boom of deep learning research and applications achieving state-of-the-art results in various domains. However, most advances have been established empirically, and their theoretical analysis remains lacking. One major issue is that our current interpretation of neural networks (NNs) as function approximators is too generic to support in-depth analysis. In this paper, we remedy this by proposing an alternative interpretation that identifies NNs as chain graphs (CGs) and feed-forward as an approximate inference procedure. The CG interpretation specifies the nature of each NN component within the rich theoretical framework of probabilistic graphical models, while at the same time remains general enough to cover real-world NNs with arbitrary depth, multi-branching and varied activations, as well as common structures including convolution / recurrent layers, residual block and dropout. We demonstrate with concrete examples that the CG interpretation can provide novel theoretical support and insights for various NN techniques, as well as derive new deep learning approaches such as the concept of partially collapsed feed-forward inference. It is thus a promising framework that deepens our understanding of neural networks and provides a coherent theoretical formulation for future deep learning research.

Best-of-N (BoN) sampling, a common strategy for test-time scaling of Large Language Models (LLMs), relies on reward models to select the best candidate solution from multiple generations. However, traditional reward models often assign arbitrary and inconsistent scores, limiting their effectiveness. To address this, we propose a Pairwise Reward Model (Pairwise RM) combined with a knockout tournament for BoN sampling. Instead of assigning absolute scores, given one math problem, Pairwise RM evaluates two candidate solutions' correctness simultaneously. This approach eliminates the need for arbitrary scoring and enables cross-validation of solutions through parallel comparison. In the knockout tournament, Pairwise RM conducts pairwise comparisons between candidate solutions and eliminates the incorrect ones iteratively. We construct \ourdataset, a large-scale dataset of 443K pairwise comparisons derived from NumiaMath and annotated using gemini-1.5-flash, and train the Pairwise RM via supervised fine-tuning. Experiments on MATH-500 and the Olympiad Bench demonstrate significant improvements over traditional discriminative reward models. And a 40\% to 60\% relative improvement is achieved on the top 50\% challenging problems.

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

We introduce the concept of programmable feature engineering for time series modeling and propose a feature programming framework. This framework generates large amounts of predictive features for noisy multivariate time series while allowing users to incorporate their inductive bias with minimal effort. The key motivation of our framework is to view any multivariate time series as a cumulative sum of fine-grained trajectory increments, with each increment governed by a novel spin-gas dynamical Ising model. This fine-grained perspective motivates the development of a parsimonious set of operators that summarize multivariate time series in an abstract fashion, serving as the foundation for large-scale automated feature engineering. Numerically, we validate the efficacy of our method on several synthetic and real-world noisy time series datasets.

Reinforcement learning (RL) has improved guided image generation with diffusion models by directly optimizing rewards that capture image quality, aesthetics, and instruction following capabilities. However, the resulting generative policies inherit the same iterative sampling process of diffusion models that causes slow generation. To overcome this limitation, consistency models proposed learning a new class of generative models that directly map noise to data, resulting in a model that can generate an image in as few as one sampling iteration. In this work, to optimize text-to-image generative models for task specific rewards and enable fast training and inference, we propose a framework for fine-tuning consistency models via RL. Our framework, called Reinforcement Learning for Consistency Model (RLCM), frames the iterative inference process of a consistency model as an RL procedure. RLCM improves upon RL fine-tuned diffusion models on text-to-image generation capabilities and trades computation during inference time for sample quality. Experimentally, we show that RLCM can adapt text-to-image consistency models to objectives that are challenging to express with prompting, such as image compressibility, and those derived from human feedback, such as aesthetic quality. Comparing to RL finetuned diffusion models, RLCM trains significantly faster, improves the quality of the generation measured under the reward objectives, and speeds up the inference procedure by generating high quality images with as few as two inference steps. Our code is available at https://rlcm.owenoertell.com

This paper introduces Graph Convolutional Recurrent Network (GCRN), a deep learning model able to predict structured sequences of data. Precisely, GCRN is a generalization of classical recurrent neural networks (RNN) to data structured by an arbitrary graph. Such structured sequences can represent series of frames in videos, spatio-temporal measurements on a network of sensors, or random walks on a vocabulary graph for natural language modeling. The proposed model combines convolutional neural networks (CNN) on graphs to identify spatial structures and RNN to find dynamic patterns. We study two possible architectures of GCRN, and apply the models to two practical problems: predicting moving MNIST data, and modeling natural language with the Penn Treebank dataset. Experiments show that exploiting simultaneously graph spatial and dynamic information about data can improve both precision and learning speed.

This paper democratizes neural information retrieval to scenarios where large scale relevance training signals are not available. We revisit the classic IR intuition that anchor-document relations approximate query-document relevance and propose a reinforcement weak supervision selection method, ReInfoSelect, which learns to select anchor-document pairs that best weakly supervise the neural ranker (action), using the ranking performance on a handful of relevance labels as the reward. Iteratively, for a batch of anchor-document pairs, ReInfoSelect back propagates the gradients through the neural ranker, gathers its NDCG reward, and optimizes the data selection network using policy gradients, until the neural ranker's performance peaks on target relevance metrics (convergence). In our experiments on three TREC benchmarks, neural rankers trained by ReInfoSelect, with only publicly available anchor data, significantly outperform feature-based learning to rank methods and match the effectiveness of neural rankers trained with private commercial search logs. Our analyses show that ReInfoSelect effectively selects weak supervision signals based on the stage of the neural ranker training, and intuitively picks anchor-document pairs similar to query-document pairs.

Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown great success in molecular relational learning by modeling a molecule as a graph structure, and considering atom-level interactions between two molecules. Despite their success, existing molecular relational learning methods tend to overlook the nature of chemistry, i.e., a chemical compound is composed of multiple substructures such as functional groups that cause distinctive chemical reactions. In this work, we propose a novel relational learning framework, called CGIB, that predicts the interaction behavior between a pair of graphs by detecting core subgraphs therein. The main idea is, given a pair of graphs, to find a subgraph from a graph that contains the minimal sufficient information regarding the task at hand conditioned on the paired graph based on the principle of conditional graph information bottleneck. We argue that our proposed method mimics the nature of chemical reactions, i.e., the core substructure of a molecule varies depending on which other molecule it interacts with. Extensive experiments on various tasks with real-world datasets demonstrate the superiority of CGIB over state-of-the-art baselines. Our code is available at https://github.com/Namkyeong/CGIB.

We present Natural Gradient Boosting (NGBoost), an algorithm for generic probabilistic prediction via gradient boosting. Typical regression models return a point estimate, conditional on covariates, but probabilistic regression models output a full probability distribution over the outcome space, conditional on the covariates. This allows for predictive uncertainty estimation -- crucial in applications like healthcare and weather forecasting. NGBoost generalizes gradient boosting to probabilistic regression by treating the parameters of the conditional distribution as targets for a multiparameter boosting algorithm. Furthermore, we show how the Natural Gradient is required to correct the training dynamics of our multiparameter boosting approach. NGBoost can be used with any base learner, any family of distributions with continuous parameters, and any scoring rule. NGBoost matches or exceeds the performance of existing methods for probabilistic prediction while offering additional benefits in flexibility, scalability, and usability. An open-source implementation is available at github.com/stanfordmlgroup/ngboost.

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in Euclidean space, such as biomolecules, materials, and other physical systems. In this work, we propose a geometric version of the WL test (GWL) for discriminating geometric graphs while respecting the underlying physical symmetries: permutations, rotation, reflection, and translation. We use GWL to characterise the expressive power of geometric GNNs that are invariant or equivariant to physical symmetries in terms of distinguishing geometric graphs. GWL unpacks how key design choices influence geometric GNN expressivity: (1) Invariant layers have limited expressivity as they cannot distinguish one-hop identical geometric graphs; (2) Equivariant layers distinguish a larger class of graphs by propagating geometric information beyond local neighbourhoods; (3) Higher order tensors and scalarisation enable maximally powerful geometric GNNs; and (4) GWL's discrimination-based perspective is equivalent to universal approximation. Synthetic experiments supplementing our results are available at https://github.com/chaitjo/geometric-gnn-dojo

We prove rich algebraic structures of the solution space for 2-layer neural networks with quadratic activation and L_2 loss, trained on reasoning tasks in Abelian group (e.g., modular addition). Such a rich structure enables analytical construction of global optimal solutions from partial solutions that only satisfy part of the loss, despite its high nonlinearity. We coin the framework as CoGO (Composing Global Optimizers). Specifically, we show that the weight space over different numbers of hidden nodes of the 2-layer network is equipped with a semi-ring algebraic structure, and the loss function to be optimized consists of monomial potentials, which are ring homomorphism, allowing partial solutions to be composed into global ones by ring addition and multiplication. Our experiments show that around 95% of the solutions obtained by gradient descent match exactly our theoretical constructions. Although the global optimizers constructed only required a small number of hidden nodes, our analysis on gradient dynamics shows that over-parameterization asymptotically decouples training dynamics and is beneficial. We further show that training dynamics favors simpler solutions under weight decay, and thus high-order global optimizers such as perfect memorization are unfavorable.

Recent research shows the potential of enhancing the problem-solving ability of large language models (LLMs) through the use of external tools. However, prior work along this line depends on the availability of existing tools. In this work, we take an initial step towards removing this dependency by proposing a closed-loop framework, referred to as LLMs As Tool Makers (LATM), where LLMs create their own reusable tools for problem-solving. Our approach consists of two key phases: 1) tool making: an LLM acts as the tool maker that crafts tools for given tasks, where a tool is implemented as a Python utility function. 2) tool using: an LLM acts as the tool user, which applies the tool built by the tool maker for problem-solving. The tool user can be either the same or a different LLM from the tool maker. Tool-making enables an LLM to continually generate tools that can be applied to different requests so that future requests can call the corresponding APIs when beneficial for solving the tasks. Furthermore, the division of labor among LLMs for tool-making and tool-using phases introduces the opportunity to achieve cost effectiveness without degrading the quality of generated tools and problem solutions. For example, recognizing that tool-making demands more sophisticated capabilities than tool-using, we can apply a powerful yet resource-intensive model as the tool maker, and a lightweight while cost-effective model as the tool user. We validate the effectiveness of our approach across a variety of complex reasoning tasks, including Big-Bench tasks. With GPT-4 as the tool maker and GPT-3.5 as the tool user, LATM can achieve performance that is on par with using GPT-4 for both tool making and tool using, while the inference cost is significantly reduced.

Generative Adversarial Nets [8] were recently introduced as a novel way to train generative models. In this work we introduce the conditional version of generative adversarial nets, which can be constructed by simply feeding the data, y, we wish to condition on to both the generator and discriminator. We show that this model can generate MNIST digits conditioned on class labels. We also illustrate how this model could be used to learn a multi-modal model, and provide preliminary examples of an application to image tagging in which we demonstrate how this approach can generate descriptive tags which are not part of training labels.

Branch-and-bound (BaB) is among the most effective techniques for neural network (NN) verification. However, existing works on BaB for NN verification have mostly focused on NNs with piecewise linear activations, especially ReLU networks. In this paper, we develop a general framework, named GenBaB, to conduct BaB on general nonlinearities to verify NNs with general architectures, based on linear bound propagation for NN verification. To decide which neuron to branch, we design a new branching heuristic which leverages linear bounds as shortcuts to efficiently estimate the potential improvement after branching. To decide nontrivial branching points for general nonlinear functions, we propose to pre-optimize branching points, which can be efficiently leveraged during verification with a lookup table. We demonstrate the effectiveness of our GenBaB on verifying a wide range of NNs, including NNs with activation functions such as Sigmoid, Tanh, Sine and GeLU, as well as NNs involving multi-dimensional nonlinear operations such as multiplications in LSTMs and Vision Transformers. Our framework also allows the verification of general nonlinear computation graphs and enables verification applications beyond simple NNs, particularly for AC Optimal Power Flow (ACOPF). GenBaB is part of the latest alpha,!beta-CROWN, the winner of the 4th and the 5th International Verification of Neural Networks Competition (VNN-COMP 2023 and 2024).

A key requirement for graph neural networks is that they must process a graph in a way that does not depend on how the graph is described. Traditionally this has been taken to mean that a graph network must be equivariant to node permutations. Here we show that instead of equivariance, the more general concept of naturality is sufficient for a graph network to be well-defined, opening up a larger class of graph networks. We define global and local natural graph networks, the latter of which are as scalable as conventional message passing graph neural networks while being more flexible. We give one practical instantiation of a natural network on graphs which uses an equivariant message network parameterization, yielding good performance on several benchmarks.

Neural graphics primitives are faster and achieve higher quality when their neural networks are augmented by spatial data structures that hold trainable features arranged in a grid. However, existing feature grids either come with a large memory footprint (dense or factorized grids, trees, and hash tables) or slow performance (index learning and vector quantization). In this paper, we show that a hash table with learned probes has neither disadvantage, resulting in a favorable combination of size and speed. Inference is faster than unprobed hash tables at equal quality while training is only 1.2-2.6x slower, significantly outperforming prior index learning approaches. We arrive at this formulation by casting all feature grids into a common framework: they each correspond to a lookup function that indexes into a table of feature vectors. In this framework, the lookup functions of existing data structures can be combined by simple arithmetic combinations of their indices, resulting in Pareto optimal compression and speed.

Neural-based multi-task learning (MTL) has gained significant improvement, and it has been successfully applied to recommendation system (RS). Recent deep MTL methods for RS (e.g. MMoE, PLE) focus on designing soft gating-based parameter-sharing networks that implicitly learn a generalized representation for each task. However, MTL methods may suffer from performance degeneration when dealing with conflicting tasks, as negative transfer effects can occur on the task-shared bottom representation. This can result in a reduced capacity for MTL methods to capture task-specific characteristics, ultimately impeding their effectiveness and hindering the ability to generalize well on all tasks. In this paper, we focus on the bottom representation learning of MTL in RS and propose the Deep Task-specific Bottom Representation Network (DTRN) to alleviate the negative transfer problem. DTRN obtains task-specific bottom representation explicitly by making each task have its own representation learning network in the bottom representation modeling stage. Specifically, it extracts the user's interests from multiple types of behavior sequences for each task through the parameter-efficient hypernetwork. To further obtain the dedicated representation for each task, DTRN refines the representation of each feature by employing a SENet-like network for each task. The two proposed modules can achieve the purpose of getting task-specific bottom representation to relieve tasks' mutual interference. Moreover, the proposed DTRN is flexible to combine with existing MTL methods. Experiments on one public dataset and one industrial dataset demonstrate the effectiveness of the proposed DTRN.

Tensor Networks (TN) offer a powerful framework to efficiently represent very high-dimensional objects. TN have recently shown their potential for machine learning applications and offer a unifying view of common tensor decomposition models such as Tucker, tensor train (TT) and tensor ring (TR). However, identifying the best tensor network structure from data for a given task is challenging. In this work, we leverage the TN formalism to develop a generic and efficient adaptive algorithm to jointly learn the structure and the parameters of a TN from data. Our method is based on a simple greedy approach starting from a rank one tensor and successively identifying the most promising tensor network edges for small rank increments. Our algorithm can adaptively identify TN structures with small number of parameters that effectively optimize any differentiable objective function. Experiments on tensor decomposition, tensor completion and model compression tasks demonstrate the effectiveness of the proposed algorithm. In particular, our method outperforms the state-of-the-art evolutionary topology search [Li and Sun, 2020] for tensor decomposition of images (while being orders of magnitude faster) and finds efficient tensor network structures to compress neural networks outperforming popular TT based approaches [Novikov et al., 2015].

Current foundation models exhibit impressive capabilities when prompted either with text only or with both image and text inputs. But do their capabilities change depending on the input modality? In this work, we propose IsoBench, a benchmark dataset containing problems from four major areas: math, science, algorithms, and games. Each example is presented with multiple isomorphic representations of inputs, such as visual, textual, and mathematical presentations. IsoBench provides fine-grained feedback to diagnose performance gaps caused by the form of the representation. Across various foundation models, we observe that on the same problem, models have a consistent preference towards textual representations. Most prominently, when evaluated on all IsoBench problems, Claude-3 Opus performs 28.7 points worse when provided with images instead of text; similarly, GPT-4 Turbo is 18.7 points worse and Gemini Pro is 14.9 points worse. Finally, we present two prompting techniques, IsoCombination and IsoScratchPad, which improve model performance by considering combinations of, and translations between, different input representations.

Text embedding models have been popular for information retrieval applications such as semantic search and Question-Answering systems based on Retrieval-Augmented Generation (RAG). Those models are typically Transformer models that are fine-tuned with contrastive learning objectives. Many papers introduced new embedding model architectures and training approaches, however, one of the key ingredients, the process of mining negative passages, remains poorly explored or described. One of the challenging aspects of fine-tuning embedding models is the selection of high quality hard-negative passages for contrastive learning. In this paper we propose a family of positive-aware mining methods that leverage the positive relevance score for more effective false negatives removal. We also provide a comprehensive ablation study on hard-negative mining methods over their configurations, exploring different teacher and base models. We demonstrate the efficacy of our proposed methods by introducing the NV-Retriever-v1 model, which scores 60.9 on MTEB Retrieval (BEIR) benchmark and 0.65 points higher than previous methods. The model placed 1st when it was published to MTEB Retrieval on July 07, 2024.

We report a quasi-one-dimensional S = 1 spin chain compound BaNiTe2O7. This magnetic system has been investigated by magnetic susceptibility, specific heat, and neutron powder diffraction. These results indicate that BaNiTe2O7 develops a short-range magnetic correlation around T ~ 22 K. With further cooling, an antiferromagnetic phase transition is observed at TN ~ 5.4 K. Neutron powder diffraction revealed antiferromagnetic noncollinear order with a commensurate propagation vector k = (1/2, 1, 0). The refined magnetic moment size of Ni2+ at 1.5 K is 1.84{\mu}B, and its noncollinear spin texture is confirmed by first-principles calculations. Inelastic neutron-scattering results and density functional theory calculations confirmed the quasi-one-dimensional nature of the spin systems.

The weight matrix (WM) of a neural network (NN) is its program. The programs of many traditional NNs are learned through gradient descent in some error function, then remain fixed. The WM of a self-referential NN, however, can keep rapidly modifying all of itself during runtime. In principle, such NNs can meta-learn to learn, and meta-meta-learn to meta-learn to learn, and so on, in the sense of recursive self-improvement. While NN architectures potentially capable of implementing such behaviour have been proposed since the '90s, there have been few if any practical studies. Here we revisit such NNs, building upon recent successes of fast weight programmers and closely related linear Transformers. We propose a scalable self-referential WM (SRWM) that learns to use outer products and the delta update rule to modify itself. We evaluate our SRWM in supervised few-shot learning and in multi-task reinforcement learning with procedurally generated game environments. Our experiments demonstrate both practical applicability and competitive performance of the proposed SRWM. Our code is public.

Matrix manifolds, such as manifolds of Symmetric Positive Definite (SPD) matrices and Grassmann manifolds, appear in many applications. Recently, by applying the theory of gyrogroups and gyrovector spaces that is a powerful framework for studying hyperbolic geometry, some works have attempted to build principled generalizations of Euclidean neural networks on matrix manifolds. However, due to the lack of many concepts in gyrovector spaces for the considered manifolds, e.g., the inner product and gyroangles, techniques and mathematical tools provided by these works are still limited compared to those developed for studying hyperbolic geometry. In this paper, we generalize some notions in gyrovector spaces for SPD and Grassmann manifolds, and propose new models and layers for building neural networks on these manifolds. We show the effectiveness of our approach in two applications, i.e., human action recognition and knowledge graph completion.

This paper summarizes our entries to both subtasks of the first DialDoc shared task which focuses on the agent response prediction task in goal-oriented document-grounded dialogs. The task is split into two subtasks: predicting a span in a document that grounds an agent turn and generating an agent response based on a dialog and grounding document. In the first subtask, we restrict the set of valid spans to the ones defined in the dataset, use a biaffine classifier to model spans, and finally use an ensemble of different models. For the second subtask, we use a cascaded model which grounds the response prediction on the predicted span instead of the full document. With these approaches, we obtain significant improvements in both subtasks compared to the baseline.

Learning predictive models from observations using deep neural networks (DNNs) is a promising new approach to many real-world planning and control problems. However, common DNNs are too unstructured for effective planning, and current control methods typically rely on extensive sampling or local gradient descent. In this paper, we propose a new framework for integrated model learning and predictive control that is amenable to efficient optimization algorithms. Specifically, we start with a ReLU neural model of the system dynamics and, with minimal losses in prediction accuracy, we gradually sparsify it by removing redundant neurons. This discrete sparsification process is approximated as a continuous problem, enabling an end-to-end optimization of both the model architecture and the weight parameters. The sparsified model is subsequently used by a mixed-integer predictive controller, which represents the neuron activations as binary variables and employs efficient branch-and-bound algorithms. Our framework is applicable to a wide variety of DNNs, from simple multilayer perceptrons to complex graph neural dynamics. It can efficiently handle tasks involving complicated contact dynamics, such as object pushing, compositional object sorting, and manipulation of deformable objects. Numerical and hardware experiments show that, despite the aggressive sparsification, our framework can deliver better closed-loop performance than existing state-of-the-art methods.

Graph representation learning resurges as a trending research subject owing to the widespread use of deep learning for Euclidean data, which inspire various creative designs of neural networks in the non-Euclidean domain, particularly graphs. With the success of these graph neural networks (GNN) in the static setting, we approach further practical scenarios where the graph dynamically evolves. Existing approaches typically resort to node embeddings and use a recurrent neural network (RNN, broadly speaking) to regulate the embeddings and learn the temporal dynamics. These methods require the knowledge of a node in the full time span (including both training and testing) and are less applicable to the frequent change of the node set. In some extreme scenarios, the node sets at different time steps may completely differ. To resolve this challenge, we propose EvolveGCN, which adapts the graph convolutional network (GCN) model along the temporal dimension without resorting to node embeddings. The proposed approach captures the dynamism of the graph sequence through using an RNN to evolve the GCN parameters. Two architectures are considered for the parameter evolution. We evaluate the proposed approach on tasks including link prediction, edge classification, and node classification. The experimental results indicate a generally higher performance of EvolveGCN compared with related approaches. The code is available at https://github.com/IBM/EvolveGCN.

Given a node-attributed graph, and a graph task (link prediction or node classification), can we tell if a graph neural network (GNN) will perform well? More specifically, do the graph structure and the node features carry enough usable information for the task? Our goals are (1) to develop a fast tool to measure how much information is in the graph structure and in the node features, and (2) to exploit the information to solve the task, if there is enough. We propose NetInfoF, a framework including NetInfoF_Probe and NetInfoF_Act, for the measurement and the exploitation of network usable information (NUI), respectively. Given a graph data, NetInfoF_Probe measures NUI without any model training, and NetInfoF_Act solves link prediction and node classification, while two modules share the same backbone. In summary, NetInfoF has following notable advantages: (a) General, handling both link prediction and node classification; (b) Principled, with theoretical guarantee and closed-form solution; (c) Effective, thanks to the proposed adjustment to node similarity; (d) Scalable, scaling linearly with the input size. In our carefully designed synthetic datasets, NetInfoF correctly identifies the ground truth of NUI and is the only method being robust to all graph scenarios. Applied on real-world datasets, NetInfoF wins in 11 out of 12 times on link prediction compared to general GNN baselines.

The learnable, linear neural network layers between tensor power spaces of R^{n} that are equivariant to the orthogonal group, O(n), the special orthogonal group, SO(n), and the symplectic group, Sp(n), were characterised in arXiv:2212.08630. We present an algorithm for multiplying a vector by any weight matrix for each of these groups, using category theoretic constructions to implement the procedure. We achieve a significant reduction in computational cost compared with a naive implementation by making use of Kronecker product matrices to perform the multiplication. We show that our approach extends to the symmetric group, S_n, recovering the algorithm of arXiv:2303.06208 in the process.

This paper is concerned with learning to solve tasks that require a chain of interdependent steps of relational inference, like answering complex questions about the relationships between objects, or solving puzzles where the smaller elements of a solution mutually constrain each other. We introduce the recurrent relational network, a general purpose module that operates on a graph representation of objects. As a generalization of Santoro et al. [2017]'s relational network, it can augment any neural network model with the capacity to do many-step relational reasoning. We achieve state of the art results on the bAbI textual question-answering dataset with the recurrent relational network, consistently solving 20/20 tasks. As bAbI is not particularly challenging from a relational reasoning point of view, we introduce Pretty-CLEVR, a new diagnostic dataset for relational reasoning. In the Pretty-CLEVR set-up, we can vary the question to control for the number of relational reasoning steps that are required to obtain the answer. Using Pretty-CLEVR, we probe the limitations of multi-layer perceptrons, relational and recurrent relational networks. Finally, we show how recurrent relational networks can learn to solve Sudoku puzzles from supervised training data, a challenging task requiring upwards of 64 steps of relational reasoning. We achieve state-of-the-art results amongst comparable methods by solving 96.6% of the hardest Sudoku puzzles.

Neural networks are powerful and flexible models that work well for many difficult learning tasks in image, speech and natural language understanding. Despite their success, neural networks are still hard to design. In this paper, we use a recurrent network to generate the model descriptions of neural networks and train this RNN with reinforcement learning to maximize the expected accuracy of the generated architectures on a validation set. On the CIFAR-10 dataset, our method, starting from scratch, can design a novel network architecture that rivals the best human-invented architecture in terms of test set accuracy. Our CIFAR-10 model achieves a test error rate of 3.65, which is 0.09 percent better and 1.05x faster than the previous state-of-the-art model that used a similar architectural scheme. On the Penn Treebank dataset, our model can compose a novel recurrent cell that outperforms the widely-used LSTM cell, and other state-of-the-art baselines. Our cell achieves a test set perplexity of 62.4 on the Penn Treebank, which is 3.6 perplexity better than the previous state-of-the-art model. The cell can also be transferred to the character language modeling task on PTB and achieves a state-of-the-art perplexity of 1.214.

With the growing popularity of RAG, the capabilities of embedding models are gaining increasing attention. Embedding models are primarily trained through contrastive loss learning, with negative examples being a key component. Previous work has proposed various hard negative mining strategies, but these strategies are typically employed as preprocessing steps. In this paper, we propose the conan-embedding model, which maximizes the utilization of more and higher-quality negative examples. Specifically, since the model's ability to handle preprocessed negative examples evolves during training, we propose dynamic hard negative mining method to expose the model to more challenging negative examples throughout the training process. Secondly, contrastive learning requires as many negative examples as possible but is limited by GPU memory constraints. Therefore, we use a Cross-GPU balancing Loss to provide more negative examples for embedding training and balance the batch size across multiple tasks. Moreover, we also discovered that the prompt-response pairs from LLMs can be used for embedding training. Our approach effectively enhances the capabilities of embedding models, currently ranking first on the Chinese leaderboard of Massive text embedding benchmark

A major challenge in structured prediction is to represent the interdependencies within output structures. When outputs are structured as sequences, linear-chain conditional random fields (CRFs) are a widely used model class which can learn local dependencies in the output. However, the CRF's Markov assumption makes it impossible for CRFs to represent distributions with nonlocal dependencies, and standard CRFs are unable to respect nonlocal constraints of the data (such as global arity constraints on output labels). We present a generalization of CRFs that can enforce a broad class of constraints, including nonlocal ones, by specifying the space of possible output structures as a regular language L. The resulting regular-constrained CRF (RegCCRF) has the same formal properties as a standard CRF, but assigns zero probability to all label sequences not in L. Notably, RegCCRFs can incorporate their constraints during training, while related models only enforce constraints during decoding. We prove that constrained training is never worse than constrained decoding, and show empirically that it can be substantially better in practice. Additionally, we demonstrate a practical benefit on downstream tasks by incorporating a RegCCRF into a deep neural model for semantic role labeling, exceeding state-of-the-art results on a standard dataset.

In deep learning, performance is strongly affected by the choice of architecture and hyperparameters. While there has been extensive work on automatic hyperparameter optimization for simple spaces, complex spaces such as the space of deep architectures remain largely unexplored. As a result, the choice of architecture is done manually by the human expert through a slow trial and error process guided mainly by intuition. In this paper we describe a framework for automatically designing and training deep models. We propose an extensible and modular language that allows the human expert to compactly represent complex search spaces over architectures and their hyperparameters. The resulting search spaces are tree-structured and therefore easy to traverse. Models can be automatically compiled to computational graphs once values for all hyperparameters have been chosen. We can leverage the structure of the search space to introduce different model search algorithms, such as random search, Monte Carlo tree search (MCTS), and sequential model-based optimization (SMBO). We present experiments comparing the different algorithms on CIFAR-10 and show that MCTS and SMBO outperform random search. In addition, these experiments show that our framework can be used effectively for model discovery, as it is possible to describe expressive search spaces and discover competitive models without much effort from the human expert. Code for our framework and experiments has been made publicly available.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

Machine learning models will often fail when deployed in an environment with a data distribution that is different than the training distribution. When multiple environments are available during training, many methods exist that learn representations which are invariant across the different distributions, with the hope that these representations will be transportable to unseen domains. In this work, we present a nonparametric strategy for learning invariant representations based on the recently-proposed Nadaraya-Watson (NW) head. The NW head makes a prediction by comparing the learned representations of the query to the elements of a support set that consists of labeled data. We demonstrate that by manipulating the support set, one can encode different causal assumptions. In particular, restricting the support set to a single environment encourages the model to learn invariant features that do not depend on the environment. We present a causally-motivated setup for our modeling and training strategy and validate on three challenging real-world domain generalization tasks in computer vision.

Graph neural architecture search has sparked much attention as Graph Neural Networks (GNNs) have shown powerful reasoning capability in many relational tasks. However, the currently used graph search space overemphasizes learning node features and neglects mining hierarchical relational information. Moreover, due to diverse mechanisms in the message passing, the graph search space is much larger than that of CNNs. This hinders the straightforward application of classical search strategies for exploring complicated graph search space. We propose Automatic Relation-aware Graph Network Proliferation (ARGNP) for efficiently searching GNNs with a relation-guided message passing mechanism. Specifically, we first devise a novel dual relation-aware graph search space that comprises both node and relation learning operations. These operations can extract hierarchical node/relational information and provide anisotropic guidance for message passing on a graph. Second, analogous to cell proliferation, we design a network proliferation search paradigm to progressively determine the GNN architectures by iteratively performing network division and differentiation. The experiments on six datasets for four graph learning tasks demonstrate that GNNs produced by our method are superior to the current state-of-the-art hand-crafted and search-based GNNs. Codes are available at https://github.com/phython96/ARGNP.

The deployment and training of neural networks on edge computing devices pose many challenges. The low memory nature of edge devices is often one of the biggest limiting factors encountered in the deployment of large neural network models. Tensor rematerialization or recompute is a way to address high memory requirements for neural network training and inference. In this paper we consider the problem of execution time minimization of compute graphs subject to a memory budget. In particular, we develop a new constraint programming formulation called Moccasin with only O(n) integer variables, where n is the number of nodes in the compute graph. This is a significant improvement over the works in the recent literature that propose formulations with O(n^2) Boolean variables. We present numerical studies that show that our approach is up to an order of magnitude faster than recent work especially for large-scale graphs.

We consider learning representations of entities and relations in KBs using the neural-embedding approach. We show that most existing models, including NTN (Socher et al., 2013) and TransE (Bordes et al., 2013b), can be generalized under a unified learning framework, where entities are low-dimensional vectors learned from a neural network and relations are bilinear and/or linear mapping functions. Under this framework, we compare a variety of embedding models on the link prediction task. We show that a simple bilinear formulation achieves new state-of-the-art results for the task (achieving a top-10 accuracy of 73.2% vs. 54.7% by TransE on Freebase). Furthermore, we introduce a novel approach that utilizes the learned relation embeddings to mine logical rules such as "BornInCity(a,b) and CityInCountry(b,c) => Nationality(a,c)". We find that embeddings learned from the bilinear objective are particularly good at capturing relational semantics and that the composition of relations is characterized by matrix multiplication. More interestingly, we demonstrate that our embedding-based rule extraction approach successfully outperforms a state-of-the-art confidence-based rule mining approach in mining Horn rules that involve compositional reasoning.

This study introduces DrivAerNet, a large-scale high-fidelity CFD dataset of 3D industry-standard car shapes, and RegDGCNN, a dynamic graph convolutional neural network model, both aimed at aerodynamic car design through machine learning. DrivAerNet, with its 4000 detailed 3D car meshes using 0.5 million surface mesh faces and comprehensive aerodynamic performance data comprising of full 3D pressure, velocity fields, and wall-shear stresses, addresses the critical need for extensive datasets to train deep learning models in engineering applications. It is 60\% larger than the previously available largest public dataset of cars, and is the only open-source dataset that also models wheels and underbody. RegDGCNN leverages this large-scale dataset to provide high-precision drag estimates directly from 3D meshes, bypassing traditional limitations such as the need for 2D image rendering or Signed Distance Fields (SDF). By enabling fast drag estimation in seconds, RegDGCNN facilitates rapid aerodynamic assessments, offering a substantial leap towards integrating data-driven methods in automotive design. Together, DrivAerNet and RegDGCNN promise to accelerate the car design process and contribute to the development of more efficient vehicles. To lay the groundwork for future innovations in the field, the dataset and code used in our study are publicly accessible at https://github.com/Mohamedelrefaie/DrivAerNet

Methods for carefully selecting or generating a small set of training data to learn from, i.e., data pruning, coreset selection, and data distillation, have been shown to be effective in reducing the ever-increasing cost of training neural networks. Behind this success are rigorously designed strategies for identifying informative training examples out of large datasets. However, these strategies come with additional computational costs associated with subset selection or data distillation before training begins, and furthermore, many are shown to even under-perform random sampling in high data compression regimes. As such, many data pruning, coreset selection, or distillation methods may not reduce 'time-to-accuracy', which has become a critical efficiency measure of training deep neural networks over large datasets. In this work, we revisit a powerful yet overlooked random sampling strategy to address these challenges and introduce an approach called Repeated Sampling of Random Subsets (RSRS or RS2), where we randomly sample the subset of training data for each epoch of model training. We test RS2 against thirty state-of-the-art data pruning and data distillation methods across four datasets including ImageNet. Our results demonstrate that RS2 significantly reduces time-to-accuracy compared to existing techniques. For example, when training on ImageNet in the high-compression regime (using less than 10% of the dataset each epoch), RS2 yields accuracy improvements up to 29% compared to competing pruning methods while offering a runtime reduction of 7x. Beyond the above meta-study, we provide a convergence analysis for RS2 and discuss its generalization capability. The primary goal of our work is to establish RS2 as a competitive baseline for future data selection or distillation techniques aimed at efficient training.

Multimodal Attributed Graphs (MAGs) are ubiquitous in real-world applications, encompassing extensive knowledge through multimodal attributes attached to nodes (e.g., texts and images) and topological structure representing node interactions. Despite its potential to advance diverse research fields like social networks and e-commerce, MAG representation learning (MAGRL) remains underexplored due to the lack of standardized datasets and evaluation frameworks. In this paper, we first propose MAGB, a comprehensive MAG benchmark dataset, featuring curated graphs from various domains with both textual and visual attributes. Based on MAGB dataset, we further systematically evaluate two mainstream MAGRL paradigms: GNN-as-Predictor, which integrates multimodal attributes via Graph Neural Networks (GNNs), and VLM-as-Predictor, which harnesses Vision Language Models (VLMs) for zero-shot reasoning. Extensive experiments on MAGB reveal following critical insights: (i) Modality significances fluctuate drastically with specific domain characteristics. (ii) Multimodal embeddings can elevate the performance ceiling of GNNs. However, intrinsic biases among modalities may impede effective training, particularly in low-data scenarios. (iii) VLMs are highly effective at generating multimodal embeddings that alleviate the imbalance between textual and visual attributes. These discoveries, which illuminate the synergy between multimodal attributes and graph topologies, contribute to reliable benchmarks, paving the way for future MAG research. The MAGB dataset and evaluation pipeline are publicly available at https://github.com/sktsherlock/MAGB.

In this paper, we present a new MTL framework that searches for structures optimized for multiple tasks with diverse graph topologies and shares features among tasks. We design a restricted DAG-based central network with read-in/read-out layers to build topologically diverse task-adaptive structures while limiting search space and time. We search for a single optimized network that serves as multiple task adaptive sub-networks using our three-stage training process. To make the network compact and discretized, we propose a flow-based reduction algorithm and a squeeze loss used in the training process. We evaluate our optimized network on various public MTL datasets and show ours achieves state-of-the-art performance. An extensive ablation study experimentally validates the effectiveness of the sub-module and schemes in our framework.

We consider the dictionary-based ROM-net (Reduced Order Model) framework [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced modeling and Simulation in Engineering Sciences 7 (16), 2020] and summarize the underlying methodologies and their recent improvements. The main contribution of this work is the application of the complete workflow to a real-life industrial model of an elastoviscoplastic high-pressure turbine blade subjected to thermal, centrifugal and pressure loadings, for the quantification of the uncertainty on dual quantities (such as the accumulated plastic strain and the stress tensor), generated by the uncertainty on the temperature loading field. The dictionary-based ROM-net computes predictions of dual quantities of interest for 1008 Monte Carlo draws of the temperature loading field in 2 hours and 48 minutes, which corresponds to a speedup greater than 600 with respect to a reference parallel solver using domain decomposition, with a relative error in the order of 2%. Another contribution of this work consists in the derivation of a meta-model to reconstruct the dual quantities of interest over the complete mesh from their values on the reduced integration points.

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest G, the exponential map may not be surjective. Further limitations are encountered when G is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups G = GL^{+}(n, R) and G = SL(n, R), as well as their representation as affine transformations R^{n} rtimes G. Invariant integration as well as a global parametrization is realized by decomposing the `larger` groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

Augmenting large language models (LLMs) with external tools has emerged as a promising approach to solving complex problems. However, traditional methods, which finetune LLMs with tool demonstration data, can be both costly and restricted to a predefined set of tools. Recent in-context learning paradigm alleviates these issues, but the limited context length only allows for a few shots of demonstrations, leading to suboptimal understandings of the tools. Moreover, when there are numerous tools to choose from, in-context learning could completely fail to work. In this paper, we propose an alternative approach, ToolkenGPT, which combines the benefits of both sides. Our approach represents each tool as a token (toolken) and learns an embedding for it, enabling tool calls in the same way as generating a regular word token. Once a toolken is triggered, the LLM is prompted to complete arguments for the tool to execute. ToolkenGPT offers the flexibility to plug in an arbitrary number of tools by expanding the set of toolkens on the fly. In addition, it improves tool use by allowing extensive demonstration data for learning the toolken embeddings. In diverse domains, including numerical reasoning, knowledge-based question answering, and embodied plan generation, our approach effectively augments LLMs with tools and substantially outperforms various latest baselines. ToolkenGPT demonstrates the promising ability to use relevant tools from a large tool set in complex scenarios.

Building effective dense retrieval systems remains difficult when relevance supervision is not available. Recent work has looked to overcome this challenge by using a Large Language Model (LLM) to generate hypothetical documents that can be used to find the closest real document. However, this approach relies solely on the LLM to have domain-specific knowledge relevant to the query, which may not be practical. Furthermore, generating hypothetical documents can be inefficient as it requires the LLM to generate a large number of tokens for each query. To address these challenges, we introduce Real Document Embeddings from Relevance Feedback (ReDE-RF). Inspired by relevance feedback, ReDE-RF proposes to re-frame hypothetical document generation as a relevance estimation task, using an LLM to select which documents should be used for nearest neighbor search. Through this re-framing, the LLM no longer needs domain-specific knowledge but only needs to judge what is relevant. Additionally, relevance estimation only requires the LLM to output a single token, thereby improving search latency. Our experiments show that ReDE-RF consistently surpasses state-of-the-art zero-shot dense retrieval methods across a wide range of low-resource retrieval datasets while also making significant improvements in latency per-query.

Large Language Models (LLMs) currently struggle with tool invocation and chaining, as they often hallucinate or miss essential steps in a sequence. We propose RE-GAINS and EnChAnT, two novel frameworks that empower LLMs to tackle complex user queries by making API calls to external tools based on tool descriptions and argument lists. Tools are chained based on the expected output, without receiving the actual results from each individual call. EnChAnT, an open-source solution, leverages an LLM format enforcer, OpenChat 3.5 (an LLM), and ToolBench's API Retriever. RE-GAINS utilizes OpenAI models and embeddings with a specialized prompt based on the Reasoning via Planning (RAP) framework. Both frameworks are low cost (0.01\$ per query). Our key contribution is enabling LLMs for tool invocation and chaining using modifiable, externally described tools.

Conditional graphic layout generation, which automatically maps user constraints to high-quality layouts, has attracted widespread attention today. Although recent works have achieved promising performance, the lack of versatility and data efficiency hinders their practical applications. In this work, we propose LayoutPrompter, which leverages large language models (LLMs) to address the above problems through in-context learning. LayoutPrompter is made up of three key components, namely input-output serialization, dynamic exemplar selection and layout ranking. Specifically, the input-output serialization component meticulously designs the input and output formats for each layout generation task. Dynamic exemplar selection is responsible for selecting the most helpful prompting exemplars for a given input. And a layout ranker is used to pick the highest quality layout from multiple outputs of LLMs. We conduct experiments on all existing layout generation tasks using four public datasets. Despite the simplicity of our approach, experimental results show that LayoutPrompter can compete with or even outperform state-of-the-art approaches on these tasks without any model training or fine-tuning. This demonstrates the effectiveness of this versatile and training-free approach. In addition, the ablation studies show that LayoutPrompter is significantly superior to the training-based baseline in a low-data regime, further indicating the data efficiency of LayoutPrompter. Our project is available at https://github.com/microsoft/LayoutGeneration/tree/main/LayoutPrompter.

Memory-based Dynamic Graph Neural Networks (MDGNNs) are a family of dynamic graph neural networks that leverage a memory module to extract, distill, and memorize long-term temporal dependencies, leading to superior performance compared to memory-less counterparts. However, training MDGNNs faces the challenge of handling entangled temporal and structural dependencies, requiring sequential and chronological processing of data sequences to capture accurate temporal patterns. During the batch training, the temporal data points within the same batch will be processed in parallel, while their temporal dependencies are neglected. This issue is referred to as temporal discontinuity and restricts the effective temporal batch size, limiting data parallelism and reducing MDGNNs' flexibility in industrial applications. This paper studies the efficient training of MDGNNs at scale, focusing on the temporal discontinuity in training MDGNNs with large temporal batch sizes. We first conduct a theoretical study on the impact of temporal batch size on the convergence of MDGNN training. Based on the analysis, we propose PRES, an iterative prediction-correction scheme combined with a memory coherence learning objective to mitigate the effect of temporal discontinuity, enabling MDGNNs to be trained with significantly larger temporal batches without sacrificing generalization performance. Experimental results demonstrate that our approach enables up to a 4x larger temporal batch (3.4x speed-up) during MDGNN training.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

We propose a Monte Carlo sampler from the reverse diffusion process. Unlike the practice of diffusion models, where the intermediary updates -- the score functions -- are learned with a neural network, we transform the score matching problem into a mean estimation one. By estimating the means of the regularized posterior distributions, we derive a novel Monte Carlo sampling algorithm called reverse diffusion Monte Carlo (rdMC), which is distinct from the Markov chain Monte Carlo (MCMC) methods. We determine the sample size from the error tolerance and the properties of the posterior distribution to yield an algorithm that can approximately sample the target distribution with any desired accuracy. Additionally, we demonstrate and prove under suitable conditions that sampling with rdMC can be significantly faster than that with MCMC. For multi-modal target distributions such as those in Gaussian mixture models, rdMC greatly improves over the Langevin-style MCMC sampling methods both theoretically and in practice. The proposed rdMC method offers a new perspective and solution beyond classical MCMC algorithms for the challenging complex distributions.

Vector search has emerged as the foundation for large-scale information retrieval and machine learning systems, with search engines like Google and Bing processing tens of thousands of queries per second on petabyte-scale document datasets by evaluating vector similarities between encoded query texts and web documents. As performance demands for vector search systems surge, accelerated hardware offers a promising solution in the post-Moore's Law era. We introduce FANNS, an end-to-end and scalable vector search framework on FPGAs. Given a user-provided recall requirement on a dataset and a hardware resource budget, FANNS automatically co-designs hardware and algorithm, subsequently generating the corresponding accelerator. The framework also supports scale-out by incorporating a hardware TCP/IP stack in the accelerator. FANNS attains up to 23.0times and 37.2times speedup compared to FPGA and CPU baselines, respectively, and demonstrates superior scalability to GPUs, achieving 5.5times and 7.6times speedup in median and 95th percentile (P95) latency within an eight-accelerator configuration. The remarkable performance of FANNS lays a robust groundwork for future FPGA integration in data centers and AI supercomputers.

In the burgeoning field of natural language processing, Neural Topic Models (NTMs) and Large Language Models (LLMs) have emerged as areas of significant research interest. Despite this, NTMs primarily utilize contextual embeddings from LLMs, which are not optimal for clustering or capable for topic generation. Our study addresses this gap by introducing a novel framework named Diffusion-Enhanced Topic Modeling using Encoder-Decoder-based LLMs (DeTiME). DeTiME leverages ncoder-Decoder-based LLMs to produce highly clusterable embeddings that could generate topics that exhibit both superior clusterability and enhanced semantic coherence compared to existing methods. Additionally, by exploiting the power of diffusion, our framework also provides the capability to generate content relevant to the identified topics. This dual functionality allows users to efficiently produce highly clustered topics and related content simultaneously. DeTiME's potential extends to generating clustered embeddings as well. Notably, our proposed framework proves to be efficient to train and exhibits high adaptability, demonstrating its potential for a wide array of applications.

Proving mathematical theorems using computer-verifiable formal languages like Lean significantly impacts mathematical reasoning. One approach to formal theorem proving involves generating complete proofs using Large Language Models (LLMs) based on Natural Language (NL) proofs. Similar methods have shown promising results in code generation. However, most modern LLMs exhibit suboptimal performance due to the scarcity of aligned NL and Formal Language (FL) theorem-proving data. This scarcity results in a paucity of methodologies for training LLMs and techniques to fully utilize their capabilities in composing formal proofs. To address the challenges, this paper proposes **TheoremLlama**, an end-to-end framework to train a general-purpose LLM to become a Lean4 expert. This framework encompasses NL-FL aligned dataset generation methods, training approaches for the LLM formal theorem prover, and techniques for LLM Lean4 proof writing. Using the dataset generation method, we provide *Open Bootstrapped Theorems* (OBT), an NL-FL aligned and bootstrapped dataset. A key innovation in this framework is the NL-FL bootstrapping method, where NL proofs are integrated into Lean4 code for training datasets, leveraging the NL reasoning ability of LLMs for formal reasoning. The **TheoremLlama** framework achieves cumulative accuracies of 36.48% and 33.61% on MiniF2F-Valid and Test datasets respectively, surpassing the GPT-4 baseline of 22.95% and 25.41%. We have also open-sourced our model checkpoints and generated dataset, and will soon make all the code publicly available.

Model evolution and constant availability of data are two common phenomena in large-scale real-world machine learning applications, e.g. ads and recommendation systems. To adapt, the real-world system typically retrain with all available data and online learn with recently available data to update the models periodically with the goal of better serving performance. In this paper, we propose a novel framework, named Confidence Ranking, which designs the optimization objective as a ranking function with two different models. Our confidence ranking loss allows direct optimization of the logits output for different convex surrogate functions of metrics, e.g. AUC and Accuracy depending on the target task and dataset. Armed with our proposed methods, our experiments show that the introduction of confidence ranking loss can outperform all baselines on the CTR prediction tasks of public and industrial datasets. This framework has been deployed in the advertisement system of JD.com to serve the main traffic in the fine-rank stage.

Knowledge Graphs (KG) are of vital importance for multiple applications on the web, including information retrieval, recommender systems, and metadata annotation. Regardless of whether they are built manually by domain experts or with automatic pipelines, KGs are often incomplete. Recent work has begun to explore the use of textual descriptions available in knowledge graphs to learn vector representations of entities in order to preform link prediction. However, the extent to which these representations learned for link prediction generalize to other tasks is unclear. This is important given the cost of learning such representations. Ideally, we would prefer representations that do not need to be trained again when transferring to a different task, while retaining reasonable performance. In this work, we propose a holistic evaluation protocol for entity representations learned via a link prediction objective. We consider the inductive link prediction and entity classification tasks, which involve entities not seen during training. We also consider an information retrieval task for entity-oriented search. We evaluate an architecture based on a pretrained language model, that exhibits strong generalization to entities not observed during training, and outperforms related state-of-the-art methods (22% MRR improvement in link prediction on average). We further provide evidence that the learned representations transfer well to other tasks without fine-tuning. In the entity classification task we obtain an average improvement of 16% in accuracy compared with baselines that also employ pre-trained models. In the information retrieval task, we obtain significant improvements of up to 8.8% in NDCG@10 for natural language queries. We thus show that the learned representations are not limited KG-specific tasks, and have greater generalization properties than evaluated in previous work.

A coreset is a tiny weighted subset of an input set, that closely resembles the loss function, with respect to a certain set of queries. Coresets became prevalent in machine learning as they have shown to be advantageous for many applications. While coreset research is an active research area, unfortunately, coresets are constructed in a problem-dependent manner, where for each problem, a new coreset construction algorithm is usually suggested, a process that may take time or may be hard for new researchers in the field. Even the generic frameworks require additional (problem-dependent) computations or proofs to be done by the user. Besides, many problems do not have (provable) small coresets, limiting their applicability. To this end, we suggest an automatic practical framework for constructing coresets, which requires (only) the input data and the desired cost function from the user, without the need for any other task-related computation to be done by the user. To do so, we reduce the problem of approximating a loss function to an instance of vector summation approximation, where the vectors we aim to sum are loss vectors of a specific subset of the queries, such that we aim to approximate the image of the function on this subset. We show that while this set is limited, the coreset is quite general. An extensive experimental study on various machine learning applications is also conducted. Finally, we provide a ``plug and play" style implementation, proposing a user-friendly system that can be easily used to apply coresets for many problems. Full open source code can be found at https://github.com/alaamaalouf/AutoCoreset{https://github.com/alaamaalouf/AutoCoreset}. We believe that these contributions enable future research and easier use and applications of coresets.

Parameter generation has struggled to scale up for a long time, significantly limiting its range of applications. In this study, we introduce Recurrent diffusion for large-scale Parameter Generation, called RPG. We first divide the trained parameters into non-overlapping parts, after which a recurrent model is proposed to learn their relationships. The recurrent model's outputs, as conditions, are then fed into a diffusion model to generate the neural network parameters. Using only a single GPU, recurrent diffusion enables us to generate popular vision and language models such as ConvNeXt-L and LoRA parameters of LLaMA-7B. Meanwhile, across various architectures and tasks, the generated parameters consistently perform comparable results over trained networks. Notably, our approach also shows the potential to generate models for handling unseen tasks, which largely increases the practicality of parameter generation. Our code is available https://github.com/NUS-HPC-AI-Lab/Recurrent-Parameter-Generation{here}.

In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

In this dissertation we report results of our research on dense distributed representations of text data. We propose two novel neural models for learning such representations. The first model learns representations at the document level, while the second model learns word-level representations. For document-level representations we propose Binary Paragraph Vector: a neural network models for learning binary representations of text documents, which can be used for fast document retrieval. We provide a thorough evaluation of these models and demonstrate that they outperform the seminal method in the field in the information retrieval task. We also report strong results in transfer learning settings, where our models are trained on a generic text corpus and then used to infer codes for documents from a domain-specific dataset. In contrast to previously proposed approaches, Binary Paragraph Vector models learn embeddings directly from raw text data. For word-level representations we propose Disambiguated Skip-gram: a neural network model for learning multi-sense word embeddings. Representations learned by this model can be used in downstream tasks, like part-of-speech tagging or identification of semantic relations. In the word sense induction task Disambiguated Skip-gram outperforms state-of-the-art models on three out of four benchmarks datasets. Our model has an elegant probabilistic interpretation. Furthermore, unlike previous models of this kind, it is differentiable with respect to all its parameters and can be trained with backpropagation. In addition to quantitative results, we present qualitative evaluation of Disambiguated Skip-gram, including two-dimensional visualisations of selected word-sense embeddings.

Entity resolution (record linkage, microclustering) systems are notoriously difficult to evaluate. Looking for a needle in a haystack, traditional evaluation methods use sophisticated, application-specific sampling schemes to find matching pairs of records among an immense number of non-matches. We propose an alternative that facilitates the creation of representative, reusable benchmark data sets without necessitating complex sampling schemes. These benchmark data sets can then be used for model training and a variety of evaluation tasks. Specifically, we propose an entity-centric data labeling methodology that integrates with a unified framework for monitoring summary statistics, estimating key performance metrics such as cluster and pairwise precision and recall, and analyzing root causes for errors. We validate the framework in an application to inventor name disambiguation and through simulation studies. Software: https://github.com/OlivierBinette/er-evaluation/

The temperature parameter plays a profound role during training and/or inference with large foundation models (LFMs) such as large language models (LLMs) and CLIP models. Particularly, it adjusts the logits in the softmax function in LLMs, which is crucial for next token generation, and it scales the similarities in the contrastive loss for training CLIP models. A significant question remains: Is it viable to learn a neural network to predict a personalized temperature of any input data for enhancing LFMs"? In this paper, we present a principled framework for learning a small yet generalizable temperature prediction network (TempNet) to improve LFMs. Our solution is composed of a novel learning framework with a robust loss underpinned by constrained distributionally robust optimization (DRO), and a properly designed TempNet with theoretical inspiration. TempNet can be trained together with a large foundation model from scratch or learned separately given a pretrained foundation model. It is not only useful for predicting personalized temperature to promote the training of LFMs but also generalizable and transferable to new tasks. Our experiments on LLMs and CLIP models demonstrate that TempNet greatly improves the performance of existing solutions or models, e.g. Table 1. The code to reproduce the experimental results in this paper can be found at https://github.com/zhqiu/TempNet.

Over the past three decades, numerous controllers have been developed to regulate complex chemical processes, but they have certain limitations. Traditional PI/PID controllers often require customized tuning for various set-point scenarios. On the other hand, MPC frameworks involve resource-intensive steps, and the utilization of black-box machine learning (ML) models can lead to issues such as local minima and infeasibility. Thus, there is a need for an alternative controller paradigm that combines the simplicity of a PI controller with the grade-to-grade (G2G) transferability of an MPC approach. To this end, we developed a novel LSTM controller (LSTMc) as a model-free data-driven controller framework. The LSTMc considers an augmented input tensor that incorporates information on state evolution and error dynamics for the current and previous W time steps, to predict the manipulated input at the next step (u_{t+1}). To demonstrate LSTMc, batch crystallization of dextrose was taken as a representative case study. The desired output for set-point tracking was the mean crystal size (L), with the manipulated input being the jacket temperature (T_j). Extensive training data, encompassing 7000+ different operating conditions, was compiled to ensure comprehensive training of LSTMc across a wide state space region. For comparison, we also designed a PI controller and an LSTM-MPC for different set-point tracking cases. The results consistently showed that LSTMc achieved the lowest set-point deviation (<2\%), three times lower than the MPC. Remarkably, LSTMc maintained this superior performance across all set points, even when sensor measurements contained noise levels of 10\% to 15\%. In summary, by effectively leveraging process data and utilizing sequential ML models, LSTMc offers a superior controller design approach.

Outfit generation is a challenging task in the field of fashion technology, in which the aim is to create a collocated set of fashion items that complement a given set of items. Previous studies in this area have been limited to generating a unique set of fashion items based on a given set of items, without providing additional options to users. This lack of a diverse range of choices necessitates the development of a more versatile framework. However, when the task of generating collocated and diversified outfits is approached with multimodal image-to-image translation methods, it poses a challenging problem in terms of non-aligned image translation, which is hard to address with existing methods. In this research, we present FCBoost-Net, a new framework for outfit generation that leverages the power of pre-trained generative models to produce multiple collocated and diversified outfits. Initially, FCBoost-Net randomly synthesizes multiple sets of fashion items, and the compatibility of the synthesized sets is then improved in several rounds using a novel fashion compatibility booster. This approach was inspired by boosting algorithms and allows the performance to be gradually improved in multiple steps. Empirical evidence indicates that the proposed strategy can improve the fashion compatibility of randomly synthesized fashion items as well as maintain their diversity. Extensive experiments confirm the effectiveness of our proposed framework with respect to visual authenticity, diversity, and fashion compatibility.

Bayesian Optimization (BO) is a foundational strategy in the field of engineering design optimization for efficiently handling black-box functions with many constraints and expensive evaluations. This paper introduces a fast and accurate BO framework that leverages Pre-trained Transformers for Bayesian Optimization (PFN4sBO) to address constrained optimization problems in engineering. Unlike traditional BO methods that rely heavily on Gaussian Processes (GPs), our approach utilizes Prior-data Fitted Networks (PFNs), a type of pre-trained transformer, to infer constraints and optimal solutions without requiring any iterative retraining. We demonstrate the effectiveness of PFN-based BO through a comprehensive benchmark consisting of fifteen test problems, encompassing synthetic, structural, and engineering design challenges. Our findings reveal that PFN-based BO significantly outperforms Constrained Expected Improvement and Penalty-based GP methods by an order of magnitude in speed while also outperforming them in accuracy in identifying feasible, optimal solutions. This work showcases the potential of integrating machine learning with optimization techniques in solving complex engineering challenges, heralding a significant leap forward for optimization methodologies, opening up the path to using PFN-based BO to solve other challenging problems, such as enabling user-guided interactive BO, adaptive experiment design, or multi-objective design optimization. Additionally, we establish a benchmark for evaluating BO algorithms in engineering design, offering a robust platform for future research and development in the field. This benchmark framework for evaluating new BO algorithms in engineering design will be published at https://github.com/rosenyu304/BOEngineeringBenchmark.

One-shot neural architecture search (NAS) substantially improves the search efficiency by training one supernet to estimate the performance of every possible child architecture (i.e., subnet). However, the inconsistency of characteristics among subnets incurs serious interference in the optimization, resulting in poor performance ranking correlation of subnets. Subsequent explorations decompose supernet weights via a particular criterion, e.g., gradient matching, to reduce the interference; yet they suffer from huge computational cost and low space separability. In this work, we propose a lightweight and effective local intrinsic dimension (LID)-based method NAS-LID. NAS-LID evaluates the geometrical properties of architectures by calculating the low-cost LID features layer-by-layer, and the similarity characterized by LID enjoys better separability compared with gradients, which thus effectively reduces the interference among subnets. Extensive experiments on NASBench-201 indicate that NAS-LID achieves superior performance with better efficiency. Specifically, compared to the gradient-driven method, NAS-LID can save up to 86% of GPU memory overhead when searching on NASBench-201. We also demonstrate the effectiveness of NAS-LID on ProxylessNAS and OFA spaces. Source code: https://github.com/marsggbo/NAS-LID.

We propose a novel Chain Guided Retriever-reader ({\tt CGR}) framework to model the reasoning chain for multi-hop Science Question Answering. Our framework is capable of performing explainable reasoning without the need of any corpus-specific annotations, such as the ground-truth reasoning chain, or human-annotated entity mentions. Specifically, we first generate reasoning chains from a semantic graph constructed by Abstract Meaning Representation of retrieved evidence facts. A Chain-aware loss, concerning both local and global chain information, is also designed to enable the generated chains to serve as distant supervision signals for training the retriever, where reinforcement learning is also adopted to maximize the utility of the reasoning chains. Our framework allows the retriever to capture step-by-step clues of the entire reasoning process, which is not only shown to be effective on two challenging multi-hop Science QA tasks, namely OpenBookQA and ARC-Challenge, but also favors explainability.

Contrastive learning has gained widespread adoption for retrieval tasks due to its minimal requirement for manual annotations. However, popular contrastive frameworks typically learn from binary relevance, making them ineffective at incorporating direct fine-grained rankings. In this paper, we curate a large-scale dataset featuring detailed relevance scores for each query-document pair to facilitate future research and evaluation. Subsequently, we propose Generalized Contrastive Learning for Multi-Modal Retrieval and Ranking (GCL), which is designed to learn from fine-grained rankings beyond binary relevance scores. Our results show that GCL achieves a 94.5% increase in NDCG@10 for in-domain and 26.3 to 48.8% increases for cold-start evaluations, all relative to the CLIP baseline and involving ground truth rankings.