Daily Papers

We introduce a novel state-space architecture for diffusion models, effectively harnessing spatial and frequency information to enhance the inductive bias towards local features in input images for image generation tasks. While state-space networks, including Mamba, a revolutionary advancement in recurrent neural networks, typically scan input sequences from left to right, they face difficulties in designing effective scanning strategies, especially in the processing of image data. Our method demonstrates that integrating wavelet transformation into Mamba enhances the local structure awareness of visual inputs and better captures long-range relations of frequencies by disentangling them into wavelet subbands, representing both low- and high-frequency components. These wavelet-based outputs are then processed and seamlessly fused with the original Mamba outputs through a cross-attention fusion layer, combining both spatial and frequency information to optimize the order awareness of state-space models which is essential for the details and overall quality of image generation. Besides, we introduce a globally-shared transformer to supercharge the performance of Mamba, harnessing its exceptional power to capture global relationships. Through extensive experiments on standard benchmarks, our method demonstrates superior results compared to DiT and DIFFUSSM, achieving faster training convergence and delivering high-quality outputs. The codes and pretrained models are released at https://github.com/VinAIResearch/DiMSUM.git.

Softmax attention is the principle backbone of foundation models for various artificial intelligence applications, yet its quadratic complexity in sequence length can limit its inference throughput in long-context settings. To address this challenge, alternative architectures such as linear attention, State Space Models (SSMs), and Recurrent Neural Networks (RNNs) have been considered as more efficient alternatives. While connections between these approaches exist, such models are commonly developed in isolation and there is a lack of theoretical understanding of the shared principles underpinning these architectures and their subtle differences, greatly influencing performance and scalability. In this paper, we introduce the Dynamical Systems Framework (DSF), which allows a principled investigation of all these architectures in a common representation. Our framework facilitates rigorous comparisons, providing new insights on the distinctive characteristics of each model class. For instance, we compare linear attention and selective SSMs, detailing their differences and conditions under which both are equivalent. We also provide principled comparisons between softmax attention and other model classes, discussing the theoretical conditions under which softmax attention can be approximated. Additionally, we substantiate these new insights with empirical validations and mathematical arguments. This shows the DSF's potential to guide the systematic development of future more efficient and scalable foundation models.

Convolutional Neural Networks (CNNs) and Vision Transformers (ViTs) stand as the two most popular foundation models for visual representation learning. While CNNs exhibit remarkable scalability with linear complexity w.r.t. image resolution, ViTs surpass them in fitting capabilities despite contending with quadratic complexity. A closer inspection reveals that ViTs achieve superior visual modeling performance through the incorporation of global receptive fields and dynamic weights. This observation motivates us to propose a novel architecture that inherits these components while enhancing computational efficiency. To this end, we draw inspiration from the recently introduced state space model and propose the Visual State Space Model (VMamba), which achieves linear complexity without sacrificing global receptive fields. To address the encountered direction-sensitive issue, we introduce the Cross-Scan Module (CSM) to traverse the spatial domain and convert any non-causal visual image into order patch sequences. Extensive experimental results substantiate that VMamba not only demonstrates promising capabilities across various visual perception tasks, but also exhibits more pronounced advantages over established benchmarks as the image resolution increases. Source code has been available at https://github.com/MzeroMiko/VMamba.

Sequence modeling is a crucial area across various domains, including Natural Language Processing (NLP), speech recognition, time series forecasting, music generation, and bioinformatics. Recurrent Neural Networks (RNNs) and Long Short Term Memory Networks (LSTMs) have historically dominated sequence modeling tasks like Machine Translation, Named Entity Recognition (NER), etc. However, the advancement of transformers has led to a shift in this paradigm, given their superior performance. Yet, transformers suffer from O(N^2) attention complexity and challenges in handling inductive bias. Several variations have been proposed to address these issues which use spectral networks or convolutions and have performed well on a range of tasks. However, they still have difficulty in dealing with long sequences. State Space Models(SSMs) have emerged as promising alternatives for sequence modeling paradigms in this context, especially with the advent of S4 and its variants, such as S4nd, Hippo, Hyena, Diagnol State Spaces (DSS), Gated State Spaces (GSS), Linear Recurrent Unit (LRU), Liquid-S4, Mamba, etc. In this survey, we categorize the foundational SSMs based on three paradigms namely, Gating architectures, Structural architectures, and Recurrent architectures. This survey also highlights diverse applications of SSMs across domains such as vision, video, audio, speech, language (especially long sequence modeling), medical (including genomics), chemical (like drug design), recommendation systems, and time series analysis, including tabular data. Moreover, we consolidate the performance of SSMs on benchmark datasets like Long Range Arena (LRA), WikiText, Glue, Pile, ImageNet, Kinetics-400, sstv2, as well as video datasets such as Breakfast, COIN, LVU, and various time series datasets. The project page for Mamba-360 work is available on this webpage.https://github.com/badripatro/mamba360.

Addressing the dual challenges of local redundancy and global dependencies in video understanding, this work innovatively adapts the Mamba to the video domain. The proposed VideoMamba overcomes the limitations of existing 3D convolution neural networks and video transformers. Its linear-complexity operator enables efficient long-term modeling, which is crucial for high-resolution long video understanding. Extensive evaluations reveal VideoMamba's four core abilities: (1) Scalability in the visual domain without extensive dataset pretraining, thanks to a novel self-distillation technique; (2) Sensitivity for recognizing short-term actions even with fine-grained motion differences; (3) Superiority in long-term video understanding, showcasing significant advancements over traditional feature-based models; and (4) Compatibility with other modalities, demonstrating robustness in multi-modal contexts. Through these distinct advantages, VideoMamba sets a new benchmark for video understanding, offering a scalable and efficient solution for comprehensive video understanding. All the code and models are available at https://github.com/OpenGVLab/VideoMamba.

Graph Neural Networks (GNNs) have shown promising potential in graph representation learning. The majority of GNNs define a local message-passing mechanism, propagating information over the graph by stacking multiple layers. These methods, however, are known to suffer from two major limitations: over-squashing and poor capturing of long-range dependencies. Recently, Graph Transformers (GTs) emerged as a powerful alternative to Message-Passing Neural Networks (MPNNs). GTs, however, have quadratic computational cost, lack inductive biases on graph structures, and rely on complex Positional/Structural Encodings (SE/PE). In this paper, we show that while Transformers, complex message-passing, and SE/PE are sufficient for good performance in practice, neither is necessary. Motivated by the recent success of State Space Models (SSMs), such as Mamba, we present Graph Mamba Networks (GMNs), a general framework for a new class of GNNs based on selective SSMs. We discuss and categorize the new challenges when adopting SSMs to graph-structured data, and present four required and one optional steps to design GMNs, where we choose (1) Neighborhood Tokenization, (2) Token Ordering, (3) Architecture of Bidirectional Selective SSM Encoder, (4) Local Encoding, and dispensable (5) PE and SE. We further provide theoretical justification for the power of GMNs. Experiments demonstrate that despite much less computational cost, GMNs attain an outstanding performance in long-range, small-scale, large-scale, and heterophilic benchmark datasets.

Effectively modeling long spatiotemporal sequences is challenging due to the need to model complex spatial correlations and long-range temporal dependencies simultaneously. ConvLSTMs attempt to address this by updating tensor-valued states with recurrent neural networks, but their sequential computation makes them slow to train. In contrast, Transformers can process an entire spatiotemporal sequence, compressed into tokens, in parallel. However, the cost of attention scales quadratically in length, limiting their scalability to longer sequences. Here, we address the challenges of prior methods and introduce convolutional state space models (ConvSSM) that combine the tensor modeling ideas of ConvLSTM with the long sequence modeling approaches of state space methods such as S4 and S5. First, we demonstrate how parallel scans can be applied to convolutional recurrences to achieve subquadratic parallelization and fast autoregressive generation. We then establish an equivalence between the dynamics of ConvSSMs and SSMs, which motivates parameterization and initialization strategies for modeling long-range dependencies. The result is ConvS5, an efficient ConvSSM variant for long-range spatiotemporal modeling. ConvS5 significantly outperforms Transformers and ConvLSTM on a long horizon Moving-MNIST experiment while training 3X faster than ConvLSTM and generating samples 400X faster than Transformers. In addition, ConvS5 matches or exceeds the performance of state-of-the-art methods on challenging DMLab, Minecraft and Habitat prediction benchmarks and enables new directions for modeling long spatiotemporal sequences.

Convolutional neural networks (CNN) and Transformers have made impressive progress in the field of remote sensing change detection (CD). However, both architectures have inherent shortcomings: CNN are constrained by a limited receptive field that may hinder their ability to capture broader spatial contexts, while Transformers are computationally intensive, making them costly to train and deploy on large datasets. Recently, the Mamba architecture, based on state space models, has shown remarkable performance in a series of natural language processing tasks, which can effectively compensate for the shortcomings of the above two architectures. In this paper, we explore for the first time the potential of the Mamba architecture for remote sensing CD tasks. We tailor the corresponding frameworks, called MambaBCD, MambaSCD, and MambaBDA, for binary change detection (BCD), semantic change detection (SCD), and building damage assessment (BDA), respectively. All three frameworks adopt the cutting-edge Visual Mamba architecture as the encoder, which allows full learning of global spatial contextual information from the input images. For the change decoder, which is available in all three architectures, we propose three spatio-temporal relationship modeling mechanisms, which can be naturally combined with the Mamba architecture and fully utilize its attribute to achieve spatio-temporal interaction of multi-temporal features, thereby obtaining accurate change information. On five benchmark datasets, our proposed frameworks outperform current CNN- and Transformer-based approaches without using any complex training strategies or tricks, fully demonstrating the potential of the Mamba architecture in CD tasks. Further experiments show that our architecture is quite robust to degraded data. The source code will be available in https://github.com/ChenHongruixuan/MambaCD

Efficient state space models (SSMs), such as linear recurrent neural networks and linear attention variants, offer computational advantages over Transformers but struggle with tasks requiring long-range in-context retrieval-like text copying, associative recall, and question answering over long contexts. Previous efforts to address these challenges have focused on architectural modifications, often reintroducing computational inefficiencies. In this paper, we propose a novel training procedure, Birdie, that significantly enhances the in-context retrieval capabilities of SSMs without altering their architecture. Our approach combines bidirectional input processing with dynamic mixtures of specialized pre-training objectives, optimized via reinforcement learning. We introduce a new bidirectional SSM architecture that seamlessly transitions from bidirectional context processing to causal generation. Experimental evaluations demonstrate that Birdie markedly improves performance on retrieval-intensive tasks such as multi-number phone book lookup, long paragraph question-answering, and infilling. This narrows the performance gap with Transformers, while retaining computational efficiency. Our findings highlight the importance of training procedures in leveraging the fixed-state capacity of SSMs, offering a new direction to advance their capabilities. All code and pre-trained models are available at https://www.github.com/samblouir/birdie, with support for JAX and PyTorch.

Remote sensing image classification forms the foundation of various understanding tasks, serving a crucial function in remote sensing image interpretation. The recent advancements of Convolutional Neural Networks (CNNs) and Transformers have markedly enhanced classification accuracy. Nonetheless, remote sensing scene classification remains a significant challenge, especially given the complexity and diversity of remote sensing scenarios and the variability of spatiotemporal resolutions. The capacity for whole-image understanding can provide more precise semantic cues for scene discrimination. In this paper, we introduce RSMamba, a novel architecture for remote sensing image classification. RSMamba is based on the State Space Model (SSM) and incorporates an efficient, hardware-aware design known as the Mamba. It integrates the advantages of both a global receptive field and linear modeling complexity. To overcome the limitation of the vanilla Mamba, which can only model causal sequences and is not adaptable to two-dimensional image data, we propose a dynamic multi-path activation mechanism to augment Mamba's capacity to model non-causal data. Notably, RSMamba maintains the inherent modeling mechanism of the vanilla Mamba, yet exhibits superior performance across multiple remote sensing image classification datasets. This indicates that RSMamba holds significant potential to function as the backbone of future visual foundation models. The code will be available at https://github.com/KyanChen/RSMamba.

For the deployment of neural networks in resource-constrained environments, prior works have built lightweight architectures with convolution and attention for capturing local and global dependencies, respectively. Recently, the state space model has emerged as an effective global token interaction with its favorable linear computational cost in the number of tokens. Yet, efficient vision backbones built with SSM have been explored less. In this paper, we introduce Efficient Vision Mamba (EfficientViM), a novel architecture built on hidden state mixer-based state space duality (HSM-SSD) that efficiently captures global dependencies with further reduced computational cost. In the HSM-SSD layer, we redesign the previous SSD layer to enable the channel mixing operation within hidden states. Additionally, we propose multi-stage hidden state fusion to further reinforce the representation power of hidden states, and provide the design alleviating the bottleneck caused by the memory-bound operations. As a result, the EfficientViM family achieves a new state-of-the-art speed-accuracy trade-off on ImageNet-1k, offering up to a 0.7% performance improvement over the second-best model SHViT with faster speed. Further, we observe significant improvements in throughput and accuracy compared to prior works, when scaling images or employing distillation training. Code is available at https://github.com/mlvlab/EfficientViM.

Recent advancements in state space models, notably Mamba, have demonstrated significant progress in modeling long sequences for tasks like language understanding. Yet, their application in vision tasks has not markedly surpassed the performance of traditional Convolutional Neural Networks (CNNs) and Vision Transformers (ViTs). This paper posits that the key to enhancing Vision Mamba (ViM) lies in optimizing scan directions for sequence modeling. Traditional ViM approaches, which flatten spatial tokens, overlook the preservation of local 2D dependencies, thereby elongating the distance between adjacent tokens. We introduce a novel local scanning strategy that divides images into distinct windows, effectively capturing local dependencies while maintaining a global perspective. Additionally, acknowledging the varying preferences for scan patterns across different network layers, we propose a dynamic method to independently search for the optimal scan choices for each layer, substantially improving performance. Extensive experiments across both plain and hierarchical models underscore our approach's superiority in effectively capturing image representations. For example, our model significantly outperforms Vim-Ti by 3.1% on ImageNet with the same 1.5G FLOPs. Code is available at: https://github.com/hunto/LocalMamba.

State-space models (SSMs) have emerged as a potential alternative architecture for building large language models (LLMs) compared to the previously ubiquitous transformer architecture. One theoretical weakness of transformers is that they cannot express certain kinds of sequential computation and state tracking (Merrill and Sabharwal, 2023), which SSMs are explicitly designed to address via their close architectural similarity to recurrent neural networks (RNNs). But do SSMs truly have an advantage (over transformers) in expressive power for state tracking? Surprisingly, the answer is no. Our analysis reveals that the expressive power of SSMs is limited very similarly to transformers: SSMs cannot express computation outside the complexity class TC^0. In particular, this means they cannot solve simple state-tracking problems like permutation composition. It follows that SSMs are provably unable to accurately track chess moves with certain notation, evaluate code, or track entities in a long narrative. To supplement our formal analysis, we report experiments showing that Mamba-style SSMs indeed struggle with state tracking. Thus, despite its recurrent formulation, the "state" in an SSM is an illusion: SSMs have similar expressiveness limitations to non-recurrent models like transformers, which may fundamentally limit their ability to solve real-world state-tracking problems.

Sequence modeling plays a vital role across various domains, with recurrent neural networks being historically the predominant method of performing these tasks. However, the emergence of transformers has altered this paradigm due to their superior performance. Built upon these advances, transformers have conjoined CNNs as two leading foundational models for learning visual representations. However, transformers are hindered by the O(N^2) complexity of their attention mechanisms, while CNNs lack global receptive fields and dynamic weight allocation. State Space Models (SSMs), specifically the \textbf{Mamba} model with selection mechanisms and hardware-aware architecture, have garnered immense interest lately in sequential modeling and visual representation learning, challenging the dominance of transformers by providing infinite context lengths and offering substantial efficiency maintaining linear complexity in the input sequence. Capitalizing on the advances in computer vision, medical imaging has heralded a new epoch with Mamba models. Intending to help researchers navigate the surge, this survey seeks to offer an encyclopedic review of Mamba models in medical imaging. Specifically, we start with a comprehensive theoretical review forming the basis of SSMs, including Mamba architecture and its alternatives for sequence modeling paradigms in this context. Next, we offer a structured classification of Mamba models in the medical field and introduce a diverse categorization scheme based on their application, imaging modalities, and targeted organs. Finally, we summarize key challenges, discuss different future research directions of the SSMs in the medical domain, and propose several directions to fulfill the demands of this field. In addition, we have compiled the studies discussed in this paper along with their open-source implementations on our GitHub repository.

Recurrent neural networks (RNNs), temporal convolutions, and neural differential equations (NDEs) are popular families of deep learning models for time-series data, each with unique strengths and tradeoffs in modeling power and computational efficiency. We introduce a simple sequence model inspired by control systems that generalizes these approaches while addressing their shortcomings. The Linear State-Space Layer (LSSL) maps a sequence u mapsto y by simply simulating a linear continuous-time state-space representation x = Ax + Bu, y = Cx + Du. Theoretically, we show that LSSL models are closely related to the three aforementioned families of models and inherit their strengths. For example, they generalize convolutions to continuous-time, explain common RNN heuristics, and share features of NDEs such as time-scale adaptation. We then incorporate and generalize recent theory on continuous-time memorization to introduce a trainable subset of structured matrices A that endow LSSLs with long-range memory. Empirically, stacking LSSL layers into a simple deep neural network obtains state-of-the-art results across time series benchmarks for long dependencies in sequential image classification, real-world healthcare regression tasks, and speech. On a difficult speech classification task with length-16000 sequences, LSSL outperforms prior approaches by 24 accuracy points, and even outperforms baselines that use hand-crafted features on 100x shorter sequences.

Recent years have witnessed great progress in image restoration thanks to the advancements in modern deep neural networks e.g. Convolutional Neural Network and Transformer. However, existing restoration backbones are usually limited due to the inherent local reductive bias or quadratic computational complexity. Recently, Selective Structured State Space Model e.g., Mamba, has shown great potential for long-range dependencies modeling with linear complexity, but it is still under-explored in low-level computer vision. In this work, we introduce a simple but strong benchmark model, named MambaIR, for image restoration. In detail, we propose the Residual State Space Block as the core component, which employs convolution and channel attention to enhance the capabilities of the vanilla Mamba. In this way, our MambaIR takes advantage of local patch recurrence prior as well as channel interaction to produce restoration-specific feature representation. Extensive experiments demonstrate the superiority of our method, for example, MambaIR outperforms Transformer-based baseline SwinIR by up to 0.36dB, using similar computational cost but with a global receptive field. Code is available at https://github.com/csguoh/MambaIR.

Food classification is the foundation for developing food vision tasks and plays a key role in the burgeoning field of computational nutrition. Due to the complexity of food requiring fine-grained classification, recent academic research mainly modifies Convolutional Neural Networks (CNNs) and/or Vision Transformers (ViTs) to perform food category classification. However, to learn fine-grained features, the CNN backbone needs additional structural design, whereas ViT, containing the self-attention module, has increased computational complexity. In recent months, a new Sequence State Space (S4) model, through a Selection mechanism and computation with a Scan (S6), colloquially termed Mamba, has demonstrated superior performance and computation efficiency compared to the Transformer architecture. The VMamba model, which incorporates the Mamba mechanism into image tasks (such as classification), currently establishes the state-of-the-art (SOTA) on the ImageNet dataset. In this research, we introduce an academically underestimated food dataset CNFOOD-241, and pioneer the integration of a residual learning framework within the VMamba model to concurrently harness both global and local state features inherent in the original VMamba architectural design. The research results show that VMamba surpasses current SOTA models in fine-grained and food classification. The proposed Res-VMamba further improves the classification accuracy to 79.54\% without pretrained weight. Our findings elucidate that our proposed methodology establishes a new benchmark for SOTA performance in food recognition on the CNFOOD-241 dataset. The code can be obtained on GitHub: https://github.com/ChiShengChen/ResVMamba.

State space models (SSMs) have shown remarkable empirical performance on many long sequence modeling tasks, but a theoretical understanding of these models is still lacking. In this work, we study the learning dynamics of linear SSMs to understand how covariance structure in data, latent state size, and initialization affect the evolution of parameters throughout learning with gradient descent. We show that focusing on the learning dynamics in the frequency domain affords analytical solutions under mild assumptions, and we establish a link between one-dimensional SSMs and the dynamics of deep linear feed-forward networks. Finally, we analyze how latent state over-parameterization affects convergence time and describe future work in extending our results to the study of deep SSMs with nonlinear connections. This work is a step toward a theory of learning dynamics in deep state space models.

Recurrent Neural Networks (RNNs) offer fast inference on long sequences but are hard to optimize and slow to train. Deep state-space models (SSMs) have recently been shown to perform remarkably well on long sequence modeling tasks, and have the added benefits of fast parallelizable training and RNN-like fast inference. However, while SSMs are superficially similar to RNNs, there are important differences that make it unclear where their performance boost over RNNs comes from. In this paper, we show that careful design of deep RNNs using standard signal propagation arguments can recover the impressive performance of deep SSMs on long-range reasoning tasks, while also matching their training speed. To achieve this, we analyze and ablate a series of changes to standard RNNs including linearizing and diagonalizing the recurrence, using better parameterizations and initializations, and ensuring proper normalization of the forward pass. Our results provide new insights on the origins of the impressive performance of deep SSMs, while also introducing an RNN block called the Linear Recurrent Unit that matches both their performance on the Long Range Arena benchmark and their computational efficiency.

Despite the improved accuracy of deep neural networks, the discovery of adversarial examples has raised serious safety concerns. Most existing approaches for crafting adversarial examples necessitate some knowledge (architecture, parameters, etc.) of the network at hand. In this paper, we focus on image classifiers and propose a feature-guided black-box approach to test the safety of deep neural networks that requires no such knowledge. Our algorithm employs object detection techniques such as SIFT (Scale Invariant Feature Transform) to extract features from an image. These features are converted into a mutable saliency distribution, where high probability is assigned to pixels that affect the composition of the image with respect to the human visual system. We formulate the crafting of adversarial examples as a two-player turn-based stochastic game, where the first player's objective is to minimise the distance to an adversarial example by manipulating the features, and the second player can be cooperative, adversarial, or random. We show that, theoretically, the two-player game can con- verge to the optimal strategy, and that the optimal strategy represents a globally minimal adversarial image. For Lipschitz networks, we also identify conditions that provide safety guarantees that no adversarial examples exist. Using Monte Carlo tree search we gradually explore the game state space to search for adversarial examples. Our experiments show that, despite the black-box setting, manipulations guided by a perception-based saliency distribution are competitive with state-of-the-art methods that rely on white-box saliency matrices or sophisticated optimization procedures. Finally, we show how our method can be used to evaluate robustness of neural networks in safety-critical applications such as traffic sign recognition in self-driving cars.

State-space models (SSMs), such as Mamba Gu & Dao (2034), have been proposed as alternatives to Transformer networks in language modeling, by incorporating gating, convolutions, and input-dependent token selection to mitigate the quadratic cost of multi-head attention. Although SSMs exhibit competitive performance, their in-context learning (ICL) capabilities, a remarkable emergent property of modern language models that enables task execution without parameter optimization, remain underexplored compared to Transformers. In this study, we evaluate the ICL performance of SSMs, focusing on Mamba, against Transformer models across various tasks. Our results show that SSMs perform comparably to Transformers in standard regression ICL tasks, while outperforming them in tasks like sparse parity learning. However, SSMs fall short in tasks involving non-standard retrieval functionality. To address these limitations, we introduce a hybrid model, \variant, that combines Mamba with attention blocks, surpassing individual models in tasks where they struggle independently. Our findings suggest that hybrid architectures offer promising avenues for enhancing ICL in language models.

Traditional convolutional neural networks have a limited receptive field while transformer-based networks are mediocre in constructing long-term dependency from the perspective of computational complexity. Such the bottleneck poses a significant challenge when processing long video sequences in video analysis tasks. Very recently, the state space models (SSMs) with efficient hardware-aware designs, famous by Mamba, have exhibited impressive achievements in long sequence modeling, which facilitates the development of deep neural networks on many vision tasks. To better capture available cues in video frames, this paper presents a generic Video Vision Mamba-based framework for medical video object segmentation tasks, named Vivim. Our Vivim can effectively compress the long-term spatiotemporal representation into sequences at varying scales by our designed Temporal Mamba Block. Compared to existing video-level Transformer-based methods, our model maintains excellent segmentation results with better speed performance. Extensive experiments on the breast US dataset demonstrate the effectiveness and efficiency of our Vivim. The code for Vivim is available at: https://github.com/scott-yjyang/Vivim.

Differentiable particle filters are an emerging class of sequential Bayesian inference techniques that use neural networks to construct components in state space models. Existing approaches are mostly based on offline supervised training strategies. This leads to the delay of the model deployment and the obtained filters are susceptible to distribution shift of test-time data. In this paper, we propose an online learning framework for differentiable particle filters so that model parameters can be updated as data arrive. The technical constraint is that there is no known ground truth state information in the online inference setting. We address this by adopting an unsupervised loss to construct the online model updating procedure, which involves a sequence of filtering operations for online maximum likelihood-based parameter estimation. We empirically evaluate the effectiveness of the proposed method, and compare it with supervised learning methods in simulation settings including a multivariate linear Gaussian state-space model and a simulated object tracking experiment.

Convolutional Neural Networks (CNNs) and Vision Transformers (ViT) have been pivotal in biomedical image segmentation, yet their ability to manage long-range dependencies remains constrained by inherent locality and computational overhead. To overcome these challenges, in this technical report, we first propose xLSTM-UNet, a UNet structured deep learning neural network that leverages Vision-LSTM (xLSTM) as its backbone for medical image segmentation. xLSTM is a recently proposed as the successor of Long Short-Term Memory (LSTM) networks and have demonstrated superior performance compared to Transformers and State Space Models (SSMs) like Mamba in Neural Language Processing (NLP) and image classification (as demonstrated in Vision-LSTM, or ViL implementation). Here, xLSTM-UNet we designed extend the success in biomedical image segmentation domain. By integrating the local feature extraction strengths of convolutional layers with the long-range dependency capturing abilities of xLSTM, xLSTM-UNet offers a robust solution for comprehensive image analysis. We validate the efficacy of xLSTM-UNet through experiments. Our findings demonstrate that xLSTM-UNet consistently surpasses the performance of leading CNN-based, Transformer-based, and Mamba-based segmentation networks in multiple datasets in biomedical segmentation including organs in abdomen MRI, instruments in endoscopic images, and cells in microscopic images. With comprehensive experiments performed, this technical report highlights the potential of xLSTM-based architectures in advancing biomedical image analysis in both 2D and 3D. The code, models, and datasets are publicly available at http://tianrun-chen.github.io/xLSTM-UNet/{http://tianrun-chen.github.io/xLSTM-Unet/}

This report introduces PixelBytes Embedding, a novel approach for unified multimodal representation learning. Our method captures diverse inputs in a single, cohesive representation, enabling emergent properties for multimodal sequence generation, particularly for text and pixelated images. Inspired by state-of-the-art sequence models such as Image Transformers, PixelCNN, and Mamba-Bytes, PixelBytes aims to address the challenges of integrating different data types. We explore various model architectures, including Recurrent Neural Networks (RNNs), State Space Models (SSMs), and Attention-based models, focusing on bidirectional processing and our innovative PxBy embedding technique. Our experiments, conducted on a specialized PixelBytes Pok{\'e}mon dataset, demonstrate that bidirectional sequence models with PxBy embedding and convolutional layers can generate coherent multimodal sequences. This work contributes to the advancement of integrated AI models capable of understanding and generating multimodal data in a unified manner.

What is the relationship between model architecture and the ability to perform in-context learning? In this empirical study, we take the first steps toward answering this question. We evaluate twelve model architectures capable of causal language modeling across a suite of synthetic in-context learning tasks. These selected architectures represent a broad range of paradigms, including recurrent and convolution-based neural networks, transformers, state-space model inspired, and other emerging attention alternatives. We discover that all the considered architectures can perform in-context learning under a wider range of conditions than previously documented. Additionally, we observe stark differences in statistical efficiency and consistency by varying context length and task difficulty. We also measure each architecture's predisposition towards in-context learning when presented with alternative routes for task resolution. Finally, and somewhat surprisingly, we find that several attention alternatives are more robust in-context learners than transformers. Given that such approaches have constant-sized memory footprints at inference time, this result opens the possibility of scaling up in-context learning to accommodate vastly larger numbers of in-context examples.

This paper presents a simple yet effective approach to modeling space-time correspondences in the context of video object segmentation. Unlike most existing approaches, we establish correspondences directly between frames without re-encoding the mask features for every object, leading to a highly efficient and robust framework. With the correspondences, every node in the current query frame is inferred by aggregating features from the past in an associative fashion. We cast the aggregation process as a voting problem and find that the existing inner-product affinity leads to poor use of memory with a small (fixed) subset of memory nodes dominating the votes, regardless of the query. In light of this phenomenon, we propose using the negative squared Euclidean distance instead to compute the affinities. We validated that every memory node now has a chance to contribute, and experimentally showed that such diversified voting is beneficial to both memory efficiency and inference accuracy. The synergy of correspondence networks and diversified voting works exceedingly well, achieves new state-of-the-art results on both DAVIS and YouTubeVOS datasets while running significantly faster at 20+ FPS for multiple objects without bells and whistles.

This paper introduces Multi-Agent MDP Homomorphic Networks, a class of networks that allows distributed execution using only local information, yet is able to share experience between global symmetries in the joint state-action space of cooperative multi-agent systems. In cooperative multi-agent systems, complex symmetries arise between different configurations of the agents and their local observations. For example, consider a group of agents navigating: rotating the state globally results in a permutation of the optimal joint policy. Existing work on symmetries in single agent reinforcement learning can only be generalized to the fully centralized setting, because such approaches rely on the global symmetry in the full state-action spaces, and these can result in correspondences across agents. To encode such symmetries while still allowing distributed execution we propose a factorization that decomposes global symmetries into local transformations. Our proposed factorization allows for distributing the computation that enforces global symmetries over local agents and local interactions. We introduce a multi-agent equivariant policy network based on this factorization. We show empirically on symmetric multi-agent problems that globally symmetric distributable policies improve data efficiency compared to non-equivariant baselines.

Polygonal meshes are ubiquitous, but have only played a relatively minor role in the deep learning revolution. State-of-the-art neural generative models for 3D shapes learn implicit functions and generate meshes via expensive iso-surfacing. We overcome these challenges by employing a classical spatial data structure from computer graphics, Binary Space Partitioning (BSP), to facilitate 3D learning. The core operation of BSP involves recursive subdivision of 3D space to obtain convex sets. By exploiting this property, we devise BSP-Net, a network that learns to represent a 3D shape via convex decomposition without supervision. The network is trained to reconstruct a shape using a set of convexes obtained from a BSP-tree built over a set of planes, where the planes and convexes are both defined by learned network weights. BSP-Net directly outputs polygonal meshes from the inferred convexes. The generated meshes are watertight, compact (i.e., low-poly), and well suited to represent sharp geometry. We show that the reconstruction quality by BSP-Net is competitive with those from state-of-the-art methods while using much fewer primitives. We also explore variations to BSP-Net including using a more generic decoder for reconstruction, more general primitives than planes, as well as training a generative model with variational auto-encoders. Code is available at https://github.com/czq142857/BSP-NET-original.

This paper tackles the problem of semi-supervised video object segmentation on resource-constrained devices, such as mobile phones. We formulate this problem as a distillation task, whereby we demonstrate that small space-time-memory networks with finite memory can achieve competitive results with state of the art, but at a fraction of the computational cost (32 milliseconds per frame on a Samsung Galaxy S22). Specifically, we provide a theoretically grounded framework that unifies knowledge distillation with supervised contrastive representation learning. These models are able to jointly benefit from both pixel-wise contrastive learning and distillation from a pre-trained teacher. We validate this loss by achieving competitive J&F to state of the art on both the standard DAVIS and YouTube benchmarks, despite running up to 5x faster, and with 32x fewer parameters.

Generating high-resolution, photo-realistic images has been a long-standing goal in machine learning. Recently, Nguyen et al. (2016) showed one interesting way to synthesize novel images by performing gradient ascent in the latent space of a generator network to maximize the activations of one or multiple neurons in a separate classifier network. In this paper we extend this method by introducing an additional prior on the latent code, improving both sample quality and sample diversity, leading to a state-of-the-art generative model that produces high quality images at higher resolutions (227x227) than previous generative models, and does so for all 1000 ImageNet categories. In addition, we provide a unified probabilistic interpretation of related activation maximization methods and call the general class of models "Plug and Play Generative Networks". PPGNs are composed of 1) a generator network G that is capable of drawing a wide range of image types and 2) a replaceable "condition" network C that tells the generator what to draw. We demonstrate the generation of images conditioned on a class (when C is an ImageNet or MIT Places classification network) and also conditioned on a caption (when C is an image captioning network). Our method also improves the state of the art of Multifaceted Feature Visualization, which generates the set of synthetic inputs that activate a neuron in order to better understand how deep neural networks operate. Finally, we show that our model performs reasonably well at the task of image inpainting. While image models are used in this paper, the approach is modality-agnostic and can be applied to many types of data.

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions R^3, position and orientations R^3 {times} S^2, and the group SE(3) itself. Among these, R^3 {times} S^2 is an optimal choice due to the ability to represent directional information, which R^3 methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full SE(3) group. We support this claim with state-of-the-art results -- in accuracy and speed -- on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.

In this work, we formulate a visual dialog as an information flow in which each piece of information is encoded with the joint visual-linguistic representation of a single dialog round. Based on this formulation, we consider the visual dialog task as a sequence problem consisting of ordered visual-linguistic vectors. For featurization, we use a Dense Symmetric Co-Attention network as a lightweight vison-language joint representation generator to fuse multimodal features (i.e., image and text), yielding better computation and data efficiencies. For inference, we propose two Sequential Dialog Networks (SeqDialN): the first uses LSTM for information propagation (IP) and the second uses a modified Transformer for multi-step reasoning (MR). Our architecture separates the complexity of multimodal feature fusion from that of inference, which allows simpler design of the inference engine. IP based SeqDialN is our baseline with a simple 2-layer LSTM design that achieves decent performance. MR based SeqDialN, on the other hand, recurrently refines the semantic question/history representations through the self-attention stack of Transformer and produces promising results on the visual dialog task. On VisDial v1.0 test-std dataset, our best single generative SeqDialN achieves 62.54% NDCG and 48.63% MRR; our ensemble generative SeqDialN achieves 63.78% NDCG and 49.98% MRR, which set a new state-of-the-art generative visual dialog model. We fine-tune discriminative SeqDialN with dense annotations and boost the performance up to 72.41% NDCG and 55.11% MRR. In this work, we discuss the extensive experiments we have conducted to demonstrate the effectiveness of our model components. We also provide visualization for the reasoning process from the relevant conversation rounds and discuss our fine-tuning methods. Our code is available at https://github.com/xiaoxiaoheimei/SeqDialN

Face clustering has attracted rising research interest recently to take advantage of massive amounts of face images on the web. State-of-the-art performance has been achieved by Graph Convolutional Networks (GCN) due to their powerful representation capacity. However, existing GCN-based methods build face graphs mainly according to kNN relations in the feature space, which may lead to a lot of noise edges connecting two faces of different classes. The face features will be polluted when messages pass along these noise edges, thus degrading the performance of GCNs. In this paper, a novel algorithm named Ada-NETS is proposed to cluster faces by constructing clean graphs for GCNs. In Ada-NETS, each face is transformed to a new structure space, obtaining robust features by considering face features of the neighbour images. Then, an adaptive neighbour discovery strategy is proposed to determine a proper number of edges connecting to each face image. It significantly reduces the noise edges while maintaining the good ones to build a graph with clean yet rich edges for GCNs to cluster faces. Experiments on multiple public clustering datasets show that Ada-NETS significantly outperforms current state-of-the-art methods, proving its superiority and generalization. Code is available at https://github.com/damo-cv/Ada-NETS.

Several variants of the Long Short-Term Memory (LSTM) architecture for recurrent neural networks have been proposed since its inception in 1995. In recent years, these networks have become the state-of-the-art models for a variety of machine learning problems. This has led to a renewed interest in understanding the role and utility of various computational components of typical LSTM variants. In this paper, we present the first large-scale analysis of eight LSTM variants on three representative tasks: speech recognition, handwriting recognition, and polyphonic music modeling. The hyperparameters of all LSTM variants for each task were optimized separately using random search, and their importance was assessed using the powerful fANOVA framework. In total, we summarize the results of 5400 experimental runs (approx 15 years of CPU time), which makes our study the largest of its kind on LSTM networks. Our results show that none of the variants can improve upon the standard LSTM architecture significantly, and demonstrate the forget gate and the output activation function to be its most critical components. We further observe that the studied hyperparameters are virtually independent and derive guidelines for their efficient adjustment.

Graph Neural Networks have gained huge interest in the past few years. These powerful algorithms expanded deep learning models to non-Euclidean space and were able to achieve state of art performance in various applications including recommender systems and social networks. However, this performance is based on static graph structures assumption which limits the Graph Neural Networks performance when the data varies with time. Spatiotemporal Graph Neural Networks are extension of Graph Neural Networks that takes the time factor into account. Recently, various Spatiotemporal Graph Neural Network algorithms were proposed and achieved superior performance compared to other deep learning algorithms in several time dependent applications. This survey discusses interesting topics related to Spatiotemporal Graph Neural Networks, including algorithms, applications, and open challenges.

Out-of-distribution (OOD) detection is critical for safety-sensitive machine learning applications and has been extensively studied, yielding a plethora of methods developed in the literature. However, most studies for OOD detection did not use pre-trained models and trained a backbone from scratch. In recent years, transferring knowledge from large pre-trained models to downstream tasks by lightweight tuning has become mainstream for training in-distribution (ID) classifiers. To bridge the gap between the practice of OOD detection and current classifiers, the unique and crucial problem is that the samples whose information networks know often come as OOD input. We consider that such data may significantly affect the performance of large pre-trained networks because the discriminability of these OOD data depends on the pre-training algorithm. Here, we define such OOD data as PT-OOD (Pre-Trained OOD) data. In this paper, we aim to reveal the effect of PT-OOD on the OOD detection performance of pre-trained networks from the perspective of pre-training algorithms. To achieve this, we explore the PT-OOD detection performance of supervised and self-supervised pre-training algorithms with linear-probing tuning, the most common efficient tuning method. Through our experiments and analysis, we find that the low linear separability of PT-OOD in the feature space heavily degrades the PT-OOD detection performance, and self-supervised models are more vulnerable to PT-OOD than supervised pre-trained models, even with state-of-the-art detection methods. To solve this vulnerability, we further propose a unique solution to large-scale pre-trained models: Leveraging powerful instance-by-instance discriminative representations of pre-trained models and detecting OOD in the feature space independent of the ID decision boundaries. The code will be available via https://github.com/AtsuMiyai/PT-OOD.

Humans and animals have a rich and flexible understanding of the physical world, which enables them to infer the underlying dynamical trajectories of objects and events, plausible future states, and use that to plan and anticipate the consequences of actions. However, the neural mechanisms underlying these computations are unclear. We combine a goal-driven modeling approach with dense neurophysiological data and high-throughput human behavioral readouts to directly impinge on this question. Specifically, we construct and evaluate several classes of sensory-cognitive networks to predict the future state of rich, ethologically-relevant environments, ranging from self-supervised end-to-end models with pixel-wise or object-centric objectives, to models that future predict in the latent space of purely static image-based or dynamic video-based pretrained foundation models. We find strong differentiation across these model classes in their ability to predict neural and behavioral data both within and across diverse environments. In particular, we find that neural responses are currently best predicted by models trained to predict the future state of their environment in the latent space of pretrained foundation models optimized for dynamic scenes in a self-supervised manner. Notably, models that future predict in the latent space of video foundation models that are optimized to support a diverse range of sensorimotor tasks, reasonably match both human behavioral error patterns and neural dynamics across all environmental scenarios that we were able to test. Overall, these findings suggest that the neural mechanisms and behaviors of primate mental simulation are thus far most consistent with being optimized to future predict on dynamic, reusable visual representations that are useful for embodied AI more generally.

State-space models (SSMs) offer a powerful framework for dynamical system analysis, wherein the temporal dynamics of the system are assumed to be captured through the evolution of the latent states, which govern the values of the observations. This paper provides a selective review of recent advancements in deep neural network-based approaches for SSMs, and presents a unified perspective for discrete time deep state space models and continuous time ones such as latent neural Ordinary Differential and Stochastic Differential Equations. It starts with an overview of the classical maximum likelihood based approach for learning SSMs, reviews variational autoencoder as a general learning pipeline for neural network-based approaches in the presence of latent variables, and discusses in detail representative deep learning models that fall under the SSM framework. Very recent developments, where SSMs are used as standalone architectural modules for improving efficiency in sequence modeling, are also examined. Finally, examples involving mixed frequency and irregularly-spaced time series data are presented to demonstrate the advantage of SSMs in these settings.

Structured state-space models (SSMs) such as S4, stemming from the seminal work of Gu et al., are gaining popularity as effective approaches for modeling sequential data. Deep SSMs demonstrate outstanding performance across a diverse set of domains, at a reduced training and inference cost compared to attention-based transformers. Recent developments show that if the linear recurrence powering SSMs allows for multiplicative interactions between inputs and hidden states (e.g. GateLoop, Mamba, GLA), then the resulting architecture can surpass in both in accuracy and efficiency attention-powered foundation models trained on text, at scales of billion parameters. In this paper, we give theoretical grounding to this recent finding using tools from Rough Path Theory: we show that when random linear recurrences are equipped with simple input-controlled transitions (selectivity mechanism), then the hidden state is provably a low-dimensional projection of a powerful mathematical object called the signature of the input -- capturing non-linear interactions between tokens at distinct timescales. Our theory not only motivates the success of modern selective state-space models such as Mamba but also provides a solid framework to understand the expressive power of future SSM variants.

Large language models (LLMs) face a daunting challenge due to the excessive computational and memory requirements of the commonly used Transformer architecture. While state space model (SSM) is a new type of foundational network architecture offering lower computational complexity, their performance has yet to fully rival that of Transformers. This paper introduces DenseSSM, a novel approach to enhance the flow of hidden information between layers in SSMs. By selectively integrating shallowlayer hidden states into deeper layers, DenseSSM retains fine-grained information crucial for the final output. Dense connections enhanced DenseSSM still maintains the training parallelizability and inference efficiency. The proposed method can be widely applicable to various SSM types like RetNet and Mamba. With similar model size, DenseSSM achieves significant improvements, exemplified by DenseRetNet outperforming the original RetNet with up to 5% accuracy improvement on public benchmarks.

Facial Expression Recognition (FER) plays a pivotal role in understanding human emotional cues. However, traditional FER methods based on visual information have some limitations, such as preprocessing, feature extraction, and multi-stage classification procedures. These not only increase computational complexity but also require a significant amount of computing resources. Considering Convolutional Neural Network (CNN)-based FER schemes frequently prove inadequate in identifying the deep, long-distance dependencies embedded within facial expression images, and the Transformer's inherent quadratic computational complexity, this paper presents the FER-YOLO-Mamba model, which integrates the principles of Mamba and YOLO technologies to facilitate efficient coordination in facial expression image recognition and localization. Within the FER-YOLO-Mamba model, we further devise a FER-YOLO-VSS dual-branch module, which combines the inherent strengths of convolutional layers in local feature extraction with the exceptional capability of State Space Models (SSMs) in revealing long-distance dependencies. To the best of our knowledge, this is the first Vision Mamba model designed for facial expression detection and classification. To evaluate the performance of the proposed FER-YOLO-Mamba model, we conducted experiments on two benchmark datasets, RAF-DB and SFEW. The experimental results indicate that the FER-YOLO-Mamba model achieved better results compared to other models. The code is available from https://github.com/SwjtuMa/FER-YOLO-Mamba.

Despite the significant achievements of Vision Transformers (ViTs) in various vision tasks, they are constrained by the quadratic complexity. Recently, State Space Models (SSMs) have garnered widespread attention due to their global receptive field and linear complexity with respect to the input length, demonstrating substantial potential across fields including natural language processing and computer vision. To improve the performance of SSMs in vision tasks, a multi-scan strategy is widely adopted, which leads to significant redundancy of SSMs. For a better trade-off between efficiency and performance, we analyze the underlying reasons behind the success of the multi-scan strategy, where long-range dependency plays an important role. Based on the analysis, we introduce Multi-Scale Vision Mamba (MSVMamba) to preserve the superiority of SSMs in vision tasks with limited parameters. It employs a multi-scale 2D scanning technique on both original and downsampled feature maps, which not only benefits long-range dependency learning but also reduces computational costs. Additionally, we integrate a Convolutional Feed-Forward Network (ConvFFN) to address the lack of channel mixing. Our experiments demonstrate that MSVMamba is highly competitive, with the MSVMamba-Tiny model achieving 82.8% top-1 accuracy on ImageNet, 46.9% box mAP, and 42.2% instance mAP with the Mask R-CNN framework, 1x training schedule on COCO, and 47.6% mIoU with single-scale testing on ADE20K.Code is available at https://github.com/YuHengsss/MSVMamba.

State space models (SSM) have been widely applied for the analysis and visualization of large sequential datasets. Sequential Monte Carlo (SMC) is a very popular particle-based method to sample latent states from intractable posteriors. However, SSM is significantly influenced by the choice of the proposal. Recently Hamiltonian Monte Carlo (HMC) sampling has shown success in many practical problems. In this paper, we propose an SMC augmented by HMC (HSMC) for inference and model learning of nonlinear SSM, which can exempt us from learning proposals and reduce the model complexity significantly. Based on the measure preserving property of HMC, the particles directly generated by transition function can approximate the posterior of latent states arbitrarily well. In order to better adapt to the local geometry of latent space, the HMC is conducted on Riemannian manifold defined by a positive definite metric. In addition, we show that the proposed HSMC method can improve SSMs realized by both Gaussian Processes (GP) and Neural Network (NN).

Event camera-based visual tracking has drawn more and more attention in recent years due to the unique imaging principle and advantages of low energy consumption, high dynamic range, and dense temporal resolution. Current event-based tracking algorithms are gradually hitting their performance bottlenecks, due to the utilization of vision Transformer and the static template for target object localization. In this paper, we propose a novel Mamba-based visual tracking framework that adopts the state space model with linear complexity as a backbone network. The search regions and target template are fed into the vision Mamba network for simultaneous feature extraction and interaction. The output tokens of search regions will be fed into the tracking head for target localization. More importantly, we consider introducing a dynamic template update strategy into the tracking framework using the Memory Mamba network. By considering the diversity of samples in the target template library and making appropriate adjustments to the template memory module, a more effective dynamic template can be integrated. The effective combination of dynamic and static templates allows our Mamba-based tracking algorithm to achieve a good balance between accuracy and computational cost on multiple large-scale datasets, including EventVOT, VisEvent, and FE240hz. The source code will be released on https://github.com/Event-AHU/MambaEVT

The state space models, employing recursively propagated features, demonstrate strong representation capabilities comparable to Transformer models and superior efficiency. However, constrained by the inherent geometric constraints of sequences, it still falls short in modeling long-range dependencies. To address this issue, we propose the GrootVL network, which first dynamically generates a tree topology based on spatial relationships and input features. Then, feature propagation is performed based on this graph, thereby breaking the original sequence constraints to achieve stronger representation capabilities. Additionally, we introduce a linear complexity dynamic programming algorithm to enhance long-range interactions without increasing computational cost. GrootVL is a versatile multimodal framework that can be applied to both visual and textual tasks. Extensive experiments demonstrate that our method significantly outperforms existing structured state space models on image classification, object detection and segmentation. Besides, by fine-tuning large language models, our approach achieves consistent improvements in multiple textual tasks at minor training cost.

High-resolution remotely sensed images poses a challenge for commonly used semantic segmentation methods such as Convolutional Neural Network (CNN) and Vision Transformer (ViT). CNN-based methods struggle with handling such high-resolution images due to their limited receptive field, while ViT faces challenges to handle long sequences. Inspired by Mamba, which adopts a State Space Model (SSM) to efficiently capture global semantic information, we propose a semantic segmentation framework for high-resolution remotely sensed images, named Samba. Samba utilizes an encoder-decoder architecture, with Samba blocks serving as the encoder for efficient multi-level semantic information extraction, and UperNet functioning as the decoder. We evaluate Samba on the LoveDA dataset, comparing its performance against top-performing CNN and ViT methods. The results reveal that Samba achieved unparalleled performance on LoveDA. This represents that the proposed Samba is an effective application of the SSM in semantic segmentation of remotely sensed images, setting a new benchmark in performance for Mamba-based techniques in this specific application. The source code and baseline implementations are available at https://github.com/zhuqinfeng1999/Samba.

Attention mechanisms have been widely used to capture long-range dependencies among nodes in Graph Transformers. Bottlenecked by the quadratic computational cost, attention mechanisms fail to scale in large graphs. Recent improvements in computational efficiency are mainly achieved by attention sparsification with random or heuristic-based graph subsampling, which falls short in data-dependent context reasoning. State space models (SSMs), such as Mamba, have gained prominence for their effectiveness and efficiency in modeling long-range dependencies in sequential data. However, adapting SSMs to non-sequential graph data presents a notable challenge. In this work, we introduce Graph-Mamba, the first attempt to enhance long-range context modeling in graph networks by integrating a Mamba block with the input-dependent node selection mechanism. Specifically, we formulate graph-centric node prioritization and permutation strategies to enhance context-aware reasoning, leading to a substantial improvement in predictive performance. Extensive experiments on ten benchmark datasets demonstrate that Graph-Mamba outperforms state-of-the-art methods in long-range graph prediction tasks, with a fraction of the computational cost in both FLOPs and GPU memory consumption. The code and models are publicly available at https://github.com/bowang-lab/Graph-Mamba.

While recent advances in deep reinforcement learning have allowed autonomous learning agents to succeed at a variety of complex tasks, existing algorithms generally require a lot of training data. One way to increase the speed at which agents are able to learn to perform tasks is by leveraging the input of human trainers. Although such input can take many forms, real-time, scalar-valued feedback is especially useful in situations where it proves difficult or impossible for humans to provide expert demonstrations. Previous approaches have shown the usefulness of human input provided in this fashion (e.g., the TAMER framework), but they have thus far not considered high-dimensional state spaces or employed the use of deep learning. In this paper, we do both: we propose Deep TAMER, an extension of the TAMER framework that leverages the representational power of deep neural networks in order to learn complex tasks in just a short amount of time with a human trainer. We demonstrate Deep TAMER's success by using it and just 15 minutes of human-provided feedback to train an agent that performs better than humans on the Atari game of Bowling - a task that has proven difficult for even state-of-the-art reinforcement learning methods.

Toeplitz Neural Networks (TNNs) have exhibited outstanding performance in various sequence modeling tasks. They outperform commonly used Transformer-based models while benefiting from log-linear space-time complexities. On the other hand, State Space Models (SSMs) achieve lower performance than TNNs in language modeling but offer the advantage of constant inference complexity. In this paper, we aim to combine the strengths of TNNs and SSMs by converting TNNs to SSMs during inference, thereby enabling TNNs to achieve the same constant inference complexities as SSMs. To accomplish this, we formulate the conversion process as an optimization problem and provide a closed-form solution. We demonstrate how to transform the target equation into a Vandermonde linear system problem, which can be efficiently solved using the Discrete Fourier Transform (DFT). Notably, our method requires no training and maintains numerical stability. It can be also applied to any LongConv-based model. To assess its effectiveness, we conduct extensive experiments on language modeling tasks across various settings. Additionally, we compare our method to other gradient-descent solutions, highlighting the superior numerical stability of our approach. The source code is available at https://github.com/OpenNLPLab/ETSC-Exact-Toeplitz-to-SSM-Conversion.

Previous research on lightweight models has primarily focused on CNNs and Transformer-based designs. CNNs, with their local receptive fields, struggle to capture long-range dependencies, while Transformers, despite their global modeling capabilities, are limited by quadratic computational complexity in high-resolution scenarios. Recently, state-space models have gained popularity in the visual domain due to their linear computational complexity. Despite their low FLOPs, current lightweight Mamba-based models exhibit suboptimal throughput. In this work, we propose the MobileMamba framework, which balances efficiency and performance. We design a three-stage network to enhance inference speed significantly. At a fine-grained level, we introduce the Multi-Receptive Field Feature Interaction(MRFFI) module, comprising the Long-Range Wavelet Transform-Enhanced Mamba(WTE-Mamba), Efficient Multi-Kernel Depthwise Convolution(MK-DeConv), and Eliminate Redundant Identity components. This module integrates multi-receptive field information and enhances high-frequency detail extraction. Additionally, we employ training and testing strategies to further improve performance and efficiency. MobileMamba achieves up to 83.6% on Top-1, surpassing existing state-of-the-art methods which is maximum x21 faster than LocalVim on GPU. Extensive experiments on high-resolution downstream tasks demonstrate that MobileMamba surpasses current efficient models, achieving an optimal balance between speed and accuracy.

Network traffic classification is a crucial research area aiming to enhance service quality, streamline network management, and bolster cybersecurity. To address the growing complexity of transmission encryption techniques, various machine learning and deep learning methods have been proposed. However, existing approaches face two main challenges. Firstly, they struggle with model inefficiency due to the quadratic complexity of the widely used Transformer architecture. Secondly, they suffer from inadequate traffic representation because of discarding important byte information while retaining unwanted biases. To address these challenges, we propose NetMamba, an efficient linear-time state space model equipped with a comprehensive traffic representation scheme. We adopt a specially selected and improved unidirectional Mamba architecture for the networking field, instead of the Transformer, to address efficiency issues. In addition, we design a traffic representation scheme to extract valid information from massive traffic data while removing biased information. Evaluation experiments on six public datasets encompassing three main classification tasks showcase NetMamba's superior classification performance compared to state-of-the-art baselines. It achieves an accuracy rate of nearly 99% (some over 99%) in all tasks. Additionally, NetMamba demonstrates excellent efficiency, improving inference speed by up to 60 times while maintaining comparably low memory usage. Furthermore, NetMamba exhibits superior few-shot learning abilities, achieving better classification performance with fewer labeled data. To the best of our knowledge, NetMamba is the first model to tailor the Mamba architecture for networking.

Recent advances in Deep Reinforcement Learning (DRL) have largely focused on improving the performance of agents with the aim of replacing humans in known and well-defined environments. The use of these techniques as a game design tool for video game production, where the aim is instead to create Non-Player Character (NPC) behaviors, has received relatively little attention until recently. Turn-based strategy games like Roguelikes, for example, present unique challenges to DRL. In particular, the categorical nature of their complex game state, composed of many entities with different attributes, requires agents able to learn how to compare and prioritize these entities. Moreover, this complexity often leads to agents that overfit to states seen during training and that are unable to generalize in the face of design changes made during development. In this paper we propose two network architectures which, when combined with a procedural loot generation system, are able to better handle complex categorical state spaces and to mitigate the need for retraining forced by design decisions. The first is based on a dense embedding of the categorical input space that abstracts the discrete observation model and renders trained agents more able to generalize. The second proposed architecture is more general and is based on a Transformer network able to reason relationally about input and input attributes. Our experimental evaluation demonstrates that new agents have better adaptation capacity with respect to a baseline architecture, making this framework more robust to dynamic gameplay changes during development. Based on the results shown in this paper, we believe that these solutions represent a step forward towards making DRL more accessible to the gaming industry.

Multi-modal semantic segmentation significantly enhances AI agents' perception and scene understanding, especially under adverse conditions like low-light or overexposed environments. Leveraging additional modalities (X-modality) like thermal and depth alongside traditional RGB provides complementary information, enabling more robust and reliable segmentation. In this work, we introduce Sigma, a Siamese Mamba network for multi-modal semantic segmentation, utilizing the Selective Structured State Space Model, Mamba. Unlike conventional methods that rely on CNNs, with their limited local receptive fields, or Vision Transformers (ViTs), which offer global receptive fields at the cost of quadratic complexity, our model achieves global receptive fields coverage with linear complexity. By employing a Siamese encoder and innovating a Mamba fusion mechanism, we effectively select essential information from different modalities. A decoder is then developed to enhance the channel-wise modeling ability of the model. Our method, Sigma, is rigorously evaluated on both RGB-Thermal and RGB-Depth segmentation tasks, demonstrating its superiority and marking the first successful application of State Space Models (SSMs) in multi-modal perception tasks. Code is available at https://github.com/zifuwan/Sigma.

Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects. A key limitation of GFlowNets until this time has been that they are restricted to discrete spaces. We present a theory for generalized GFlowNets, which encompasses both existing discrete GFlowNets and ones with continuous or hybrid state spaces, and perform experiments with two goals in mind. First, we illustrate critical points of the theory and the importance of various assumptions. Second, we empirically demonstrate how observations about discrete GFlowNets transfer to the continuous case and show strong results compared to non-GFlowNet baselines on several previously studied tasks. This work greatly widens the perspectives for the application of GFlowNets in probabilistic inference and various modeling settings.

Reasoning is a fundamental substrate for solving novel and complex problems. Deliberate efforts in learning and developing frameworks around System 2 reasoning have made great strides, yet problems of sufficient complexity remain largely out of reach for open models. To address this gap, we examine the potential of Generative Flow Networks as a fine-tuning method for LLMs to unlock advanced reasoning capabilities. In this paper, we present a proof of concept in the domain of formal reasoning, specifically in the Neural Theorem Proving (NTP) setting, where proofs specified in a formal language such as Lean can be deterministically and objectively verified. Unlike classical reward-maximization reinforcement learning, which frequently over-exploits high-reward actions and fails to effectively explore the state space, GFlowNets have emerged as a promising approach for sampling compositional objects, improving generalization, and enabling models to maintain diverse hypotheses. Our early results demonstrate GFlowNet fine-tuning's potential for enhancing model performance in a search setting, which is especially relevant given the paradigm shift towards inference time compute scaling and "thinking slowly."

State space models (SSM) have recently been shown to be very effective as a deep learning layer as a promising alternative to sequence models such as RNNs, CNNs, or Transformers. The first version to show this potential was the S4 model, which is particularly effective on tasks involving long-range dependencies by using a prescribed state matrix called the HiPPO matrix. While this has an interpretable mathematical mechanism for modeling long dependencies, it introduces a custom representation and algorithm that can be difficult to implement. On the other hand, a recent variant of S4 called DSS showed that restricting the state matrix to be fully diagonal can still preserve the performance of the original model when using a specific initialization based on approximating S4's matrix. This work seeks to systematically understand how to parameterize and initialize such diagonal state space models. While it follows from classical results that almost all SSMs have an equivalent diagonal form, we show that the initialization is critical for performance. We explain why DSS works mathematically, by showing that the diagonal restriction of S4's matrix surprisingly recovers the same kernel in the limit of infinite state dimension. We also systematically describe various design choices in parameterizing and computing diagonal SSMs, and perform a controlled empirical study ablating the effects of these choices. Our final model S4D is a simple diagonal version of S4 whose kernel computation requires just 2 lines of code and performs comparably to S4 in almost all settings, with state-of-the-art results for image, audio, and medical time-series domains, and averaging 85\% on the Long Range Arena benchmark.

This work explores the in-context learning capabilities of State Space Models (SSMs) and presents, to the best of our knowledge, the first theoretical explanation of a possible underlying mechanism. We introduce a novel weight construction for SSMs, enabling them to predict the next state of any dynamical system after observing previous states without parameter fine-tuning. This is accomplished by extending the HiPPO framework to demonstrate that continuous SSMs can approximate the derivative of any input signal. Specifically, we find an explicit weight construction for continuous SSMs and provide an asymptotic error bound on the derivative approximation. The discretization of this continuous SSM subsequently yields a discrete SSM that predicts the next state. Finally, we demonstrate the effectiveness of our parameterization empirically. This work should be an initial step toward understanding how sequence models based on SSMs learn in context.

Bayesian filtering approximates the true underlying behavior of a time-varying system by inverting an explicit generative model to convert noisy measurements into state estimates. This process typically requires either storage, inversion, and multiplication of large matrices or Monte Carlo estimation, neither of which are practical in high-dimensional state spaces such as the weight spaces of artificial neural networks. Here, we frame the standard Bayesian filtering problem as optimization over a time-varying objective. Instead of maintaining matrices for the filtering equations or simulating particles, we specify an optimizer that defines the Bayesian filter implicitly. In the linear-Gaussian setting, we show that every Kalman filter has an equivalent formulation using K steps of gradient descent. In the nonlinear setting, our experiments demonstrate that our framework results in filters that are effective, robust, and scalable to high-dimensional systems, comparing well against the standard toolbox of Bayesian filtering solutions. We suggest that it is easier to fine-tune an optimizer than it is to specify the correct filtering equations, making our framework an attractive option for high-dimensional filtering problems.

This paper studies sequence modeling for prediction tasks with long range dependencies. We propose a new formulation for state space models (SSMs) based on learning linear dynamical systems with the spectral filtering algorithm (Hazan et al. (2017)). This gives rise to a novel sequence prediction architecture we call a spectral state space model. Spectral state space models have two primary advantages. First, they have provable robustness properties as their performance depends on neither the spectrum of the underlying dynamics nor the dimensionality of the problem. Second, these models are constructed with fixed convolutional filters that do not require learning while still outperforming SSMs in both theory and practice. The resulting models are evaluated on synthetic dynamical systems and long-range prediction tasks of various modalities. These evaluations support the theoretical benefits of spectral filtering for tasks requiring very long range memory.

State-space models (SSMs) provide a flexible framework for modelling time-series data. Consequently, SSMs are ubiquitously applied in areas such as engineering, econometrics and epidemiology. In this paper we provide a fast approach for approximate Bayesian inference in SSMs using the tools of deep learning and variational inference.

In this paper, we investigate the long-term memory learning capabilities of state-space models (SSMs) from the perspective of parameterization. We prove that state-space models without any reparameterization exhibit a memory limitation similar to that of traditional RNNs: the target relationships that can be stably approximated by state-space models must have an exponential decaying memory. Our analysis identifies this "curse of memory" as a result of the recurrent weights converging to a stability boundary, suggesting that a reparameterization technique can be effective. To this end, we introduce a class of reparameterization techniques for SSMs that effectively lift its memory limitations. Besides improving approximation capabilities, we further illustrate that a principled choice of reparameterization scheme can also enhance optimization stability. We validate our findings using synthetic datasets and language models.

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

Selective state space models (SSM), such as Mamba, have gained prominence for their effectiveness in modeling sequential data. Despite their outstanding empirical performance, a comprehensive theoretical understanding of deep selective SSM remains elusive, hindering their further development and adoption for applications that need high fidelity. In this paper, we investigate the dynamical properties of tokens in a pre-trained Mamba model. In particular, we derive the dynamical system governing the continuous-time limit of the Mamba model and characterize the asymptotic behavior of its solutions. In the one-dimensional case, we prove that only one of the following two scenarios happens: either all tokens converge to zero, or all tokens diverge to infinity. We provide criteria based on model parameters to determine when each scenario occurs. For the convergent scenario, we empirically verify that this scenario negatively impacts the model's performance. For the divergent scenario, we prove that different tokens will diverge to infinity at different rates, thereby contributing unequally to the updates during model training. Based on these investigations, we propose two refinements for the model: excluding the convergent scenario and reordering tokens based on their importance scores, both aimed at improving practical performance. Our experimental results validate these refinements, offering insights into enhancing Mamba's effectiveness in real-world applications.

Time series modeling is a well-established problem, which often requires that methods (1) expressively represent complicated dependencies, (2) forecast long horizons, and (3) efficiently train over long sequences. State-space models (SSMs) are classical models for time series, and prior works combine SSMs with deep learning layers for efficient sequence modeling. However, we find fundamental limitations with these prior approaches, proving their SSM representations cannot express autoregressive time series processes. We thus introduce SpaceTime, a new state-space time series architecture that improves all three criteria. For expressivity, we propose a new SSM parameterization based on the companion matrix -- a canonical representation for discrete-time processes -- which enables SpaceTime's SSM layers to learn desirable autoregressive processes. For long horizon forecasting, we introduce a "closed-loop" variation of the companion SSM, which enables SpaceTime to predict many future time-steps by generating its own layer-wise inputs. For efficient training and inference, we introduce an algorithm that reduces the memory and compute of a forward pass with the companion matrix. With sequence length ell and state-space size d, we go from O(d ell) na\"ively to O(d + ell). In experiments, our contributions lead to state-of-the-art results on extensive and diverse benchmarks, with best or second-best AUROC on 6 / 7 ECG and speech time series classification, and best MSE on 14 / 16 Informer forecasting tasks. Furthermore, we find SpaceTime (1) fits AR(p) processes that prior deep SSMs fail on, (2) forecasts notably more accurately on longer horizons than prior state-of-the-art, and (3) speeds up training on real-world ETTh1 data by 73% and 80% relative wall-clock time over Transformers and LSTMs.

Learning accurate predictive models of real-world dynamic phenomena (e.g., climate, biological) remains a challenging task. One key issue is that the data generated by both natural and artificial processes often comprise time series that are irregularly sampled and/or contain missing observations. In this work, we propose the Neural Continuous-Discrete State Space Model (NCDSSM) for continuous-time modeling of time series through discrete-time observations. NCDSSM employs auxiliary variables to disentangle recognition from dynamics, thus requiring amortized inference only for the auxiliary variables. Leveraging techniques from continuous-discrete filtering theory, we demonstrate how to perform accurate Bayesian inference for the dynamic states. We propose three flexible parameterizations of the latent dynamics and an efficient training objective that marginalizes the dynamic states during inference. Empirical results on multiple benchmark datasets across various domains show improved imputation and forecasting performance of NCDSSM over existing models.

State-space models (SSMs) have recently emerged as a framework for learning long-range sequence tasks. An example is the structured state-space sequence (S4) layer, which uses the diagonal-plus-low-rank structure of the HiPPO initialization framework. However, the complicated structure of the S4 layer poses challenges; and, in an effort to address these challenges, models such as S4D and S5 have considered a purely diagonal structure. This choice simplifies the implementation, improves computational efficiency, and allows channel communication. However, diagonalizing the HiPPO framework is itself an ill-posed problem. In this paper, we propose a general solution for this and related ill-posed diagonalization problems in machine learning. We introduce a generic, backward-stable "perturb-then-diagonalize" (PTD) methodology, which is based on the pseudospectral theory of non-normal operators, and which may be interpreted as the approximate diagonalization of the non-normal matrices defining SSMs. Based on this, we introduce the S4-PTD and S5-PTD models. Through theoretical analysis of the transfer functions of different initialization schemes, we demonstrate that the S4-PTD/S5-PTD initialization strongly converges to the HiPPO framework, while the S4D/S5 initialization only achieves weak convergences. As a result, our new models show resilience to Fourier-mode noise-perturbed inputs, a crucial property not achieved by the S4D/S5 models. In addition to improved robustness, our S5-PTD model averages 87.6% accuracy on the Long-Range Arena benchmark, demonstrating that the PTD methodology helps to improve the accuracy of deep learning models.

Graph neural networks aim to learn representations for graph-structured data and show impressive performance, particularly in node classification. Recently, many methods have studied the representations of GNNs from the perspective of optimization goals and spectral graph theory. However, the feature space that dominates representation learning has not been systematically studied in graph neural networks. In this paper, we propose to fill this gap by analyzing the feature space of both spatial and spectral models. We decompose graph neural networks into determined feature spaces and trainable weights, providing the convenience of studying the feature space explicitly using matrix space analysis. In particular, we theoretically find that the feature space tends to be linearly correlated due to repeated aggregations. Motivated by these findings, we propose 1) feature subspaces flattening and 2) structural principal components to expand the feature space. Extensive experiments verify the effectiveness of our proposed more comprehensive feature space, with comparable inference time to the baseline, and demonstrate its efficient convergence capability.

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.

It is often useful to compactly summarize important properties of model parameters and training data so that they can be used later without storing and/or iterating over the entire dataset. As a specific case, we consider estimating the Function Space Distance (FSD) over a training set, i.e. the average discrepancy between the outputs of two neural networks. We propose a Linearized Activation Function TRick (LAFTR) and derive an efficient approximation to FSD for ReLU neural networks. The key idea is to approximate the architecture as a linear network with stochastic gating. Despite requiring only one parameter per unit of the network, our approach outcompetes other parametric approximations with larger memory requirements. Applied to continual learning, our parametric approximation is competitive with state-of-the-art nonparametric approximations, which require storing many training examples. Furthermore, we show its efficacy in estimating influence functions accurately and detecting mislabeled examples without expensive iterations over the entire dataset.

State Space Models (SSMs) have emerged as efficient alternatives to Transformers, mitigating their quadratic computational cost. However, the application of Parameter-Efficient Fine-Tuning (PEFT) methods to SSMs remains largely unexplored. In particular, prompt-based methods like Prompt Tuning and Prefix-Tuning, which are widely used in Transformers, do not perform well on SSMs. To address this, we propose state-based methods as a superior alternative to prompt-based methods. This new family of methods naturally stems from the architectural characteristics of SSMs. State-based methods adjust state-related features directly instead of depending on external prompts. Furthermore, we introduce a novel state-based PEFT method: State-offset Tuning. At every timestep, our method directly affects the state at the current step, leading to more effective adaptation. Through extensive experiments across diverse datasets, we demonstrate the effectiveness of our method. Code is available at https://github.com/furiosa-ai/ssm-state-tuning.

Structured state space sequence (S4) models have recently achieved state-of-the-art performance on long-range sequence modeling tasks. These models also have fast inference speeds and parallelisable training, making them potentially useful in many reinforcement learning settings. We propose a modification to a variant of S4 that enables us to initialise and reset the hidden state in parallel, allowing us to tackle reinforcement learning tasks. We show that our modified architecture runs asymptotically faster than Transformers in sequence length and performs better than RNN's on a simple memory-based task. We evaluate our modified architecture on a set of partially-observable environments and find that, in practice, our model outperforms RNN's while also running over five times faster. Then, by leveraging the model's ability to handle long-range sequences, we achieve strong performance on a challenging meta-learning task in which the agent is given a randomly-sampled continuous control environment, combined with a randomly-sampled linear projection of the environment's observations and actions. Furthermore, we show the resulting model can adapt to out-of-distribution held-out tasks. Overall, the results presented in this paper show that structured state space models are fast and performant for in-context reinforcement learning tasks. We provide code at https://github.com/luchris429/popjaxrl.

Reasoning system dynamics is one of the most important analytical approaches for many scientific studies. With the initial state of a system as input, the recent graph neural networks (GNNs)-based methods are capable of predicting the future state distant in time with high accuracy. Although these methods have diverse designs in modeling the coordinates and interacting forces of the system, we show that they actually share a common paradigm that learns the integration of the velocity over the interval between the initial and terminal coordinates. However, their integrand is constant w.r.t. time. Inspired by this observation, we propose a new approach to predict the integration based on several velocity estimations with Newton-Cotes formulas and prove its effectiveness theoretically. Extensive experiments on several benchmarks empirically demonstrate consistent and significant improvement compared with the state-of-the-art methods.

In this paper, we propose to use deep policy networks which are trained with an advantage actor-critic method for statistically optimised dialogue systems. First, we show that, on summary state and action spaces, deep Reinforcement Learning (RL) outperforms Gaussian Processes methods. Summary state and action spaces lead to good performance but require pre-engineering effort, RL knowledge, and domain expertise. In order to remove the need to define such summary spaces, we show that deep RL can also be trained efficiently on the original state and action spaces. Dialogue systems based on partially observable Markov decision processes are known to require many dialogues to train, which makes them unappealing for practical deployment. We show that a deep RL method based on an actor-critic architecture can exploit a small amount of data very efficiently. Indeed, with only a few hundred dialogues collected with a handcrafted policy, the actor-critic deep learner is considerably bootstrapped from a combination of supervised and batch RL. In addition, convergence to an optimal policy is significantly sped up compared to other deep RL methods initialized on the data with batch RL. All experiments are performed on a restaurant domain derived from the Dialogue State Tracking Challenge 2 (DSTC2) dataset.

In this work, we present a new network design paradigm. Our goal is to help advance the understanding of network design and discover design principles that generalize across settings. Instead of focusing on designing individual network instances, we design network design spaces that parametrize populations of networks. The overall process is analogous to classic manual design of networks, but elevated to the design space level. Using our methodology we explore the structure aspect of network design and arrive at a low-dimensional design space consisting of simple, regular networks that we call RegNet. The core insight of the RegNet parametrization is surprisingly simple: widths and depths of good networks can be explained by a quantized linear function. We analyze the RegNet design space and arrive at interesting findings that do not match the current practice of network design. The RegNet design space provides simple and fast networks that work well across a wide range of flop regimes. Under comparable training settings and flops, the RegNet models outperform the popular EfficientNet models while being up to 5x faster on GPUs.

We introduce a new class of time-continuous recurrent neural network models. Instead of declaring a learning system's dynamics by implicit nonlinearities, we construct networks of linear first-order dynamical systems modulated via nonlinear interlinked gates. The resulting models represent dynamical systems with varying (i.e., liquid) time-constants coupled to their hidden state, with outputs being computed by numerical differential equation solvers. These neural networks exhibit stable and bounded behavior, yield superior expressivity within the family of neural ordinary differential equations, and give rise to improved performance on time-series prediction tasks. To demonstrate these properties, we first take a theoretical approach to find bounds over their dynamics and compute their expressive power by the trajectory length measure in latent trajectory space. We then conduct a series of time-series prediction experiments to manifest the approximation capability of Liquid Time-Constant Networks (LTCs) compared to classical and modern RNNs. Code and data are available at https://github.com/raminmh/liquid_time_constant_networks

Gaussian process state-space models (GPSSMs) provide a principled and flexible approach to modeling the dynamics of a latent state, which is observed at discrete-time points via a likelihood model. However, inference in GPSSMs is computationally and statistically challenging due to the large number of latent variables in the model and the strong temporal dependencies between them. In this paper, we propose a new method for inference in Bayesian GPSSMs, which overcomes the drawbacks of previous approaches, namely over-simplified assumptions, and high computational requirements. Our method is based on free-form variational inference via stochastic gradient Hamiltonian Monte Carlo within the inducing-variable formalism. Furthermore, by exploiting our proposed variational distribution, we provide a collapsed extension of our method where the inducing variables are marginalized analytically. We also showcase results when combining our framework with particle MCMC methods. We show that, on six real-world datasets, our approach can learn transition dynamics and latent states more accurately than competing methods.

Modeling multivariate time series is a well-established problem with a wide range of applications from healthcare to financial markets. Traditional State Space Models (SSMs) are classical approaches for univariate time series modeling due to their simplicity and expressive power to represent linear dependencies. They, however, have fundamentally limited expressive power to capture non-linear dependencies, are slow in practice, and fail to model the inter-variate information flow. Despite recent attempts to improve the expressive power of SSMs by using deep structured SSMs, the existing methods are either limited to univariate time series, fail to model complex patterns (e.g., seasonal patterns), fail to dynamically model the dependencies of variate and time dimensions, and/or are input-independent. We present Chimera that uses two input-dependent 2-D SSM heads with different discretization processes to learn long-term progression and seasonal patterns. To improve the efficiency of complex 2D recurrence, we present a fast training using a new 2-dimensional parallel selective scan. We further present and discuss 2-dimensional Mamba and Mamba-2 as the spacial cases of our 2D SSM. Our experimental evaluation shows the superior performance of Chimera on extensive and diverse benchmarks, including ECG and speech time series classification, long-term and short-term time series forecasting, and time series anomaly detection.

Various common deep learning architectures, such as LSTMs, GRUs, Resnets and Highway Networks, employ state passthrough connections that support training with high feed-forward depth or recurrence over many time steps. These "Passthrough Networks" architectures also enable the decoupling of the network state size from the number of parameters of the network, a possibility has been studied by Sak2014 with their low-rank parametrization of the LSTM. In this work we extend this line of research, proposing effective, low-rank and low-rank plus diagonal matrix parametrizations for Passthrough Networks which exploit this decoupling property, reducing the data complexity and memory requirements of the network while preserving its memory capacity. This is particularly beneficial in low-resource settings as it supports expressive models with a compact parametrization less susceptible to overfitting. We present competitive experimental results on several tasks, including language modeling and a near state of the art result on sequential randomly-permuted MNIST classification, a hard task on natural data.

Learning a universal policy across different robot morphologies can significantly improve learning efficiency and generalization in continuous control. However, it poses a challenging multi-task reinforcement learning problem, as the optimal policy may be quite different across robots and critically depend on the morphology. Existing methods utilize graph neural networks or transformers to handle heterogeneous state and action spaces across different morphologies, but pay little attention to the dependency of a robot's control policy on its morphology context. In this paper, we propose a hierarchical architecture to better model this dependency via contextual modulation, which includes two key submodules: (1) Instead of enforcing hard parameter sharing across robots, we use hypernetworks to generate morphology-dependent control parameters; (2) We propose a morphology-dependent attention mechanism to modulate the interactions between different limbs in a robot. Experimental results show that our method not only improves learning performance on a diverse set of training robots, but also generalizes better to unseen morphologies in a zero-shot fashion.

We consider the general class of time-homogeneous stochastic dynamical systems, both discrete and continuous, and study the problem of learning a representation of the state that faithfully captures its dynamics. This is instrumental to learning the transfer operator or the generator of the system, which in turn can be used for numerous tasks, such as forecasting and interpreting the system dynamics. We show that the search for a good representation can be cast as an optimization problem over neural networks. Our approach is supported by recent results in statistical learning theory, highlighting the role of approximation error and metric distortion in the learning problem. The objective function we propose is associated with projection operators from the representation space to the data space, overcomes metric distortion, and can be empirically estimated from data. In the discrete-time setting, we further derive a relaxed objective function that is differentiable and numerically well-conditioned. We compare our method against state-of-the-art approaches on different datasets, showing better performance across the board.

Methods based on ordinary differential equations (ODEs) are widely used to build generative models of time-series. In addition to high computational overhead due to explicitly computing hidden states recurrence, existing ODE-based models fall short in learning sequence data with sharp transitions - common in many real-world systems - due to numerical challenges during optimization. In this work, we propose LS4, a generative model for sequences with latent variables evolving according to a state space ODE to increase modeling capacity. Inspired by recent deep state space models (S4), we achieve speedups by leveraging a convolutional representation of LS4 which bypasses the explicit evaluation of hidden states. We show that LS4 significantly outperforms previous continuous-time generative models in terms of marginal distribution, classification, and prediction scores on real-world datasets in the Monash Forecasting Repository, and is capable of modeling highly stochastic data with sharp temporal transitions. LS4 sets state-of-the-art for continuous-time latent generative models, with significant improvement of mean squared error and tighter variational lower bounds on irregularly-sampled datasets, while also being x100 faster than other baselines on long sequences.

Embodied AI agents that search for objects in large environments such as households often need to make efficient decisions by predicting object locations based on partial information. We pose this as a new type of link prediction problem: link prediction on partially observable dynamic graphs. Our graph is a representation of a scene in which rooms and objects are nodes, and their relationships are encoded in the edges; only parts of the changing graph are known to the agent at each timestep. This partial observability poses a challenge to existing link prediction approaches, which we address. We propose a novel state representation -- Scene Graph Memory (SGM) -- with captures the agent's accumulated set of observations, as well as a neural net architecture called a Node Edge Predictor (NEP) that extracts information from the SGM to search efficiently. We evaluate our method in the Dynamic House Simulator, a new benchmark that creates diverse dynamic graphs following the semantic patterns typically seen at homes, and show that NEP can be trained to predict the locations of objects in a variety of environments with diverse object movement dynamics, outperforming baselines both in terms of new scene adaptability and overall accuracy. The codebase and more can be found at https://www.scenegraphmemory.com.

Despite the promising performance of state space models (SSMs) in long sequence modeling, limitations still exist. Advanced SSMs like S5 and S6 (Mamba) in addressing non-uniform sampling, their recursive structures impede efficient SSM computation via convolution. To overcome compatibility limitations in parallel convolutional computation, this paper proposes a novel non-recursive non-uniform sample processing strategy. Theoretical analysis of SSMs through the lens of Event-Triggered Control (ETC) theory reveals the Non-Stable State (NSS) problem, where deviations from sampling point requirements lead to error transmission and accumulation, causing the divergence of the SSM's hidden state. Our analysis further reveals that adjustments of input sequences with early memories can mitigate the NSS problem, achieving Sampling Step Adaptation (SSA). Building on this insight, we introduce a simple yet effective plug-and-play mechanism, State Memory Replay (SMR), which utilizes learnable memories to adjust the current state with multi-step information for generalization at sampling points different from those in the training data. This enables SSMs to stably model varying sampling points. Experiments on long-range modeling tasks in autoregressive language modeling and Long Range Arena demonstrate the general effectiveness of the SMR mechanism for a series of SSM models.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.

Active inference is a first principles approach for understanding the brain in particular, and sentient agents in general, with the single imperative of minimizing free energy. As such, it provides a computational account for modelling artificial intelligent agents, by defining the agent's generative model and inferring the model parameters, actions and hidden state beliefs. However, the exact specification of the generative model and the hidden state space structure is left to the experimenter, whose design choices influence the resulting behaviour of the agent. Recently, deep learning methods have been proposed to learn a hidden state space structure purely from data, alleviating the experimenter from this tedious design task, but resulting in an entangled, non-interpreteable state space. In this paper, we hypothesize that such a learnt, entangled state space does not necessarily yield the best model in terms of free energy, and that enforcing different factors in the state space can yield a lower model complexity. In particular, we consider the problem of 3D object representation, and focus on different instances of the ShapeNet dataset. We propose a model that factorizes object shape, pose and category, while still learning a representation for each factor using a deep neural network. We show that models, with best disentanglement properties, perform best when adopted by an active agent in reaching preferred observations.

This paper discusses a simple and explicit toy-model example of the categorical Hopfield equations introduced in previous work of Manin and the author. These describe dynamical assignments of resources to networks, where resources are objects in unital symmetric monoidal categories and assignments are realized by summing functors. The special case discussed here is based on computational resources (computational models of neurons) as objects in a category of DNNs, with a simple choice of the endofunctors defining the Hopfield equations that reproduce the usual updating of the weights in DNNs by gradient descent.

Transformers have recently been popular for learning and inference in the spatial-temporal domain. However, their performance relies on storing and applying attention to the feature tensor of each frame in video. Hence, their space and time complexity increase linearly as the length of video grows, which could be very costly for long videos. We propose a novel visual memory network architecture for the learning and inference problem in the spatial-temporal domain. We maintain a fixed set of memory slots in our memory network and propose an algorithm based on Gumbel-Softmax to learn an adaptive strategy to update this memory. Finally, this architecture is benchmarked on the video object segmentation (VOS) and video prediction problems. We demonstrate that our memory architecture achieves state-of-the-art results, outperforming transformer-based methods on VOS and other recent methods on video prediction while maintaining constant memory capacity independent of the sequence length.

Owing to the growing concerns about privacy and regulatory compliance, it is desirable to regulate the output of generative models. To that end, the objective of this work is to prevent the generation of outputs containing undesired features from a pre-trained Generative Adversarial Network (GAN) where the underlying training data set is inaccessible. Our approach is inspired by the observation that the parameter space of GANs exhibits meaningful directions that can be leveraged to suppress specific undesired features. However, such directions usually result in the degradation of the quality of generated samples. Our proposed two-stage method, known as 'Adapt-then-Unlearn,' excels at unlearning such undesirable features while also maintaining the quality of generated samples. In the initial stage, we adapt a pre-trained GAN on a set of negative samples (containing undesired features) provided by the user. Subsequently, we train the original pre-trained GAN using positive samples, along with a repulsion regularizer. This regularizer encourages the learned model parameters to move away from the parameters of the adapted model (first stage) while not degrading the generation quality. We provide theoretical insights into the proposed method. To the best of our knowledge, our approach stands as the first method addressing unlearning within the realm of high-fidelity GANs (such as StyleGAN). We validate the effectiveness of our method through comprehensive experiments, encompassing both class-level unlearning on the MNIST and AFHQ dataset and feature-level unlearning tasks on the CelebA-HQ dataset. Our code and implementation is available at: https://github.com/atriguha/Adapt_Unlearn.

Many studies in vision tasks have aimed to create effective embedding spaces for single-label object prediction within an image. However, in reality, most objects possess multiple specific attributes, such as shape, color, and length, with each attribute composed of various classes. To apply models in real-world scenarios, it is essential to be able to distinguish between the granular components of an object. Conventional approaches to embedding multiple specific attributes into a single network often result in entanglement, where fine-grained features of each attribute cannot be identified separately. To address this problem, we propose a Conditional Cross-Attention Network that induces disentangled multi-space embeddings for various specific attributes with only a single backbone. Firstly, we employ a cross-attention mechanism to fuse and switch the information of conditions (specific attributes), and we demonstrate its effectiveness through a diverse visualization example. Secondly, we leverage the vision transformer for the first time to a fine-grained image retrieval task and present a simple yet effective framework compared to existing methods. Unlike previous studies where performance varied depending on the benchmark dataset, our proposed method achieved consistent state-of-the-art performance on the FashionAI, DARN, DeepFashion, and Zappos50K benchmark datasets.

Graph Convolutional Networks(GCNs) play a crucial role in graph learning tasks, however, learning graph embedding with few supervised signals is still a difficult problem. In this paper, we propose a novel training algorithm for Graph Convolutional Network, called Multi-Stage Self-Supervised(M3S) Training Algorithm, combined with self-supervised learning approach, focusing on improving the generalization performance of GCNs on graphs with few labeled nodes. Firstly, a Multi-Stage Training Framework is provided as the basis of M3S training method. Then we leverage DeepCluster technique, a popular form of self-supervised learning, and design corresponding aligning mechanism on the embedding space to refine the Multi-Stage Training Framework, resulting in M3S Training Algorithm. Finally, extensive experimental results verify the superior performance of our algorithm on graphs with few labeled nodes under different label rates compared with other state-of-the-art approaches.

Network pruning techniques, including weight pruning and filter pruning, reveal that most state-of-the-art neural networks can be accelerated without a significant performance drop. This work focuses on filter pruning which enables accelerated inference with any off-the-shelf deep learning library and hardware. We propose the concept of network pruning spaces that parametrize populations of subnetwork architectures. Based on this concept, we explore the structure aspect of subnetworks that result in minimal loss of accuracy in different pruning regimes and arrive at a series of observations by comparing subnetwork distributions. We conjecture through empirical studies that there exists an optimal FLOPs-to-parameter-bucket ratio related to the design of original network in a pruning regime. Statistically, the structure of a winning subnetwork guarantees an approximately optimal ratio in this regime. Upon our conjectures, we further refine the initial pruning space to reduce the cost of searching a good subnetwork architecture. Our experimental results on ImageNet show that the subnetwork we found is superior to those from the state-of-the-art pruning methods under comparable FLOPs.

The dynamics of materials failure is one of the most critical phenomena in a range of scientific and engineering fields, from healthcare to structural materials to transportation. In this paper we propose a specially designed deep neural network, DyFraNet, which can predict dynamic fracture behaviors by identifying a complete history of fracture propagation - from cracking onset, as a crack grows through the material, modeled as a series of frames evolving over time and dependent on each other. Furthermore, this model can not only forecast future fracture processes but also backcast to elucidate the past fracture history. In this scenario, once provided with the outcome of a fracture event, the model will elucidate past events that led to this state and will predict the future evolution of the failure process. By comparing the predicted results with atomistic-level simulations and theory, we show that DyFraNet can capture dynamic fracture mechanics by accurately predicting how cracks develop over time, including measures such as the crack speed, as well as when cracks become unstable. We use GradCAM to interpret how DyFraNet perceives the relationship between geometric conditions and fracture dynamics and we find DyFraNet pays special attention to the areas around crack tips, which have a critical influence in the early stage of fracture propagation. In later stages, the model pays increased attention to the existing or newly formed damage distribution in the material. The proposed approach offers significant potential to accelerate the exploration of the dynamics in material design against fracture failures and can be beneficially adapted for all kinds of dynamical engineering problems.

We introduce Masked Trajectory Models (MTM) as a generic abstraction for sequential decision making. MTM takes a trajectory, such as a state-action sequence, and aims to reconstruct the trajectory conditioned on random subsets of the same trajectory. By training with a highly randomized masking pattern, MTM learns versatile networks that can take on different roles or capabilities, by simply choosing appropriate masks at inference time. For example, the same MTM network can be used as a forward dynamics model, inverse dynamics model, or even an offline RL agent. Through extensive experiments in several continuous control tasks, we show that the same MTM network -- i.e. same weights -- can match or outperform specialized networks trained for the aforementioned capabilities. Additionally, we find that state representations learned by MTM can significantly accelerate the learning speed of traditional RL algorithms. Finally, in offline RL benchmarks, we find that MTM is competitive with specialized offline RL algorithms, despite MTM being a generic self-supervised learning method without any explicit RL components. Code is available at https://github.com/facebookresearch/mtm

In the realm of time series forecasting (TSF), it is imperative for models to adeptly discern and distill hidden patterns within historical time series data to forecast future states. Transformer-based models exhibit formidable efficacy in TSF, primarily attributed to their advantage in apprehending these patterns. However, the quadratic complexity of the Transformer leads to low computational efficiency and high costs, which somewhat hinders the deployment of the TSF model in real-world scenarios. Recently, Mamba, a selective state space model, has gained traction due to its ability to process dependencies in sequences while maintaining near-linear complexity. For TSF tasks, these characteristics enable Mamba to comprehend hidden patterns as the Transformer and reduce computational overhead compared to the Transformer. Therefore, we propose a Mamba-based model named Simple-Mamba (S-Mamba) for TSF. Specifically, we tokenize the time points of each variate autonomously via a linear layer. A bidirectional Mamba layer is utilized to extract inter-variate correlations and a Feed-Forward Network is set to learn temporal dependencies. Finally, the generation of forecast outcomes through a linear mapping layer. Experiments on thirteen public datasets prove that S-Mamba maintains low computational overhead and achieves leading performance. Furthermore, we conduct extensive experiments to explore Mamba's potential in TSF tasks. Our code is available at https://github.com/wzhwzhwzh0921/S-D-Mamba.

In this paper, we present the findings of our Project ALPINE which stands for ``Autoregressive Learning for Planning In NEtworks." Project ALPINE initiates a theoretical investigation into the development of planning capabilities in Transformer-based language models through their autoregressive learning mechanisms, aiming to identify any potential limitations in their planning abilities. We abstract planning as a network path-finding task where the objective is to generate a valid path from a specified source node to a designated target node. In terms of expressiveness, we show that the Transformer is capable of executing path-finding by embedding the adjacency and reachability matrices within its weights. Our theoretical analysis of the gradient-based learning dynamic of the Transformer reveals that the Transformer is capable of learning both the adjacency matrix and a limited form of the reachability matrix. These theoretical insights are then validated through experiments, which demonstrate that the Transformer indeed learns the adjacency matrix and an incomplete reachability matrix, which aligns with the predictions made in our theoretical analysis. Additionally, when applying our methodology to a real-world planning benchmark, called Blocksworld, our observations remain consistent. Our theoretical and empirical analyses further unveil a potential limitation of Transformer in path-finding: it cannot identify reachability relationships through transitivity, and thus would fail when path concatenation is needed to generate a path. In summary, our findings shed new light on how the internal mechanisms of autoregressive learning enable planning in networks. This study may contribute to our understanding of the general planning capabilities in other related domains.

We approach designing a state-space model for deep learning applications through its dual representation, the transfer function, and uncover a highly efficient sequence parallel inference algorithm that is state-free: unlike other proposed algorithms, state-free inference does not incur any significant memory or computational cost with an increase in state size. We achieve this using properties of the proposed frequency domain transfer function parametrization, which enables direct computation of its corresponding convolutional kernel's spectrum via a single Fast Fourier Transform. Our experimental results across multiple sequence lengths and state sizes illustrates, on average, a 35% training speed improvement over S4 layers -- parametrized in time-domain -- on the Long Range Arena benchmark, while delivering state-of-the-art downstream performances over other attention-free approaches. Moreover, we report improved perplexity in language modeling over a long convolutional Hyena baseline, by simply introducing our transfer function parametrization. Our code is available at https://github.com/ruke1ire/RTF.

This work studies a central extremal graph theory problem inspired by a 1975 conjecture of Erdos, which aims to find graphs with a given size (number of nodes) that maximize the number of edges without having 3- or 4-cycles. We formulate this problem as a sequential decision-making problem and compare AlphaZero, a neural network-guided tree search, with tabu search, a heuristic local search method. Using either method, by introducing a curriculum -- jump-starting the search for larger graphs using good graphs found at smaller sizes -- we improve the state-of-the-art lower bounds for several sizes. We also propose a flexible graph-generation environment and a permutation-invariant network architecture for learning to search in the space of graphs.

Dynamical systems with complex behaviours, e.g. immune system cells interacting with a pathogen, are commonly modelled by splitting the behaviour into different regimes, or modes, each with simpler dynamics, and then learning the switching behaviour from one mode to another. Switching Dynamical Systems (SDS) are a powerful tool that automatically discovers these modes and mode-switching behaviour from time series data. While effective, these methods focus on independent objects, where the modes of one object are independent of the modes of the other objects. In this paper, we focus on the more general interacting object setting for switching dynamical systems, where the per-object dynamics also depends on an unknown and dynamically changing subset of other objects and their modes. To this end, we propose a novel graph-based approach for switching dynamical systems, GRAph Switching dynamical Systems (GRASS), in which we use a dynamic graph to characterize interactions between objects and learn both intra-object and inter-object mode-switching behaviour. We introduce two new datasets for this setting, a synthesized ODE-driven particles dataset and a real-world Salsa Couple Dancing dataset. Experiments show that GRASS can consistently outperforms previous state-of-the-art methods.

Markov jump processes are continuous-time stochastic processes which describe dynamical systems evolving in discrete state spaces. These processes find wide application in the natural sciences and machine learning, but their inference is known to be far from trivial. In this work we introduce a methodology for zero-shot inference of Markov jump processes (MJPs), on bounded state spaces, from noisy and sparse observations, which consists of two components. First, a broad probability distribution over families of MJPs, as well as over possible observation times and noise mechanisms, with which we simulate a synthetic dataset of hidden MJPs and their noisy observation process. Second, a neural network model that processes subsets of the simulated observations, and that is trained to output the initial condition and rate matrix of the target MJP in a supervised way. We empirically demonstrate that one and the same (pretrained) model can infer, in a zero-shot fashion, hidden MJPs evolving in state spaces of different dimensionalities. Specifically, we infer MJPs which describe (i) discrete flashing ratchet systems, which are a type of Brownian motors, and the conformational dynamics in (ii) molecular simulations, (iii) experimental ion channel data and (iv) simple protein folding models. What is more, we show that our model performs on par with state-of-the-art models which are finetuned to the target datasets.

The performance of a language model has been shown to be effectively modeled as a power-law in its parameter count. Here we study the scaling behaviors of Routing Networks: architectures that conditionally use only a subset of their parameters while processing an input. For these models, parameter count and computational requirement form two independent axes along which an increase leads to better performance. In this work we derive and justify scaling laws defined on these two variables which generalize those known for standard language models and describe the performance of a wide range of routing architectures trained via three different techniques. Afterwards we provide two applications of these laws: first deriving an Effective Parameter Count along which all models scale at the same rate, and then using the scaling coefficients to give a quantitative comparison of the three routing techniques considered. Our analysis derives from an extensive evaluation of Routing Networks across five orders of magnitude of size, including models with hundreds of experts and hundreds of billions of parameters.

Node centralities play a pivotal role in network science, social network analysis, and recommender systems. In temporal data, static path-based centralities like closeness or betweenness can give misleading results about the true importance of nodes in a temporal graph. To address this issue, temporal generalizations of betweenness and closeness have been defined that are based on the shortest time-respecting paths between pairs of nodes. However, a major issue of those generalizations is that the calculation of such paths is computationally expensive. Addressing this issue, we study the application of De Bruijn Graph Neural Networks (DBGNN), a causality-aware graph neural network architecture, to predict temporal path-based centralities in time series data. We experimentally evaluate our approach in 13 temporal graphs from biological and social systems and show that it considerably improves the prediction of both betweenness and closeness centrality compared to a static Graph Convolutional Neural Network.

Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used to generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, including many scientific applications. Here, we develop a theoretical formulation for arbitrary discrete-state Markov processes in the forward diffusion process using exact (as opposed to variational) analysis. We relate the theory to the existing continuous-state Gaussian diffusion as well as other approaches to discrete diffusion, and identify the corresponding reverse-time stochastic process and score function in the continuous-time setting, and the reverse-time mapping in the discrete-time setting. As an example of this framework, we introduce ``Blackout Diffusion'', which learns to produce samples from an empty image instead of from noise. Numerical experiments on the CIFAR-10, Binarized MNIST, and CelebA datasets confirm the feasibility of our approach. Generalizing from specific (Gaussian) forward processes to discrete-state processes without a variational approximation sheds light on how to interpret diffusion models, which we discuss.

Signed networks allow us to model conflicting relationships and interactions, such as friend/enemy and support/oppose. These signed interactions happen in real-time. Modeling such dynamics of signed networks is crucial to understanding the evolution of polarization in the network and enabling effective prediction of the signed structure (i.e., link signs and signed weights) in the future. However, existing works have modeled either (static) signed networks or dynamic (unsigned) networks but not dynamic signed networks. Since both sign and dynamics inform the graph structure in different ways, it is non-trivial to model how to combine the two features. In this work, we propose a new Graph Neural Network (GNN)-based approach to model dynamic signed networks, named SEMBA: Signed link's Evolution using Memory modules and Balanced Aggregation. Here, the idea is to incorporate the signs of temporal interactions using separate modules guided by balance theory and to evolve the embeddings from a higher-order neighborhood. Experiments on 4 real-world datasets and 4 different tasks demonstrate that SEMBA consistently and significantly outperforms the baselines by up to 80% on the tasks of predicting signs of future links while matching the state-of-the-art performance on predicting the existence of these links in the future. We find that this improvement is due specifically to the superior performance of SEMBA on the minority negative class.

Graph Neural Networks (GNNs) have been popularly used for analyzing non-Euclidean data such as social network data and biological data. Despite their success, the design of graph neural networks requires a lot of manual work and domain knowledge. In this paper, we propose a Graph Neural Architecture Search method (GraphNAS for short) that enables automatic search of the best graph neural architecture based on reinforcement learning. Specifically, GraphNAS first uses a recurrent network to generate variable-length strings that describe the architectures of graph neural networks, and then trains the recurrent network with reinforcement learning to maximize the expected accuracy of the generated architectures on a validation data set. Extensive experimental results on node classification tasks in both transductive and inductive learning settings demonstrate that GraphNAS can achieve consistently better performance on the Cora, Citeseer, Pubmed citation network, and protein-protein interaction network. On node classification tasks, GraphNAS can design a novel network architecture that rivals the best human-invented architecture in terms of test set accuracy.

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.

Developing autonomous agents that can interact with changing environments is an open challenge in machine learning. Robustness is particularly important in these settings as agents are often fit offline on expert demonstrations but deployed online where they must generalize to the closed feedback loop within the environment. In this work, we explore the application of recurrent neural networks to tasks of this nature and understand how a parameterization of their recurrent connectivity influences robustness in closed-loop settings. Specifically, we represent the recurrent connectivity as a function of rank and sparsity and show both theoretically and empirically that modulating these two variables has desirable effects on network dynamics. The proposed low-rank, sparse connectivity induces an interpretable prior on the network that proves to be most amenable for a class of models known as closed-form continuous-time neural networks (CfCs). We find that CfCs with fewer parameters can outperform their full-rank, fully-connected counterparts in the online setting under distribution shift. This yields memory-efficient and robust agents while opening a new perspective on how we can modulate network dynamics through connectivity.

Recent studies have drawn attention to the untapped potential of the "star operation" (element-wise multiplication) in network design. While intuitive explanations abound, the foundational rationale behind its application remains largely unexplored. Our study attempts to reveal the star operation's ability to map inputs into high-dimensional, non-linear feature spaces -- akin to kernel tricks -- without widening the network. We further introduce StarNet, a simple yet powerful prototype, demonstrating impressive performance and low latency under compact network structure and efficient budget. Like stars in the sky, the star operation appears unremarkable but holds a vast universe of potential. Our work encourages further exploration across tasks, with codes available at https://github.com/ma-xu/Rewrite-the-Stars.

Systems of interacting objects often evolve under the influence of field effects that govern their dynamics, yet previous works have abstracted away from such effects, and assume that systems evolve in a vacuum. In this work, we focus on discovering these fields, and infer them from the observed dynamics alone, without directly observing them. We theorize the presence of latent force fields, and propose neural fields to learn them. Since the observed dynamics constitute the net effect of local object interactions and global field effects, recently popularized equivariant networks are inapplicable, as they fail to capture global information. To address this, we propose to disentangle local object interactions -- which are SE(n) equivariant and depend on relative states -- from external global field effects -- which depend on absolute states. We model interactions with equivariant graph networks, and combine them with neural fields in a novel graph network that integrates field forces. Our experiments show that we can accurately discover the underlying fields in charged particles settings, traffic scenes, and gravitational n-body problems, and effectively use them to learn the system and forecast future trajectories.

Living systems face both environmental complexity and limited access to free-energy resources. Survival under these conditions requires a control system that can activate, or deploy, available perception and action resources in a context specific way. We show here that when systems are described as executing active inference driven by the free-energy principle (and hence can be considered Bayesian prediction-error minimizers), their control flow systems can always be represented as tensor networks (TNs). We show how TNs as control systems can be implmented within the general framework of quantum topological neural networks, and discuss the implications of these results for modeling biological systems at multiple scales.

Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks follow a standard message-passing paradigm: at every layer, each node state is updated based on an aggregate of messages from its neighborhood. In this work, we propose a novel framework for training graph neural networks, where every node is viewed as a player that can choose to either 'listen', 'broadcast', 'listen and broadcast', or to 'isolate'. The standard message propagation scheme can then be viewed as a special case of this framework where every node 'listens and broadcasts' to all neighbors. Our approach offers a more flexible and dynamic message-passing paradigm, where each node can determine its own strategy based on their state, effectively exploring the graph topology while learning. We provide a theoretical analysis of the new message-passing scheme which is further supported by an extensive empirical analysis on a synthetic dataset and on real-world datasets.

Graph neural networks achieve high accuracy in link prediction by jointly leveraging graph topology and node attributes. Topology, however, is represented indirectly; state-of-the-art methods based on subgraph classification label nodes with distance to the target link, so that, although topological information is present, it is tempered by pooling. This makes it challenging to leverage features like loops and motifs associated with network formation mechanisms. We propose a link prediction algorithm based on a new pooling scheme called WalkPool. WalkPool combines the expressivity of topological heuristics with the feature-learning ability of neural networks. It summarizes a putative link by random walk probabilities of adjacent paths. Instead of extracting transition probabilities from the original graph, it computes the transition matrix of a "predictive" latent graph by applying attention to learned features; this may be interpreted as feature-sensitive topology fingerprinting. WalkPool can leverage unsupervised node features or be combined with GNNs and trained end-to-end. It outperforms state-of-the-art methods on all common link prediction benchmarks, both homophilic and heterophilic, with and without node attributes. Applying WalkPool to a set of unsupervised GNNs significantly improves prediction accuracy, suggesting that it may be used as a general-purpose graph pooling scheme.

As neural networks grow in scale, their training becomes both computationally demanding and rich in dynamics. Amidst the flourishing interest in these training dynamics, we present a novel observation: Parameters during training exhibit intrinsic correlations over time. Capitalizing on this, we introduce Correlation Mode Decomposition (CMD). This algorithm clusters the parameter space into groups, termed modes, that display synchronized behavior across epochs. This enables CMD to efficiently represent the training dynamics of complex networks, like ResNets and Transformers, using only a few modes. Moreover, test set generalization is enhanced. We introduce an efficient CMD variant, designed to run concurrently with training. Our experiments indicate that CMD surpasses the state-of-the-art method for compactly modeled dynamics on image classification. Our modeling can improve training efficiency and lower communication overhead, as shown by our preliminary experiments in the context of federated learning.

The Linear Representation Hypothesis (LRH) states that neural networks learn to encode concepts as directions in activation space, and a strong version of the LRH states that models learn only such encodings. In this paper, we present a counterexample to this strong LRH: when trained to repeat an input token sequence, gated recurrent neural networks (RNNs) learn to represent the token at each position with a particular order of magnitude, rather than a direction. These representations have layered features that are impossible to locate in distinct linear subspaces. To show this, we train interventions to predict and manipulate tokens by learning the scaling factor corresponding to each sequence position. These interventions indicate that the smallest RNNs find only this magnitude-based solution, while larger RNNs have linear representations. These findings strongly indicate that interpretability research should not be confined by the LRH.

Open-ended learning benefits immensely from the use of symbolic methods for goal representation as they offer ways to structure knowledge for efficient and transferable learning. However, the existing Hierarchical Reinforcement Learning (HRL) approaches relying on symbolic reasoning are often limited as they require a manual goal representation. The challenge in autonomously discovering a symbolic goal representation is that it must preserve critical information, such as the environment dynamics. In this paper, we propose a developmental mechanism for goal discovery via an emergent representation that abstracts (i.e., groups together) sets of environment states that have similar roles in the task. We introduce a Feudal HRL algorithm that concurrently learns both the goal representation and a hierarchical policy. The algorithm uses symbolic reachability analysis for neural networks to approximate the transition relation among sets of states and to refine the goal representation. We evaluate our approach on complex navigation tasks, showing the learned representation is interpretable, transferrable and results in data efficient learning.

Magnetic Resonance Imaging can produce detailed images of the anatomy and physiology of the human body that can assist doctors in diagnosing and treating pathologies such as tumours. However, MRI suffers from very long acquisition times that make it susceptible to patient motion artifacts and limit its potential to deliver dynamic treatments. Conventional approaches such as Parallel Imaging and Compressed Sensing allow for an increase in MRI acquisition speed by reconstructing MR images from sub-sampled MRI data acquired using multiple receiver coils. Recent advancements in Deep Learning combined with Parallel Imaging and Compressed Sensing techniques have the potential to produce high-fidelity reconstructions from highly accelerated MRI data. In this work we present a novel Deep Learning-based Inverse Problem solver applied to the task of Accelerated MRI Reconstruction, called the Recurrent Variational Network (RecurrentVarNet), by exploiting the properties of Convolutional Recurrent Neural Networks and unrolled algorithms for solving Inverse Problems. The RecurrentVarNet consists of multiple recurrent blocks, each responsible for one iteration of the unrolled variational optimization scheme for solving the inverse problem of multi-coil Accelerated MRI Reconstruction. Contrary to traditional approaches, the optimization steps are performed in the observation domain (k-space) instead of the image domain. Each block of the RecurrentVarNet refines the observed k-space and comprises a data consistency term and a recurrent unit which takes as input a learned hidden state and the prediction of the previous block. Our proposed method achieves new state of the art qualitative and quantitative reconstruction results on 5-fold and 10-fold accelerated data from a public multi-coil brain dataset, outperforming previous conventional and deep learning-based approaches.

Domain adaptation framework of GANs has achieved great progress in recent years as a main successful approach of training contemporary GANs in the case of very limited training data. In this work, we significantly improve this framework by proposing an extremely compact parameter space for fine-tuning the generator. We introduce a novel domain-modulation technique that allows to optimize only 6 thousand-dimensional vector instead of 30 million weights of StyleGAN2 to adapt to a target domain. We apply this parameterization to the state-of-art domain adaptation methods and show that it has almost the same expressiveness as the full parameter space. Additionally, we propose a new regularization loss that considerably enhances the diversity of the fine-tuned generator. Inspired by the reduction in the size of the optimizing parameter space we consider the problem of multi-domain adaptation of GANs, i.e. setting when the same model can adapt to several domains depending on the input query. We propose the HyperDomainNet that is a hypernetwork that predicts our parameterization given the target domain. We empirically confirm that it can successfully learn a number of domains at once and may even generalize to unseen domains. Source code can be found at https://github.com/MACderRu/HyperDomainNet

We provide an optimization-based framework to perform counterfactual analysis in a dynamic model with hidden states. Our framework is grounded in the ``abduction, action, and prediction'' approach to answer counterfactual queries and handles two key challenges where (1) the states are hidden and (2) the model is dynamic. Recognizing the lack of knowledge on the underlying causal mechanism and the possibility of infinitely many such mechanisms, we optimize over this space and compute upper and lower bounds on the counterfactual quantity of interest. Our work brings together ideas from causality, state-space models, simulation, and optimization, and we apply it on a breast cancer case study. To the best of our knowledge, we are the first to compute lower and upper bounds on a counterfactual query in a dynamic latent-state model.

We argue that the theory and practice of diffusion-based generative models are currently unnecessarily convoluted and seek to remedy the situation by presenting a design space that clearly separates the concrete design choices. This lets us identify several changes to both the sampling and training processes, as well as preconditioning of the score networks. Together, our improvements yield new state-of-the-art FID of 1.79 for CIFAR-10 in a class-conditional setting and 1.97 in an unconditional setting, with much faster sampling (35 network evaluations per image) than prior designs. To further demonstrate their modular nature, we show that our design changes dramatically improve both the efficiency and quality obtainable with pre-trained score networks from previous work, including improving the FID of a previously trained ImageNet-64 model from 2.07 to near-SOTA 1.55, and after re-training with our proposed improvements to a new SOTA of 1.36.

Neural networks have achieved tremendous success in a large variety of applications. However, their memory footprint and computational demand can render them impractical in application settings with limited hardware or energy resources. In this work, we propose a novel algorithm to find efficient low-rank subnetworks. Remarkably, these subnetworks are determined and adapted already during the training phase and the overall time and memory resources required by both training and evaluating them are significantly reduced. The main idea is to restrict the weight matrices to a low-rank manifold and to update the low-rank factors rather than the full matrix during training. To derive training updates that are restricted to the prescribed manifold, we employ techniques from dynamic model order reduction for matrix differential equations. This allows us to provide approximation, stability, and descent guarantees. Moreover, our method automatically and dynamically adapts the ranks during training to achieve the desired approximation accuracy. The efficiency of the proposed method is demonstrated through a variety of numerical experiments on fully-connected and convolutional networks.

Recent advances in Neural Architecture Search (NAS) which extract specialized hardware-aware configurations (a.k.a. "sub-networks") from a hardware-agnostic "super-network" have become increasingly popular. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still largely under-explored. For example, some recent network morphism techniques allow a super-network to be trained once and then have hardware-specific networks extracted from it as needed. These methods decouple the super-network training from the sub-network search and thus decrease the computational burden of specializing to different hardware platforms. We propose a comprehensive system that automatically and efficiently finds sub-networks from a pre-trained super-network that are optimized to different performance metrics and hardware configurations. By combining novel search tactics and algorithms with intelligent use of predictors, we significantly decrease the time needed to find optimal sub-networks from a given super-network. Further, our approach does not require the super-network to be refined for the target task a priori, thus allowing it to interface with any super-network. We demonstrate through extensive experiments that our system works seamlessly with existing state-of-the-art super-network training methods in multiple domains. Moreover, we show how novel search tactics paired with evolutionary algorithms can accelerate the search process for ResNet50, MobileNetV3 and Transformer while maintaining objective space Pareto front diversity and demonstrate an 8x faster search result than the state-of-the-art Bayesian optimization WeakNAS approach.

Modelling various spatio-temporal dependencies is the key to recognising human actions in skeleton sequences. Most existing methods excessively relied on the design of traversal rules or graph topologies to draw the dependencies of the dynamic joints, which is inadequate to reflect the relationships of the distant yet important joints. Furthermore, due to the locally adopted operations, the important long-range temporal information is therefore not well explored in existing works. To address this issue, in this work we propose LSTA-Net: a novel Long short-term Spatio-Temporal Aggregation Network, which can effectively capture the long/short-range dependencies in a spatio-temporal manner. We devise our model into a pure factorised architecture which can alternately perform spatial feature aggregation and temporal feature aggregation. To improve the feature aggregation effect, a channel-wise attention mechanism is also designed and employed. Extensive experiments were conducted on three public benchmark datasets, and the results suggest that our approach can capture both long-and-short range dependencies in the space and time domain, yielding higher results than other state-of-the-art methods. Code available at https://github.com/tailin1009/LSTA-Net.

Discovering the underlying relationships among variables from temporal observations has been a longstanding challenge in numerous scientific disciplines, including biology, finance, and climate science. The dynamics of such systems are often best described using continuous-time stochastic processes. Unfortunately, most existing structure learning approaches assume that the underlying process evolves in discrete-time and/or observations occur at regular time intervals. These mismatched assumptions can often lead to incorrect learned structures and models. In this work, we introduce a novel structure learning method, SCOTCH, which combines neural stochastic differential equations (SDE) with variational inference to infer a posterior distribution over possible structures. This continuous-time approach can naturally handle both learning from and predicting observations at arbitrary time points. Theoretically, we establish sufficient conditions for an SDE and SCOTCH to be structurally identifiable, and prove its consistency under infinite data limits. Empirically, we demonstrate that our approach leads to improved structure learning performance on both synthetic and real-world datasets compared to relevant baselines under regular and irregular sampling intervals.

We describe a novel approach for developing realistic digital models of dynamic range compressors for digital audio production by analyzing their analog prototypes. While realistic digital dynamic compressors are potentially useful for many applications, the design process is challenging because the compressors operate nonlinearly over long time scales. Our approach is based on the structured state space sequence model (S4), as implementing the state-space model (SSM) has proven to be efficient at learning long-range dependencies and is promising for modeling dynamic range compressors. We present in this paper a deep learning model with S4 layers to model the Teletronix LA-2A analog dynamic range compressor. The model is causal, executes efficiently in real time, and achieves roughly the same quality as previous deep-learning models but with fewer parameters.

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.

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.

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.

Modelling interactions is critical in learning complex dynamical systems, namely systems of interacting objects with highly non-linear and time-dependent behaviour. A large class of such systems can be formalized as geometric graphs, i.e., graphs with nodes positioned in the Euclidean space given an arbitrarily chosen global coordinate system, for instance vehicles in a traffic scene. Notwithstanding the arbitrary global coordinate system, the governing dynamics of the respective dynamical systems are invariant to rotations and translations, also known as Galilean invariance. As ignoring these invariances leads to worse generalization, in this work we propose local coordinate frames per node-object to induce roto-translation invariance to the geometric graph of the interacting dynamical system. Further, the local coordinate frames allow for a natural definition of anisotropic filtering in graph neural networks. Experiments in traffic scenes, 3D motion capture, and colliding particles demonstrate that the proposed approach comfortably outperforms the recent state-of-the-art.

We introduce a modern Hopfield network with continuous states and a corresponding update rule. The new Hopfield network can store exponentially (with the dimension of the associative space) many patterns, retrieves the pattern with one update, and has exponentially small retrieval errors. It has three types of energy minima (fixed points of the update): (1) global fixed point averaging over all patterns, (2) metastable states averaging over a subset of patterns, and (3) fixed points which store a single pattern. The new update rule is equivalent to the attention mechanism used in transformers. This equivalence enables a characterization of the heads of transformer models. These heads perform in the first layers preferably global averaging and in higher layers partial averaging via metastable states. The new modern Hopfield network can be integrated into deep learning architectures as layers to allow the storage of and access to raw input data, intermediate results, or learned prototypes. These Hopfield layers enable new ways of deep learning, beyond fully-connected, convolutional, or recurrent networks, and provide pooling, memory, association, and attention mechanisms. We demonstrate the broad applicability of the Hopfield layers across various domains. Hopfield layers improved state-of-the-art on three out of four considered multiple instance learning problems as well as on immune repertoire classification with several hundreds of thousands of instances. On the UCI benchmark collections of small classification tasks, where deep learning methods typically struggle, Hopfield layers yielded a new state-of-the-art when compared to different machine learning methods. Finally, Hopfield layers achieved state-of-the-art on two drug design datasets. The implementation is available at: https://github.com/ml-jku/hopfield-layers

Markov processes are widely used mathematical models for describing dynamic systems in various fields. However, accurately simulating large-scale systems at long time scales is computationally expensive due to the short time steps required for accurate integration. In this paper, we introduce an inference process that maps complex systems into a simplified representational space and models large jumps in time. To achieve this, we propose Time-lagged Information Bottleneck (T-IB), a principled objective rooted in information theory, which aims to capture relevant temporal features while discarding high-frequency information to simplify the simulation task and minimize the inference error. Our experiments demonstrate that T-IB learns information-optimal representations for accurately modeling the statistical properties and dynamics of the original process at a selected time lag, outperforming existing time-lagged dimensionality reduction methods.

Many graph algorithms can be viewed as sets of rules that are iteratively applied, with the number of iterations dependent on the size and complexity of the input graph. Existing machine learning architectures often struggle to represent these algorithmic decisions as discrete state transitions. Therefore, we propose a novel framework: GraphFSA (Graph Finite State Automaton). GraphFSA is designed to learn a finite state automaton that runs on each node of a given graph. We test GraphFSA on cellular automata problems, showcasing its abilities in a straightforward algorithmic setting. For a comprehensive empirical evaluation of our framework, we create a diverse range of synthetic problems. As our main application, we then focus on learning more elaborate graph algorithms. Our findings suggest that GraphFSA exhibits strong generalization and extrapolation abilities, presenting an alternative approach to represent these algorithms.

State density distribution, in contrast to worst-case reachability, can be leveraged for safety-related problems to better quantify the likelihood of the risk for potentially hazardous situations. In this work, we propose a data-driven method to compute the density distribution of reachable states for nonlinear and even black-box systems. Our semi-supervised approach learns system dynamics and the state density jointly from trajectory data, guided by the fact that the state density evolution follows the Liouville partial differential equation. With the help of neural network reachability tools, our approach can estimate the set of all possible future states as well as their density. Moreover, we could perform online safety verification with probability ranges for unsafe behaviors to occur. We use an extensive set of experiments to show that our learned solution can produce a much more accurate estimate on density distribution, and can quantify risks less conservatively and flexibly comparing with worst-case analysis.

Recurrent neural networks (RNNs) are widely used throughout neuroscience as models of local neural activity. Many properties of single RNNs are well characterized theoretically, but experimental neuroscience has moved in the direction of studying multiple interacting areas, and RNN theory needs to be likewise extended. We take a constructive approach towards this problem, leveraging tools from nonlinear control theory and machine learning to characterize when combinations of stable RNNs will themselves be stable. Importantly, we derive conditions which allow for massive feedback connections between interacting RNNs. We parameterize these conditions for easy optimization using gradient-based techniques, and show that stability-constrained "networks of networks" can perform well on challenging sequential-processing benchmark tasks. Altogether, our results provide a principled approach towards understanding distributed, modular function in the brain.

Prediction tasks over nodes and edges in networks require careful effort in engineering features used by learning algorithms. Recent research in the broader field of representation learning has led to significant progress in automating prediction by learning the features themselves. However, present feature learning approaches are not expressive enough to capture the diversity of connectivity patterns observed in networks. Here we propose node2vec, an algorithmic framework for learning continuous feature representations for nodes in networks. In node2vec, we learn a mapping of nodes to a low-dimensional space of features that maximizes the likelihood of preserving network neighborhoods of nodes. We define a flexible notion of a node's network neighborhood and design a biased random walk procedure, which efficiently explores diverse neighborhoods. Our algorithm generalizes prior work which is based on rigid notions of network neighborhoods, and we argue that the added flexibility in exploring neighborhoods is the key to learning richer representations. We demonstrate the efficacy of node2vec over existing state-of-the-art techniques on multi-label classification and link prediction in several real-world networks from diverse domains. Taken together, our work represents a new way for efficiently learning state-of-the-art task-independent representations in complex networks.

Random walks are widely used for mining networks due to the computational efficiency of computing them. For instance, graph representation learning learns a d-dimensional embedding space, so that the nodes that tend to co-occur on random walks (a proxy of being in the same network neighborhood) are close in the embedding space. Specific local network topology (i.e., structure) influences the co-occurrence of nodes on random walks, so random walks of limited length capture only partial topological information, hence diminishing the performance of downstream methods. We explicitly capture all topological neighborhood information and improve performance by introducing orbit adjacencies that quantify the adjacencies of two nodes as co-occurring on a given pair of graphlet orbits, which are symmetric positions on graphlets (small, connected, non-isomorphic, induced subgraphs of a large network). Importantly, we mathematically prove that random walks on up to k nodes capture only a subset of all the possible orbit adjacencies for up to k-node graphlets. Furthermore, we enable orbit adjacency-based analysis of networks by developing an efficient GRaphlet-orbit ADjacency COunter (GRADCO), which exhaustively computes all 28 orbit adjacency matrices for up to four-node graphlets. Note that four-node graphlets suffice, because real networks are usually small-world. In large networks on around 20,000 nodes, GRADCOcomputesthe28matricesinminutes. Onsixrealnetworksfromvarious domains, we compare the performance of node-label predictors obtained by using the network embeddings based on our orbit adjacencies to those based on random walks. We find that orbit adjacencies, which include those unseen by random walks, outperform random walk-based adjacencies, demonstrating the importance of the inclusion of the topological neighborhood information that is unseen by random walks.

Koopman representations aim to learn features of nonlinear dynamical systems (NLDS) which lead to linear dynamics in the latent space. Theoretically, such features can be used to simplify many problems in modeling and control of NLDS. In this work we study autoencoder formulations of this problem, and different ways they can be used to model dynamics, specifically for future state prediction over long horizons. We discover several limitations of predicting future states in the latent space and propose an inference-time mechanism, which we refer to as Periodic Reencoding, for faithfully capturing long term dynamics. We justify this method both analytically and empirically via experiments in low and high dimensional NLDS.

Graphs have often been used to answer questions about the interaction between real-world entities by taking advantage of their capacity to represent complex topologies. Complex networks are known to be graphs that capture such non-trivial topologies; they are able to represent human phenomena such as epidemic processes, the dynamics of populations, and the urbanization of cities. The investigation of complex networks has been extrapolated to many fields of science, with particular emphasis on computing techniques, including artificial intelligence. In such a case, the analysis of the interaction between entities of interest is transposed to the internal learning of algorithms, a paradigm whose investigation is able to expand the state of the art in Computer Science. By exploring this paradigm, this thesis puts together complex networks and machine learning techniques to improve the understanding of the human phenomena observed in pandemics, pendular migration, and street networks. Accordingly, we contribute with: (i) a new neural network architecture capable of modeling dynamic processes observed in spatial and temporal data with applications in epidemics propagation, weather forecasting, and patient monitoring in intensive care units; (ii) a machine-learning methodology for analyzing and predicting links in the scope of human mobility between all the cities of Brazil; and, (iii) techniques for identifying inconsistencies in the urban planning of cities while tracking the most influential vertices, with applications over Brazilian and worldwide cities. We obtained results sustained by sound evidence of advances to the state of the art in artificial intelligence, rigorous formalisms, and ample experimentation. Our findings rely upon real-world applications in a range of domains, demonstrating the applicability of our methodologies.

We introduce Graph-Induced Sum-Product Networks (GSPNs), a new probabilistic framework for graph representation learning that can tractably answer probabilistic queries. Inspired by the computational trees induced by vertices in the context of message-passing neural networks, we build hierarchies of sum-product networks (SPNs) where the parameters of a parent SPN are learnable transformations of the a-posterior mixing probabilities of its children's sum units. Due to weight sharing and the tree-shaped computation graphs of GSPNs, we obtain the efficiency and efficacy of deep graph networks with the additional advantages of a probabilistic model. We show the model's competitiveness on scarce supervision scenarios, under missing data, and for graph classification in comparison to popular neural models. We complement the experiments with qualitative analyses on hyper-parameters and the model's ability to answer probabilistic queries.

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.

Diffusion models (DMs) represent state-of-the-art generative models for continuous inputs. DMs work by constructing a Stochastic Differential Equation (SDE) in the input space (ie, position space), and using a neural network to reverse it. In this work, we introduce a novel generative modeling framework grounded in phase space dynamics, where a phase space is defined as {an augmented space encompassing both position and velocity.} Leveraging insights from Stochastic Optimal Control, we construct a path measure in the phase space that enables efficient sampling. {In contrast to DMs, our framework demonstrates the capability to generate realistic data points at an early stage of dynamics propagation.} This early prediction sets the stage for efficient data generation by leveraging additional velocity information along the trajectory. On standard image generation benchmarks, our model yields favorable performance over baselines in the regime of small Number of Function Evaluations (NFEs). Furthermore, our approach rivals the performance of diffusion models equipped with efficient sampling techniques, underscoring its potential as a new tool generative modeling.

Deep neural networks have become increasingly of interest in dynamical system prediction, but out-of-distribution generalization and long-term stability still remains challenging. In this work, we treat the domain parameters of dynamical systems as factors of variation of the data generating process. By leveraging ideas from supervised disentanglement and causal factorization, we aim to separate the domain parameters from the dynamics in the latent space of generative models. In our experiments we model dynamics both in phase space and in video sequences and conduct rigorous OOD evaluations. Results indicate that disentangled VAEs adapt better to domain parameters spaces that were not present in the training data. At the same time, disentanglement can improve the long-term and out-of-distribution predictions of state-of-the-art models in video sequences.

Inferring music time structures has a broad range of applications in music production, processing and analysis. Scholars have proposed various methods to analyze different aspects of time structures, such as beat, downbeat, tempo and meter. Many state-of-the-art (SOFA) methods, however, are computationally expensive. This makes them inapplicable in real-world industrial settings where the scale of the music collections can be millions. This paper proposes a new state space and a semi-Markov model for music time structure analysis. The proposed approach turns the commonly used 2D state spaces into a 1D model through a jump-back reward strategy. It reduces the state spaces size drastically. We then utilize the proposed method for causal, joint beat, downbeat, tempo, and meter tracking, and compare it against several previous methods. The proposed method delivers similar performance with the SOFA joint causal models with a much smaller state space and a more than 30 times speedup.

Graph neural networks (GNNs) emerged recently as a standard toolkit for learning from data on graphs. Current GNN designing works depend on immense human expertise to explore different message-passing mechanisms, and require manual enumeration to determine the proper message-passing depth. Inspired by the strong searching capability of neural architecture search (NAS) in CNN, this paper proposes Graph Neural Architecture Search (GNAS) with novel-designed search space. The GNAS can automatically learn better architecture with the optimal depth of message passing on the graph. Specifically, we design Graph Neural Architecture Paradigm (GAP) with tree-topology computation procedure and two types of fine-grained atomic operations (feature filtering and neighbor aggregation) from message-passing mechanism to construct powerful graph network search space. Feature filtering performs adaptive feature selection, and neighbor aggregation captures structural information and calculates neighbors' statistics. Experiments show that our GNAS can search for better GNNs with multiple message-passing mechanisms and optimal message-passing depth. The searched network achieves remarkable improvement over state-of-the-art manual designed and search-based GNNs on five large-scale datasets at three classical graph tasks. Codes can be found at https://github.com/phython96/GNAS-MP.

Inverted bottleneck layers, which are built upon depthwise convolutions, have been the predominant building blocks in state-of-the-art object detection models on mobile devices. In this work, we investigate the optimality of this design pattern over a broad range of mobile accelerators by revisiting the usefulness of regular convolutions. We discover that regular convolutions are a potent component to boost the latency-accuracy trade-off for object detection on accelerators, provided that they are placed strategically in the network via neural architecture search. By incorporating regular convolutions in the search space and directly optimizing the network architectures for object detection, we obtain a family of object detection models, MobileDets, that achieve state-of-the-art results across mobile accelerators. On the COCO object detection task, MobileDets outperform MobileNetV3+SSDLite by 1.7 mAP at comparable mobile CPU inference latencies. MobileDets also outperform MobileNetV2+SSDLite by 1.9 mAP on mobile CPUs, 3.7 mAP on Google EdgeTPU, 3.4 mAP on Qualcomm Hexagon DSP and 2.7 mAP on Nvidia Jetson GPU without increasing latency. Moreover, MobileDets are comparable with the state-of-the-art MnasFPN on mobile CPUs even without using the feature pyramid, and achieve better mAP scores on both EdgeTPUs and DSPs with up to 2x speedup. Code and models are available in the TensorFlow Object Detection API: https://github.com/tensorflow/models/tree/master/research/object_detection.

The search for heavy resonances beyond the Standard Model (BSM) is a key objective at the LHC. While the recent use of advanced deep neural networks for boosted-jet tagging significantly enhances the sensitivity of dedicated searches, it is limited to specific final states, leaving vast potential BSM phase space underexplored. We introduce a novel experimental method, Signature-Oriented Pre-training for Heavy-resonance ObservatioN (Sophon), which leverages deep learning to cover an extensive number of boosted final states. Pre-trained on the comprehensive JetClass-II dataset, the Sophon model learns intricate jet signatures, ensuring the optimal constructions of various jet tagging discriminates and enabling high-performance transfer learning capabilities. We show that the method can not only push widespread model-specific searches to their sensitivity frontier, but also greatly improve model-agnostic approaches, accelerating LHC resonance searches in a broad sense.

Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this hierarchy has propelled significant advances in GNN analysis and architecture developments, it suffers from several significant limitations. These include a complex definition that lacks direct guidance for model improvement and a WL hierarchy that is too coarse to study current GNNs. This paper introduces an alternative expressive power hierarchy based on the ability of GNNs to calculate equivariant polynomials of a certain degree. As a first step, we provide a full characterization of all equivariant graph polynomials by introducing a concrete basis, significantly generalizing previous results. Each basis element corresponds to a specific multi-graph, and its computation over some graph data input corresponds to a tensor contraction problem. Second, we propose algorithmic tools for evaluating the expressiveness of GNNs using tensor contraction sequences, and calculate the expressive power of popular GNNs. Finally, we enhance the expressivity of common GNN architectures by adding polynomial features or additional operations / aggregations inspired by our theory. These enhanced GNNs demonstrate state-of-the-art results in experiments across multiple graph learning benchmarks.

Many real-world systems exhibit temporal, dynamic behaviors, which are captured as time series of complex agent interactions. To perform temporal reasoning, current methods primarily encode temporal dynamics through simple sequence-based models. However, in general these models fail to efficiently capture the full spectrum of rich dynamics in the input, since the dynamics is not uniformly distributed. In particular, relevant information might be harder to extract and computing power is wasted for processing all individual timesteps, even if they contain no significant changes or no new information. Here we propose TimeGraphs, a novel approach that characterizes dynamic interactions as a hierarchical temporal graph, diverging from traditional sequential representations. Our approach models the interactions using a compact graph-based representation, enabling adaptive reasoning across diverse time scales. Adopting a self-supervised method, TimeGraphs constructs a multi-level event hierarchy from a temporal input, which is then used to efficiently reason about the unevenly distributed dynamics. This construction process is scalable and incremental to accommodate streaming data. We evaluate TimeGraphs on multiple datasets with complex, dynamic agent interactions, including a football simulator, the Resistance game, and the MOMA human activity dataset. The results demonstrate both robustness and efficiency of TimeGraphs on a range of temporal reasoning tasks. Our approach obtains state-of-the-art performance and leads to a performance increase of up to 12.2% on event prediction and recognition tasks over current approaches. Our experiments further demonstrate a wide array of capabilities including zero-shot generalization, robustness in case of data sparsity, and adaptability to streaming data flow.

This work presents a novel algorithm that integrates a data-efficient function approximator with reinforcement learning in continuous state spaces. An online and incremental algorithm capable of learning from a single pass through data, called Incremental Gaussian Mixture Network (IGMN), was employed as a sample-efficient function approximator for the joint state and Q-values space, all in a single model, resulting in a concise and data-efficient algorithm, i.e., a reinforcement learning algorithm that learns from very few interactions with the environment. Results are analyzed to explain the properties of the obtained algorithm, and it is observed that the use of the IGMN function approximator brings some important advantages to reinforcement learning in relation to conventional neural networks trained by gradient descent methods.

The recovery of time-varying graph signals is a fundamental problem with numerous applications in sensor networks and forecasting in time series. Effectively capturing the spatio-temporal information in these signals is essential for the downstream tasks. Previous studies have used the smoothness of the temporal differences of such graph signals as an initial assumption. Nevertheless, this smoothness assumption could result in a degradation of performance in the corresponding application when the prior does not hold. In this work, we relax the requirement of this hypothesis by including a learning module. We propose a Time Graph Neural Network (TimeGNN) for the recovery of time-varying graph signals. Our algorithm uses an encoder-decoder architecture with a specialized loss composed of a mean squared error function and a Sobolev smoothness operator.TimeGNN shows competitive performance against previous methods in real datasets.

Much has been said about observability in system theory and control; however, it has been recently that observability in complex networks has seriously attracted the attention of researchers. This paper examines the state-of-the-art and discusses some issues raised due to "complexity" and "stochasticity". These unresolved issues call for a new practical methodology. For stochastic systems, a degree of observability may be defined and the observability problem is not a binary (i.e., yes-no) question anymore. Here, we propose to employ a goal-seeking system to play a supervisory role in the network. Hence, improving the degree of observability would be a valid objective for the supervisory system. Towards this goal, the supervisor dynamically optimizes the observation process by reconfiguring the sensory parts in the network. A cognitive dynamic system is suggested as a proper choice for the supervisory system. In this framework, the network itself is viewed as the environment with which the cognitive dynamic system interacts. Computer experiments confirm the potential of the proposed approach for addressing some of the issues raised in networks due to complexity and stochasticity.

We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

Optimization problems over dynamic networks have been extensively studied and widely used in the past decades to formulate numerous real-world problems. However, (1) traditional optimization-based approaches do not scale to large networks, and (2) the design of good heuristics or approximation algorithms often requires significant manual trial-and-error. In this work, we argue that data-driven strategies can automate this process and learn efficient algorithms without compromising optimality. To do so, we present network control problems through the lens of reinforcement learning and propose a graph network-based framework to handle a broad class of problems. Instead of naively computing actions over high-dimensional graph elements, e.g., edges, we propose a bi-level formulation where we (1) specify a desired next state via RL, and (2) solve a convex program to best achieve it, leading to drastically improved scalability and performance. We further highlight a collection of desirable features to system designers, investigate design decisions, and present experiments on real-world control problems showing the utility, scalability, and flexibility of our framework.

We tackle the challenge of large-scale network intervention for guiding excitatory point processes, such as infectious disease spread or traffic congestion control. Our model-based reinforcement learning utilizes neural ODEs to capture how the networked excitatory point processes will evolve subject to the time-varying changes in network topology. Our approach incorporates Gradient-Descent based Model Predictive Control (GD-MPC), offering policy flexibility to accommodate prior knowledge and constraints. To address the intricacies of planning and overcome the high dimensionality inherent to such decision-making problems, we design an Amortize Network Interventions (ANI) framework, allowing for the pooling of optimal policies from history and other contexts, while ensuring a permutation equivalent property. This property enables efficient knowledge transfer and sharing across diverse contexts. Our approach has broad applications, from curbing infectious disease spread to reducing carbon emissions through traffic light optimization, and thus has the potential to address critical societal and environmental challenges.

We revisit the structure learning problem for dynamic Bayesian networks and propose a method that simultaneously estimates contemporaneous (intra-slice) and time-lagged (inter-slice) relationships between variables in a time-series. Our approach is score-based, and revolves around minimizing a penalized loss subject to an acyclicity constraint. To solve this problem, we leverage a recent algebraic result characterizing the acyclicity constraint as a smooth equality constraint. The resulting algorithm, which we call DYNOTEARS, outperforms other methods on simulated data, especially in high-dimensions as the number of variables increases. We also apply this algorithm on real datasets from two different domains, finance and molecular biology, and analyze the resulting output. Compared to state-of-the-art methods for learning dynamic Bayesian networks, our method is both scalable and accurate on real data. The simple formulation and competitive performance of our method make it suitable for a variety of problems where one seeks to learn connections between variables across time.

Exposing meaningful and interpretable neural interactions is critical to understanding neural circuits. Inferred neural interactions from neural signals primarily reflect functional interactions. In a long experiment, subject animals may experience different stages defined by the experiment, stimuli, or behavioral states, and hence functional interactions can change over time. To model dynamically changing functional interactions, prior work employs state-switching generalized linear models with hidden Markov models (i.e., HMM-GLMs). However, we argue they lack biological plausibility, as functional interactions are shaped and confined by the underlying anatomical connectome. Here, we propose a novel prior-informed state-switching GLM. We introduce both a Gaussian prior and a one-hot prior over the GLM in each state. The priors are learnable. We will show that the learned prior should capture the state-constant interaction, shedding light on the underlying anatomical connectome and revealing more likely physical neuron interactions. The state-dependent interaction modeled by each GLM offers traceability to capture functional variations across multiple brain states. Our methods effectively recover true interaction structures in simulated data, achieve the highest predictive likelihood with real neural datasets, and render interaction structures and hidden states more interpretable when applied to real neural data.

Message-passing graph neural networks (MPNNs) emerged as powerful tools for processing graph-structured input. However, they operate on a fixed input graph structure, ignoring potential noise and missing information. Furthermore, their local aggregation mechanism can lead to problems such as over-squashing and limited expressive power in capturing relevant graph structures. Existing solutions to these challenges have primarily relied on heuristic methods, often disregarding the underlying data distribution. Hence, devising principled approaches for learning to infer graph structures relevant to the given prediction task remains an open challenge. In this work, leveraging recent progress in exact and differentiable k-subset sampling, we devise probabilistically rewired MPNNs (PR-MPNNs), which learn to add relevant edges while omitting less beneficial ones. For the first time, our theoretical analysis explores how PR-MPNNs enhance expressive power, and we identify precise conditions under which they outperform purely randomized approaches. Empirically, we demonstrate that our approach effectively mitigates issues like over-squashing and under-reaching. In addition, on established real-world datasets, our method exhibits competitive or superior predictive performance compared to traditional MPNN models and recent graph transformer architectures.

Effective control and prediction of dynamical systems often require appropriate handling of continuous-time and discrete, event-triggered processes. Stochastic hybrid systems (SHSs), common across engineering domains, provide a formalism for dynamical systems subject to discrete, possibly stochastic, state jumps and multi-modal continuous-time flows. Despite the versatility and importance of SHSs across applications, a general procedure for the explicit learning of both discrete events and multi-mode continuous dynamics remains an open problem. This work introduces Neural Hybrid Automata (NHAs), a recipe for learning SHS dynamics without a priori knowledge on the number of modes and inter-modal transition dynamics. NHAs provide a systematic inference method based on normalizing flows, neural differential equations and self-supervision. We showcase NHAs on several tasks, including mode recovery and flow learning in systems with stochastic transitions, and end-to-end learning of hierarchical robot controllers.

Recently, unsupervised representation learning (URL) has improved the sample efficiency of Reinforcement Learning (RL) by pretraining a model from a large unlabeled dataset. The underlying principle of these methods is to learn temporally predictive representations by predicting future states in the latent space. However, an important challenge of this approach is the representational collapse, where the subspace of the latent representations collapses into a low-dimensional manifold. To address this issue, we propose a novel URL framework that causally predicts future states while increasing the dimension of the latent manifold by decorrelating the features in the latent space. Through extensive empirical studies, we demonstrate that our framework effectively learns predictive representations without collapse, which significantly improves the sample efficiency of state-of-the-art URL methods on the Atari 100k benchmark. The code is available at https://github.com/dojeon-ai/SimTPR.

Constructing states from sequences of observations is an important component of reinforcement learning agents. One solution for state construction is to use recurrent neural networks. Back-propagation through time (BPTT), and real-time recurrent learning (RTRL) are two popular gradient-based methods for recurrent learning. BPTT requires complete trajectories of observations before it can compute the gradients and is unsuitable for online updates. RTRL can do online updates but scales poorly to large networks. In this paper, we propose two constraints that make RTRL scalable. We show that by either decomposing the network into independent modules or learning the network in stages, we can make RTRL scale linearly with the number of parameters. Unlike prior scalable gradient estimation algorithms, such as UORO and Truncated-BPTT, our algorithms do not add noise or bias to the gradient estimate. Instead, they trade off the functional capacity of the network for computationally efficient learning. We demonstrate the effectiveness of our approach over Truncated-BPTT on a prediction benchmark inspired by animal learning and by doing policy evaluation of pre-trained policies for Atari 2600 games.

We propose the convergent graph solver (CGS), a deep learning method that learns iterative mappings to predict the properties of a graph system at its stationary state (fixed point) with guaranteed convergence. CGS systematically computes the fixed points of a target graph system and decodes them to estimate the stationary properties of the system without the prior knowledge of existing solvers or intermediate solutions. The forward propagation of CGS proceeds in three steps: (1) constructing the input dependent linear contracting iterative maps, (2) computing the fixed-points of the linear maps, and (3) decoding the fixed-points to estimate the properties. The contractivity of the constructed linear maps guarantees the existence and uniqueness of the fixed points following the Banach fixed point theorem. To train CGS efficiently, we also derive a tractable analytical expression for its gradient by leveraging the implicit function theorem. We evaluate the performance of CGS by applying it to various network-analytic and graph benchmark problems. The results indicate that CGS has competitive capabilities for predicting the stationary properties of graph systems, irrespective of whether the target systems are linear or non-linear. CGS also shows high performance for graph classification problems where the existence or the meaning of a fixed point is hard to be clearly defined, which highlights the potential of CGS as a general graph neural network architecture.

Accurately predicting road networks from satellite images requires a global understanding of the network topology. We propose to capture such high-level information by introducing a graph-based framework that simulates the addition of sequences of graph edges using a reinforcement learning (RL) approach. In particular, given a partially generated graph associated with a satellite image, an RL agent nominates modifications that maximize a cumulative reward. As opposed to standard supervised techniques that tend to be more restricted to commonly used surrogate losses, these rewards can be based on various complex, potentially non-continuous, metrics of interest. This yields more power and flexibility to encode problem-dependent knowledge. Empirical results on several benchmark datasets demonstrate enhanced performance and increased high-level reasoning about the graph topology when using a tree-based search. We further highlight the superiority of our approach under substantial occlusions by introducing a new synthetic benchmark dataset for this task.

Generative models inspired by dynamical transport of measure -- such as flows and diffusions -- construct a continuous-time map between two probability densities. Conventionally, one of these is the target density, only accessible through samples, while the other is taken as a simple base density that is data-agnostic. In this work, using the framework of stochastic interpolants, we formalize how to couple the base and the target densities. This enables us to incorporate information about class labels or continuous embeddings to construct dynamical transport maps that serve as conditional generative models. We show that these transport maps can be learned by solving a simple square loss regression problem analogous to the standard independent setting. We demonstrate the usefulness of constructing dependent couplings in practice through experiments in super-resolution and in-painting.

Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectional samples that are uncorrelated over time, rather than full trajectories of samples. In order to better understand the systems under observation, we would like to learn a model of the underlying process that allows us to propagate samples in time and thereby simulate entire individual trajectories. In this work, we propose Action Matching, a method for learning a rich family of dynamics using only independent samples from its time evolution. We derive a tractable training objective, which does not rely on explicit assumptions about the underlying dynamics and does not require back-propagation through differential equations or optimal transport solvers. Inspired by connections with optimal transport, we derive extensions of Action Matching to learn stochastic differential equations and dynamics involving creation and destruction of probability mass. Finally, we showcase applications of Action Matching by achieving competitive performance in a diverse set of experiments from biology, physics, and generative modeling.

We propose a learning algorithm for local routing policies that needs only a few data samples obtained from a single graph while generalizing to all random graphs in a standard model of wireless networks. We thus solve the all-pairs near-shortest path problem by training deep neural networks (DNNs) that efficiently and scalably learn routing policies that are local, i.e., they only consider node states and the states of neighboring nodes. Remarkably, one of these DNNs we train learns a policy that exactly matches the performance of greedy forwarding; another generally outperforms greedy forwarding. Our algorithm design exploits network domain knowledge in several ways: First, in the selection of input features and, second, in the selection of a ``seed graph'' and subsamples from its shortest paths. The leverage of domain knowledge provides theoretical explainability of why the seed graph and node subsampling suffice for learning that is efficient, scalable, and generalizable. Simulation-based results on uniform random graphs with diverse sizes and densities empirically corroborate that using samples generated from a few routing paths in a modest-sized seed graph quickly learns a model that is generalizable across (almost) all random graphs in the wireless network model.

Time series are the primary data type used to record dynamic system measurements and generated in great volume by both physical sensors and online processes (virtual sensors). Time series analytics is therefore crucial to unlocking the wealth of information implicit in available data. With the recent advancements in graph neural networks (GNNs), there has been a surge in GNN-based approaches for time series analysis. These approaches can explicitly model inter-temporal and inter-variable relationships, which traditional and other deep neural network-based methods struggle to do. In this survey, we provide a comprehensive review of graph neural networks for time series analysis (GNN4TS), encompassing four fundamental dimensions: forecasting, classification, anomaly detection, and imputation. Our aim is to guide designers and practitioners to understand, build applications, and advance research of GNN4TS. At first, we provide a comprehensive task-oriented taxonomy of GNN4TS. Then, we present and discuss representative research works and introduce mainstream applications of GNN4TS. A comprehensive discussion of potential future research directions completes the survey. This survey, for the first time, brings together a vast array of knowledge on GNN-based time series research, highlighting foundations, practical applications, and opportunities of graph neural networks for time series analysis.

We consider dense, associative neural-networks trained with no supervision and we investigate their computational capabilities analytically, via a statistical-mechanics approach, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as the quality and quantity of the training dataset and the network storage, valid in the limit of large network size and structureless datasets. Moreover, we establish a bridge between macroscopic observables standardly used in statistical mechanics and loss functions typically used in the machine learning. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate neural networks in general.

Learning the behavior of large agent populations is an important task for numerous research areas. Although the field of multi-agent reinforcement learning (MARL) has made significant progress towards solving these systems, solutions for many agents often remain computationally infeasible and lack theoretical guarantees. Mean Field Games (MFGs) address both of these issues and can be extended to Graphon MFGs (GMFGs) to include network structures between agents. Despite their merits, the real world applicability of GMFGs is limited by the fact that graphons only capture dense graphs. Since most empirically observed networks show some degree of sparsity, such as power law graphs, the GMFG framework is insufficient for capturing these network topologies. Thus, we introduce the novel concept of Graphex MFGs (GXMFGs) which builds on the graph theoretical concept of graphexes. Graphexes are the limiting objects to sparse graph sequences that also have other desirable features such as the small world property. Learning equilibria in these games is challenging due to the rich and sparse structure of the underlying graphs. To tackle these challenges, we design a new learning algorithm tailored to the GXMFG setup. This hybrid graphex learning approach leverages that the system mainly consists of a highly connected core and a sparse periphery. After defining the system and providing a theoretical analysis, we state our learning approach and demonstrate its learning capabilities on both synthetic graphs and real-world networks. This comparison shows that our GXMFG learning algorithm successfully extends MFGs to a highly relevant class of hard, realistic learning problems that are not accurately addressed by current MARL and MFG methods.

Traffic forecasting has emerged as a core component of intelligent transportation systems. However, timely accurate traffic forecasting, especially long-term forecasting, still remains an open challenge due to the highly nonlinear and dynamic spatial-temporal dependencies of traffic flows. In this paper, we propose a novel paradigm of Spatial-Temporal Transformer Networks (STTNs) that leverages dynamical directed spatial dependencies and long-range temporal dependencies to improve the accuracy of long-term traffic forecasting. Specifically, we present a new variant of graph neural networks, named spatial transformer, by dynamically modeling directed spatial dependencies with self-attention mechanism to capture realtime traffic conditions as well as the directionality of traffic flows. Furthermore, different spatial dependency patterns can be jointly modeled with multi-heads attention mechanism to consider diverse relationships related to different factors (e.g. similarity, connectivity and covariance). On the other hand, the temporal transformer is utilized to model long-range bidirectional temporal dependencies across multiple time steps. Finally, they are composed as a block to jointly model the spatial-temporal dependencies for accurate traffic prediction. Compared to existing works, the proposed model enables fast and scalable training over a long range spatial-temporal dependencies. Experiment results demonstrate that the proposed model achieves competitive results compared with the state-of-the-arts, especially forecasting long-term traffic flows on real-world PeMS-Bay and PeMSD7(M) datasets.

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.

Reasoning from sequences of raw sensory data is a ubiquitous problem across fields ranging from medical devices to robotics. These problems often involve using long sequences of raw sensor data (e.g. magnetometers, piezoresistors) to predict sequences of desirable physical quantities (e.g. force, inertial measurements). While classical approaches are powerful for locally-linear prediction problems, they often fall short when using real-world sensors. These sensors are typically non-linear, are affected by extraneous variables (e.g. vibration), and exhibit data-dependent drift. For many problems, the prediction task is exacerbated by small labeled datasets since obtaining ground-truth labels requires expensive equipment. In this work, we present Hierarchical State-Space Models (HiSS), a conceptually simple, new technique for continuous sequential prediction. HiSS stacks structured state-space models on top of each other to create a temporal hierarchy. Across six real-world sensor datasets, from tactile-based state prediction to accelerometer-based inertial measurement, HiSS outperforms state-of-the-art sequence models such as causal Transformers, LSTMs, S4, and Mamba by at least 23% on MSE. Our experiments further indicate that HiSS demonstrates efficient scaling to smaller datasets and is compatible with existing data-filtering techniques. Code, datasets and videos can be found on https://hiss-csp.github.io.

Learning graph generative models over latent spaces has received less attention compared to models that operate on the original data space and has so far demonstrated lacklustre performance. We present GLAD a latent space graph generative model. Unlike most previous latent space graph generative models, GLAD operates on a discrete latent space that preserves to a significant extent the discrete nature of the graph structures making no unnatural assumptions such as latent space continuity. We learn the prior of our discrete latent space by adapting diffusion bridges to its structure. By operating over an appropriately constructed latent space we avoid relying on decompositions that are often used in models that operate in the original data space. We present experiments on a series of graph benchmark datasets which clearly show the superiority of the discrete latent space and obtain state of the art graph generative performance, making GLAD the first latent space graph generative model with competitive performance. Our source code is published at: https://github.com/v18nguye/GLAD.

We investigate causal computations taking sequences of inputs to sequences of outputs where the nth output depends on the first n inputs only. We model these in category theory via a construction taking a Cartesian category C to another category St(C) with a novel trace-like operation called "delayed trace", which misses yanking and dinaturality axioms of the usual trace. The delayed trace operation provides a feedback mechanism in St(C) with an implicit guardedness guarantee. When C is equipped with a Cartesian differential operator, we construct a differential operator for St(C) using an abstract version of backpropagation through time, a technique from machine learning based on unrolling of functions. This obtains a swath of properties for backpropagation through time, including a chain rule and Schwartz theorem. Our differential operator is also able to compute the derivative of a stateful network without requiring the network to be unrolled.

In this paper we show how tensor networks help in developing explainability of machine learning algorithms. Specifically, we develop an unsupervised clustering algorithm based on Matrix Product States (MPS) and apply it in the context of a real use-case of adversary-generated threat intelligence. Our investigation proves that MPS rival traditional deep learning models such as autoencoders and GANs in terms of performance, while providing much richer model interpretability. Our approach naturally facilitates the extraction of feature-wise probabilities, Von Neumann Entropy, and mutual information, offering a compelling narrative for classification of anomalies and fostering an unprecedented level of transparency and interpretability, something fundamental to understand the rationale behind artificial intelligence decisions.

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.

Generating graph-structured data requires learning the underlying distribution of graphs. Yet, this is a challenging problem, and the previous graph generative methods either fail to capture the permutation-invariance property of graphs or cannot sufficiently model the complex dependency between nodes and edges, which is crucial for generating real-world graphs such as molecules. To overcome such limitations, we propose a novel score-based generative model for graphs with a continuous-time framework. Specifically, we propose a new graph diffusion process that models the joint distribution of the nodes and edges through a system of stochastic differential equations (SDEs). Then, we derive novel score matching objectives tailored for the proposed diffusion process to estimate the gradient of the joint log-density with respect to each component, and introduce a new solver for the system of SDEs to efficiently sample from the reverse diffusion process. We validate our graph generation method on diverse datasets, on which it either achieves significantly superior or competitive performance to the baselines. Further analysis shows that our method is able to generate molecules that lie close to the training distribution yet do not violate the chemical valency rule, demonstrating the effectiveness of the system of SDEs in modeling the node-edge relationships. Our code is available at https://github.com/harryjo97/GDSS.

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.

We consider dense, associative neural-networks trained by a teacher (i.e., with supervision) and we investigate their computational capabilities analytically, via statistical-mechanics of spin glasses, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as quality and quantity of the training dataset, network storage and noise, that is valid in the limit of large network size and structureless datasets: these networks may work in a ultra-storage regime (where they can handle a huge amount of patterns, if compared with shallow neural networks) or in a ultra-detection regime (where they can perform pattern recognition at prohibitive signal-to-noise ratios, if compared with shallow neural networks). Guided by the random theory as a reference framework, we also test numerically learning, storing and retrieval capabilities shown by these networks on structured datasets as MNist and Fashion MNist. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate supervised learning in neural networks, beyond the shallow limit, in general.

Temporal graphs are widely used to model dynamic systems with time-varying interactions. In real-world scenarios, the underlying mechanisms of generating future interactions in dynamic systems are typically governed by a set of recurring substructures within the graph, known as temporal motifs. Despite the success and prevalence of current temporal graph neural networks (TGNN), it remains uncertain which temporal motifs are recognized as the significant indications that trigger a certain prediction from the model, which is a critical challenge for advancing the explainability and trustworthiness of current TGNNs. To address this challenge, we propose a novel approach, called Temporal Motifs Explainer (TempME), which uncovers the most pivotal temporal motifs guiding the prediction of TGNNs. Derived from the information bottleneck principle, TempME extracts the most interaction-related motifs while minimizing the amount of contained information to preserve the sparsity and succinctness of the explanation. Events in the explanations generated by TempME are verified to be more spatiotemporally correlated than those of existing approaches, providing more understandable insights. Extensive experiments validate the superiority of TempME, with up to 8.21% increase in terms of explanation accuracy across six real-world datasets and up to 22.96% increase in boosting the prediction Average Precision of current TGNNs.

Automatic methods for generating state-of-the-art neural network architectures without human experts have generated significant attention recently. This is because of the potential to remove human experts from the design loop which can reduce costs and decrease time to model deployment. Neural architecture search (NAS) techniques have improved significantly in their computational efficiency since the original NAS was proposed. This reduction in computation is enabled via weight sharing such as in Efficient Neural Architecture Search (ENAS). However, recently a body of work confirms our discovery that ENAS does not do significantly better than random search with weight sharing, contradicting the initial claims of the authors. We provide an explanation for this phenomenon by investigating the interpretability of the ENAS controller's hidden state. We find models sampled from identical controller hidden states have no correlation with various graph similarity metrics, so no notion of structural similarity is learned. This failure mode implies the RNN controller does not condition on past architecture choices. Lastly, we propose a solution to this failure mode by forcing the controller's hidden state to encode pasts decisions by training it with a memory buffer of previously sampled architectures. Doing this improves hidden state interpretability by increasing the correlation between controller hidden states and graph similarity metrics.

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.

It has been shown that a message passing neural networks (MPNNs), a popular family of neural networks for graph-structured data, are at most as expressive as the first-order Weisfeiler-Leman (1-WL) graph isomorphism test, which has motivated the development of more expressive architectures. In this work, we analyze if the limited expressiveness is actually a limiting factor for MPNNs and other WL-based models in standard graph datasets. Interestingly, we find that the expressiveness of WL is sufficient to identify almost all graphs in most datasets. Moreover, we find that the classification accuracy upper bounds are often close to 100\%. Furthermore, we find that simple WL-based neural networks and several MPNNs can be fitted to several datasets. In sum, we conclude that the performance of WL/MPNNs is not limited by their expressiveness in practice.

Sequential VAEs have been successfully considered for many high-dimensional time series modelling problems, with many variant models relying on discrete-time mechanisms such as recurrent neural networks (RNNs). On the other hand, continuous-time methods have recently gained attraction, especially in the context of irregularly-sampled time series, where they can better handle the data than discrete-time methods. One such class are Gaussian process variational autoencoders (GPVAEs), where the VAE prior is set as a Gaussian process (GP). However, a major limitation of GPVAEs is that it inherits the cubic computational cost as GPs, making it unattractive to practioners. In this work, we leverage the equivalent discrete state space representation of Markovian GPs to enable linear time GPVAE training via Kalman filtering and smoothing. We show on a variety of high-dimensional temporal and spatiotemporal tasks that our method performs favourably compared to existing approaches whilst being computationally highly scalable.

The presence of linear paths in parameter space between two different network solutions in certain cases, i.e., linear mode connectivity (LMC), has garnered interest from both theoretical and practical fronts. There has been significant research that either practically designs algorithms catered for connecting networks by adjusting for the permutation symmetries as well as some others that more theoretically construct paths through which networks can be connected. Yet, the core reasons for the occurrence of LMC, when in fact it does occur, in the highly non-convex loss landscapes of neural networks are far from clear. In this work, we take a step towards understanding it by providing a model of how the loss landscape needs to behave topographically for LMC (or the lack thereof) to manifest. Concretely, we present a `mountainside and ridge' perspective that helps to neatly tie together different geometric features that can be spotted in the loss landscape along the training runs. We also complement this perspective by providing a theoretical analysis of the barrier height, for which we provide empirical support, and which additionally extends as a faithful predictor of layer-wise LMC. We close with a toy example that provides further intuition on how barriers arise in the first place, all in all, showcasing the larger aim of the work -- to provide a working model of the landscape and its topography for the occurrence of LMC.

Recently, partial Bayesian neural networks (pBNNs), which only consider a subset of the parameters to be stochastic, were shown to perform competitively with full Bayesian neural networks. However, pBNNs are often multi-modal in the latent-variable space and thus challenging to approximate with parametric models. To address this problem, we propose an efficient sampling-based training strategy, wherein the training of a pBNN is formulated as simulating a Feynman--Kac model. We then describe variations of sequential Monte Carlo samplers that allow us to simultaneously estimate the parameters and the latent posterior distribution of this model at a tractable computational cost. We show on various synthetic and real-world datasets that our proposed training scheme outperforms the state of the art in terms of predictive performance.

In bipartite networks, community structures are restricted to being disassortative, in that nodes of one type are grouped according to common patterns of connection with nodes of the other type. This makes the stochastic block model (SBM), a highly flexible generative model for networks with block structure, an intuitive choice for bipartite community detection. However, typical formulations of the SBM do not make use of the special structure of bipartite networks. Here we introduce a Bayesian nonparametric formulation of the SBM and a corresponding algorithm to efficiently find communities in bipartite networks which parsimoniously chooses the number of communities. The biSBM improves community detection results over general SBMs when data are noisy, improves the model resolution limit by a factor of 2, and expands our understanding of the complicated optimization landscape associated with community detection tasks. A direct comparison of certain terms of the prior distributions in the biSBM and a related high-resolution hierarchical SBM also reveals a counterintuitive regime of community detection problems, populated by smaller and sparser networks, where nonhierarchical models outperform their more flexible counterpart.

Multiple types of inference are available for probabilistic graphical models, e.g., marginal, maximum-a-posteriori, and even marginal maximum-a-posteriori. Which one do researchers mean when they talk about ``planning as inference''? There is no consistency in the literature, different types are used, and their ability to do planning is further entangled with specific approximations or additional constraints. In this work we use the variational framework to show that, just like all commonly used types of inference correspond to different weightings of the entropy terms in the variational problem, planning corresponds exactly to a different set of weights. This means that all the tricks of variational inference are readily applicable to planning. We develop an analogue of loopy belief propagation that allows us to perform approximate planning in factored-state Markov decisions processes without incurring intractability due to the exponentially large state space. The variational perspective shows that the previous types of inference for planning are only adequate in environments with low stochasticity, and allows us to characterize each type by its own merits, disentangling the type of inference from the additional approximations that its practical use requires. We validate these results empirically on synthetic MDPs and tasks posed in the International Planning Competition.

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.

A graph homomorphism is a map between two graphs that preserves adjacency relations. We consider the problem of sampling a random graph homomorphism from a graph into a large network. We propose two complementary MCMC algorithms for sampling random graph homomorphisms and establish bounds on their mixing times and the concentration of their time averages. Based on our sampling algorithms, we propose a novel framework for network data analysis that circumvents some of the drawbacks in methods based on independent and neighborhood sampling. Various time averages of the MCMC trajectory give us various computable observables, including well-known ones such as homomorphism density and average clustering coefficient and their generalizations. Furthermore, we show that these network observables are stable with respect to a suitably renormalized cut distance between networks. We provide various examples and simulations demonstrating our framework through synthetic networks. We also demonstrate the performance of our framework on the tasks of network clustering and subgraph classification on the Facebook100 dataset and on Word Adjacency Networks of a set of classic novels.

Modeling and estimating mixed memberships for overlapping unipartite un-weighted networks has been well studied in recent years. However, to our knowledge, there is no model for a more general case, the overlapping bipartite weighted networks. To close this gap, we introduce a novel model, the Bipartite Mixed Membership Distribution-Free (BiMMDF) model. Our model allows an adjacency matrix to follow any distribution as long as its expectation has a block structure related to node membership. In particular, BiMMDF can model overlapping bipartite signed networks and it is an extension of many previous models, including the popular mixed membership stochastic blcokmodels. An efficient algorithm with a theoretical guarantee of consistent estimation is applied to fit BiMMDF. We then obtain the separation conditions of BiMMDF for different distributions. Furthermore, we also consider missing edges for sparse networks. The advantage of BiMMDF is demonstrated in extensive synthetic networks and eight real-world networks.

Understanding the properties of neural networks trained via stochastic gradient descent (SGD) is at the heart of the theory of deep learning. In this work, we take a mean-field view, and consider a two-layer ReLU network trained via SGD for a univariate regularized regression problem. Our main result is that SGD is biased towards a simple solution: at convergence, the ReLU network implements a piecewise linear map of the inputs, and the number of "knot" points - i.e., points where the tangent of the ReLU network estimator changes - between two consecutive training inputs is at most three. In particular, as the number of neurons of the network grows, the SGD dynamics is captured by the solution of a gradient flow and, at convergence, the distribution of the weights approaches the unique minimizer of a related free energy, which has a Gibbs form. Our key technical contribution consists in the analysis of the estimator resulting from this minimizer: we show that its second derivative vanishes everywhere, except at some specific locations which represent the "knot" points. We also provide empirical evidence that knots at locations distinct from the data points might occur, as predicted by our theory.

Knowledge about the hidden factors that determine particular system dynamics is crucial for both explaining them and pursuing goal-directed interventions. Inferring these factors from time series data without supervision remains an open challenge. Here, we focus on spatiotemporal processes, including wave propagation and weather dynamics, for which we assume that universal causes (e.g. physics) apply throughout space and time. A recently introduced DIstributed SpatioTemporal graph Artificial Neural network Architecture (DISTANA) is used and enhanced to learn such processes, requiring fewer parameters and achieving significantly more accurate predictions compared to temporal convolutional neural networks and other related approaches. We show that DISTANA, when combined with a retrospective latent state inference principle called active tuning, can reliably derive location-respective hidden causal factors. In a current weather prediction benchmark, DISTANA infers our planet's land-sea mask solely by observing temperature dynamics and, meanwhile, uses the self inferred information to improve its own future temperature predictions.

The Schr\"odinger Bridge (SB) problem offers a powerful framework for combining optimal transport and diffusion models. A promising recent approach to solve the SB problem is the Iterative Markovian Fitting (IMF) procedure, which alternates between Markovian and reciprocal projections of continuous-time stochastic processes. However, the model built by the IMF procedure has a long inference time due to using many steps of numerical solvers for stochastic differential equations. To address this limitation, we propose a novel Discrete-time IMF (D-IMF) procedure in which learning of stochastic processes is replaced by learning just a few transition probabilities in discrete time. Its great advantage is that in practice it can be naturally implemented using the Denoising Diffusion GAN (DD-GAN), an already well-established adversarial generative modeling technique. We show that our D-IMF procedure can provide the same quality of unpaired domain translation as the IMF, using only several generation steps instead of hundreds. We provide the code at https://github.com/Daniil-Selikhanovych/ASBM.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

We present a unified representation for actionable spatial perception: 3D Dynamic Scene Graphs. Scene graphs are directed graphs where nodes represent entities in the scene (e.g. objects, walls, rooms), and edges represent relations (e.g. inclusion, adjacency) among nodes. Dynamic scene graphs (DSGs) extend this notion to represent dynamic scenes with moving agents (e.g. humans, robots), and to include actionable information that supports planning and decision-making (e.g. spatio-temporal relations, topology at different levels of abstraction). Our second contribution is to provide the first fully automatic Spatial PerceptIon eNgine(SPIN) to build a DSG from visual-inertial data. We integrate state-of-the-art techniques for object and human detection and pose estimation, and we describe how to robustly infer object, robot, and human nodes in crowded scenes. To the best of our knowledge, this is the first paper that reconciles visual-inertial SLAM and dense human mesh tracking. Moreover, we provide algorithms to obtain hierarchical representations of indoor environments (e.g. places, structures, rooms) and their relations. Our third contribution is to demonstrate the proposed spatial perception engine in a photo-realistic Unity-based simulator, where we assess its robustness and expressiveness. Finally, we discuss the implications of our proposal on modern robotics applications. 3D Dynamic Scene Graphs can have a profound impact on planning and decision-making, human-robot interaction, long-term autonomy, and scene prediction. A video abstract is available at https://youtu.be/SWbofjhyPzI

We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data. Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.

Artificial neural networks suffer from catastrophic forgetting when they are sequentially trained on multiple tasks. To overcome this problem, we present a novel approach based on task-conditioned hypernetworks, i.e., networks that generate the weights of a target model based on task identity. Continual learning (CL) is less difficult for this class of models thanks to a simple key feature: instead of recalling the input-output relations of all previously seen data, task-conditioned hypernetworks only require rehearsing task-specific weight realizations, which can be maintained in memory using a simple regularizer. Besides achieving state-of-the-art performance on standard CL benchmarks, additional experiments on long task sequences reveal that task-conditioned hypernetworks display a very large capacity to retain previous memories. Notably, such long memory lifetimes are achieved in a compressive regime, when the number of trainable hypernetwork weights is comparable or smaller than target network size. We provide insight into the structure of low-dimensional task embedding spaces (the input space of the hypernetwork) and show that task-conditioned hypernetworks demonstrate transfer learning. Finally, forward information transfer is further supported by empirical results on a challenging CL benchmark based on the CIFAR-10/100 image datasets.

Temporal networks have been widely used to model real-world complex systems such as financial systems and e-commerce systems. In a temporal network, the joint neighborhood of a set of nodes often provides crucial structural information useful for predicting whether they may interact at a certain time. However, recent representation learning methods for temporal networks often fail to extract such information or depend on online construction of structural features, which is time-consuming. To address the issue, this work proposes Neighborhood-Aware Temporal network model (NAT). For each node in the network, NAT abandons the commonly-used one-single-vector-based representation while adopting a novel dictionary-type neighborhood representation. Such a dictionary representation records a downsampled set of the neighboring nodes as keys, and allows fast construction of structural features for a joint neighborhood of multiple nodes. We also design a dedicated data structure termed N-cache to support parallel access and update of those dictionary representations on GPUs. NAT gets evaluated over seven real-world large-scale temporal networks. NAT not only outperforms all cutting-edge baselines by averaged 1.2% and 4.2% in transductive and inductive link prediction accuracy, respectively, but also keeps scalable by achieving a speed-up of 4.1-76.7x against the baselines that adopt joint structural features and achieves a speed-up of 1.6-4.0x against the baselines that cannot adopt those features. The link to the code: https: //github.com/Graph-COM/Neighborhood-Aware-Temporal-Network.

In the multiple unmanned aerial vehicle (UAV)- assisted downlink communication, it is challenging for UAV base stations (UAV BSs) to realize trajectory design and resource assignment in unknown environments. The cooperation and competition between UAV BSs in the communication network leads to a Markov game problem. Multi-agent reinforcement learning is a significant solution for the above decision-making. However, there are still many common issues, such as the instability of the system and low utilization of historical data, that limit its application. In this paper, a novel graph-attention multi-agent trust region (GA-MATR) reinforcement learning framework is proposed to solve the multi-UAV assisted communication problem. Graph recurrent network is introduced to process and analyze complex topology of the communication network, so as to extract useful information and patterns from observational information. The attention mechanism provides additional weighting for conveyed information, so that the critic network can accurately evaluate the value of behavior for UAV BSs. This provides more reliable feedback signals and helps the actor network update the strategy more effectively. Ablation simulations indicate that the proposed approach attains improved convergence over the baselines. UAV BSs learn the optimal communication strategies to achieve their maximum cumulative rewards. Additionally, multi-agent trust region method with monotonic convergence provides an estimated Nash equilibrium for the multi-UAV assisted communication Markov game.

Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented in the Euclidean space. However, there is an increasing number of applications where data are generated from non-Euclidean domains and are represented as graphs with complex relationships and interdependency between objects. The complexity of graph data has imposed significant challenges on existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph data have emerged. In this survey, we provide a comprehensive overview of graph neural networks (GNNs) in data mining and machine learning fields. We propose a new taxonomy to divide the state-of-the-art graph neural networks into four categories, namely recurrent graph neural networks, convolutional graph neural networks, graph autoencoders, and spatial-temporal graph neural networks. We further discuss the applications of graph neural networks across various domains and summarize the open source codes, benchmark data sets, and model evaluation of graph neural networks. Finally, we propose potential research directions in this rapidly growing field.

Unsupervised representation learning for dynamic graphs has attracted a lot of research attention in recent years. Compared with static graph, the dynamic graph is a comprehensive embodiment of both the intrinsic stable characteristics of nodes and the time-related dynamic preference. However, existing methods generally mix these two types of information into a single representation space, which may lead to poor explanation, less robustness, and a limited ability when applied to different downstream tasks. To solve the above problems, in this paper, we propose a novel disenTangled representation learning framework for discrete-time Dynamic graphs, namely DyTed. We specially design a temporal-clips contrastive learning task together with a structure contrastive learning to effectively identify the time-invariant and time-varying representations respectively. To further enhance the disentanglement of these two types of representation, we propose a disentanglement-aware discriminator under an adversarial learning framework from the perspective of information theory. Extensive experiments on Tencent and five commonly used public datasets demonstrate that DyTed, as a general framework that can be applied to existing methods, achieves state-of-the-art performance on various downstream tasks, as well as be more robust against noise.

Sequential learning paradigms pose challenges for gradient-based deep learning due to difficulties incorporating new data and retaining prior knowledge. While Gaussian processes elegantly tackle these problems, they struggle with scalability and handling rich inputs, such as images. To address these issues, we introduce a technique that converts neural networks from weight space to function space, through a dual parameterization. Our parameterization offers: (i) a way to scale function-space methods to large data sets via sparsification, (ii) retention of prior knowledge when access to past data is limited, and (iii) a mechanism to incorporate new data without retraining. Our experiments demonstrate that we can retain knowledge in continual learning and incorporate new data efficiently. We further show its strengths in uncertainty quantification and guiding exploration in model-based RL. Further information and code is available on the project website.

A prominent paradigm for graph neural networks is based on the message-passing framework. In this framework, information communication is realized only between neighboring nodes. The challenge of approaches that use this paradigm is to ensure efficient and accurate long-distance communication between nodes, as deep convolutional networks are prone to oversmoothing. In this paper, we present a novel method based on time derivative graph diffusion (TIDE) to overcome these structural limitations of the message-passing framework. Our approach allows for optimizing the spatial extent of diffusion across various tasks and network channels, thus enabling medium and long-distance communication efficiently. Furthermore, we show that our architecture design also enables local message-passing and thus inherits from the capabilities of local message-passing approaches. We show that on both widely used graph benchmarks and synthetic mesh and graph datasets, the proposed framework outperforms state-of-the-art methods by a significant margin

We introduce the FRactional-Order graph Neural Dynamical network (FROND), a new continuous graph neural network (GNN) framework. Unlike traditional continuous GNNs that rely on integer-order differential equations, FROND employs the Caputo fractional derivative to leverage the non-local properties of fractional calculus. This approach enables the capture of long-term dependencies in feature updates, moving beyond the Markovian update mechanisms in conventional integer-order models and offering enhanced capabilities in graph representation learning. We offer an interpretation of the node feature updating process in FROND from a non-Markovian random walk perspective when the feature updating is particularly governed by a diffusion process. We demonstrate analytically that oversmoothing can be mitigated in this setting. Experimentally, we validate the FROND framework by comparing the fractional adaptations of various established integer-order continuous GNNs, demonstrating their consistently improved performance and underscoring the framework's potential as an effective extension to enhance traditional continuous GNNs. The code is available at https://github.com/zknus/ICLR2024-FROND.

Recent progress in Graph Neural Networks has resulted in wide adoption by many applications, including recommendation systems. The reason for Graph Neural Networks' superiority over other approaches is that many problems in recommendation systems can be naturally modeled as graphs, where nodes can be either users or items and edges represent preference relationships. In current Graph Neural Network approaches, nodes are represented with a static vector learned at training time. This static vector might only be suitable to capture some of the nuances of users or items they define. To overcome this limitation, we propose using a recently proposed model inspired by category theory: Sheaf Neural Networks. Sheaf Neural Networks, and its connected Laplacian, can address the previous problem by associating every node (and edge) with a vector space instead than a single vector. The vector space representation is richer and allows picking the proper representation at inference time. This approach can be generalized for different related tasks on graphs and achieves state-of-the-art performance in terms of F1-Score@N in collaborative filtering and Hits@20 in link prediction. For collaborative filtering, the approach is evaluated on the MovieLens 100K with a 5.1% improvement, on MovieLens 1M with a 5.4% improvement and on Book-Crossing with a 2.8% improvement, while for link prediction on the ogbl-ddi dataset with a 1.6% refinement with respect to the respective baselines.

We study the learning dynamics of self-predictive learning for reinforcement learning, a family of algorithms that learn representations by minimizing the prediction error of their own future latent representations. Despite its recent empirical success, such algorithms have an apparent defect: trivial representations (such as constants) minimize the prediction error, yet it is obviously undesirable to converge to such solutions. Our central insight is that careful designs of the optimization dynamics are critical to learning meaningful representations. We identify that a faster paced optimization of the predictor and semi-gradient updates on the representation, are crucial to preventing the representation collapse. Then in an idealized setup, we show self-predictive learning dynamics carries out spectral decomposition on the state transition matrix, effectively capturing information of the transition dynamics. Building on the theoretical insights, we propose bidirectional self-predictive learning, a novel self-predictive algorithm that learns two representations simultaneously. We examine the robustness of our theoretical insights with a number of small-scale experiments and showcase the promise of the novel representation learning algorithm with large-scale experiments.

Sequential recommendation aims to estimate the dynamic user preferences and sequential dependencies among historical user behaviors. Although Transformer-based models have proven to be effective for sequential recommendation, they suffer from the inference inefficiency problem stemming from the quadratic computational complexity of attention operators, especially for long behavior sequences. Inspired by the recent success of state space models (SSMs), we propose Mamba4Rec, which is the first work to explore the potential of selective SSMs for efficient sequential recommendation. Built upon the basic Mamba block which is a selective SSM with an efficient hardware-aware parallel algorithm, we design a series of sequential modeling techniques to further promote model performance while maintaining inference efficiency. Through experiments on public datasets, we demonstrate how Mamba4Rec effectively tackles the effectiveness-efficiency dilemma, outperforming both RNN- and attention-based baselines in terms of both effectiveness and efficiency. The code is available at https://github.com/chengkai-liu/Mamba4Rec.

Given a stationary state-space model that relates a sequence of hidden states and corresponding measurements or observations, Bayesian filtering provides a principled statistical framework for inferring the posterior distribution of the current state given all measurements up to the present time. For example, the Apollo lunar module implemented a Kalman filter to infer its location from a sequence of earth-based radar measurements and land safely on the moon. To perform Bayesian filtering, we require a measurement model that describes the conditional distribution of each observation given state. The Kalman filter takes this measurement model to be linear, Gaussian. Here we show how a nonlinear, Gaussian approximation to the distribution of state given observation can be used in conjunction with Bayes' rule to build a nonlinear, non-Gaussian measurement model. The resulting approach, called the Discriminative Kalman Filter (DKF), retains fast closed-form updates for the posterior. We argue there are many cases where the distribution of state given measurement is better-approximated as Gaussian, especially when the dimensionality of measurements far exceeds that of states and the Bernstein-von Mises theorem applies. Online neural decoding for brain-computer interfaces provides a motivating example, where filtering incorporates increasingly detailed measurements of neural activity to provide users control over external devices. Within the BrainGate2 clinical trial, the DKF successfully enabled three volunteers with quadriplegia to control an on-screen cursor in real-time using mental imagery alone. Participant "T9" used the DKF to type out messages on a tablet PC.

Motivated by the paradigm of reservoir computing, we consider randomly initialized controlled ResNets defined as Euler-discretizations of neural controlled differential equations (Neural CDEs), a unified architecture which enconpasses both RNNs and ResNets. We show that in the infinite-width-depth limit and under proper scaling, these architectures converge weakly to Gaussian processes indexed on some spaces of continuous paths and with kernels satisfying certain partial differential equations (PDEs) varying according to the choice of activation function, extending the results of Hayou (2022); Hayou & Yang (2023) to the controlled and homogeneous case. In the special, homogeneous, case where the activation is the identity, we show that the equation reduces to a linear PDE and the limiting kernel agrees with the signature kernel of Salvi et al. (2021a). We name this new family of limiting kernels neural signature kernels. Finally, we show that in the infinite-depth regime, finite-width controlled ResNets converge in distribution to Neural CDEs with random vector fields which, depending on whether the weights are shared across layers, are either time-independent and Gaussian or behave like a matrix-valued Brownian motion.

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.