Daily Papers

Decoding methods for large language models often trade-off between diversity of outputs and parallelism of computation. Methods such as beam search and Gumbel top-k sampling can guarantee a different output for each element of the beam, but are not easy to parallelize. Alternatively, methods such as temperature sampling and its modifications (top-k sampling, nucleus sampling, typical decoding, and others), are embarrassingly parallel, but have no guarantees about duplicate samples. We present a framework for sampling according to an arithmetic code book implicitly defined by a large language model, compatible with common sampling variations, with provable beam diversity under certain conditions, as well as being embarrassingly parallel and providing unbiased and consistent expectations from the original model. We demonstrate the effectiveness of our approach on WMT machine translation, more than halving the standard deviation when estimating expected BLEU score reward, and closing the BLEU score gap between independent sampling and beam search by up to 63%.

Neural sequence models are widely used to model time-series data. Equally ubiquitous is the usage of beam search (BS) as an approximate inference algorithm to decode output sequences from these models. BS explores the search space in a greedy left-right fashion retaining only the top-B candidates - resulting in sequences that differ only slightly from each other. Producing lists of nearly identical sequences is not only computationally wasteful but also typically fails to capture the inherent ambiguity of complex AI tasks. To overcome this problem, we propose Diverse Beam Search (DBS), an alternative to BS that decodes a list of diverse outputs by optimizing for a diversity-augmented objective. We observe that our method finds better top-1 solutions by controlling for the exploration and exploitation of the search space - implying that DBS is a better search algorithm. Moreover, these gains are achieved with minimal computational or memory over- head as compared to beam search. To demonstrate the broad applicability of our method, we present results on image captioning, machine translation and visual question generation using both standard quantitative metrics and qualitative human studies. Further, we study the role of diversity for image-grounded language generation tasks as the complexity of the image changes. We observe that our method consistently outperforms BS and previously proposed techniques for diverse decoding from neural sequence models.

We introduce a novel meme generation system, which given any image can produce a humorous and relevant caption. Furthermore, the system can be conditioned on not only an image but also a user-defined label relating to the meme template, giving a handle to the user on meme content. The system uses a pretrained Inception-v3 network to return an image embedding which is passed to an attention-based deep-layer LSTM model producing the caption - inspired by the widely recognised Show and Tell Model. We implement a modified beam search to encourage diversity in the captions. We evaluate the quality of our model using perplexity and human assessment on both the quality of memes generated and whether they can be differentiated from real ones. Our model produces original memes that cannot on the whole be differentiated from real ones.

In open-ended natural-language generation, existing text decoding methods typically struggle to produce text which is both diverse and high-quality. Greedy and beam search are known to suffer from text degeneration and linguistic diversity issues, while temperature, top-k, and nucleus sampling often yield diverse but low-quality outputs. In this work, we present crowd sampling, a family of decoding methods based on Bayesian risk minimization, to address this diversity-quality trade-off. Inspired by the principle of "the wisdom of the crowd," crowd sampling seeks to select a candidate from a pool of candidates that has the least expected risk (i.e., highest expected reward) under a generative model according to a given utility function. Crowd sampling can be seen as a generalization of numerous existing methods, including majority voting, and in practice, it can be used as a drop-in replacement for existing sampling methods. Extensive experiments show that crowd sampling delivers improvements of 3-7 ROUGE and BLEU points across a wide range of tasks, including summarization, data-to-text, translation, and textual style transfer, while achieving new state-of-the-art results on WebNLG and WMT'16.

We endow Large Language Models (LLMs) with fine-grained self-evaluation to refine multi-step reasoning inference. We propose an effective prompting approach that integrates self-evaluation guidance through stochastic beam search. Our approach explores the reasoning search space using a well-calibrated automatic criterion. This enables an efficient search to produce higher-quality final predictions. With the self-evaluation guided stochastic beam search, we also balance the quality-diversity trade-off in the generation of reasoning chains. This allows our approach to adapt well with majority voting and surpass the corresponding Codex-backboned baselines by 6.34%, 9.56%, and 5.46% on the GSM8K, AQuA, and StrategyQA benchmarks, respectively, in few-shot accuracy. Analysis of our decompositional reasoning finds it pinpoints logic failures and leads to higher consistency and robustness. Our code is publicly available at https://github.com/YuxiXie/SelfEval-Guided-Decoding.

The remarkable capability of large language models (LLMs) for in-context learning (ICL) needs to be activated by demonstration examples. Prior work has extensively explored the selection of examples for ICL, predominantly following the "select then organize" paradigm, such approaches often neglect the internal relationships between examples and exist an inconsistency between the training and inference. In this paper, we formulate the problem as a sequential selection problem and introduce Se^2, a sequential-aware method that leverages the LLM's feedback on varying context, aiding in capturing inter-relationships and sequential information among examples, significantly enriching the contextuality and relevance of ICL prompts. Meanwhile, we utilize beam search to seek and construct example sequences, enhancing both quality and diversity. Extensive experiments across 23 NLP tasks from 8 distinct categories illustrate that Se^2 markedly surpasses competitive baselines and achieves 42% relative improvement over random selection. Further in-depth analysis show the effectiveness of proposed strategies, highlighting Se^2's exceptional stability and adaptability across various scenarios. Our code will be released to facilitate future research.

Multi-step multimodal reasoning tasks pose significant challenges for multimodal large language models (MLLMs), and finding effective ways to enhance their performance in such scenarios remains an unresolved issue. In this paper, we propose AR-MCTS, a universal framework designed to progressively improve the reasoning capabilities of MLLMs through Active Retrieval (AR) and Monte Carlo Tree Search (MCTS). Our approach begins with the development of a unified retrieval module that retrieves key supporting insights for solving complex reasoning problems from a hybrid-modal retrieval corpus. To bridge the gap in automated multimodal reasoning verification, we employ the MCTS algorithm combined with an active retrieval mechanism, which enables the automatic generation of step-wise annotations. This strategy dynamically retrieves key insights for each reasoning step, moving beyond traditional beam search sampling to improve the diversity and reliability of the reasoning space. Additionally, we introduce a process reward model that aligns progressively to support the automatic verification of multimodal reasoning tasks. Experimental results across three complex multimodal reasoning benchmarks confirm the effectiveness of the AR-MCTS framework in enhancing the performance of various multimodal models. Further analysis demonstrates that AR-MCTS can optimize sampling diversity and accuracy, yielding reliable multimodal reasoning.

The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.

We aim to select data subsets for the fine-tuning of large language models to more effectively follow instructions. Prior work has emphasized the importance of diversity in dataset curation but relied on heuristics such as the number of tasks. In this paper, we use determinantal point processes to capture the diversity and quality of instruction tuning datasets for subset selection. We propose to measure dataset diversity with log determinant distance that is the distance between the dataset of interest and a maximally diverse reference dataset. Our experiments demonstrate that the proposed diversity measure in the normalized weight gradient space is correlated with downstream instruction-following performance. Consequently, it can be used to inform when data selection is the most helpful and to analyze dataset curation strategies. We demonstrate the utility of our approach on various instruction tuning datasets.

Recent progress in single-image 3D generation highlights the importance of multi-view coherency, leveraging 3D priors from large-scale diffusion models pretrained on Internet-scale images. However, the aspect of novel-view diversity remains underexplored within the research landscape due to the ambiguity in converting a 2D image into 3D content, where numerous potential shapes can emerge. Here, we aim to address this research gap by simultaneously addressing both consistency and diversity. Yet, striking a balance between these two aspects poses a considerable challenge due to their inherent trade-offs. This work introduces HarmonyView, a simple yet effective diffusion sampling technique adept at decomposing two intricate aspects in single-image 3D generation: consistency and diversity. This approach paves the way for a more nuanced exploration of the two critical dimensions within the sampling process. Moreover, we propose a new evaluation metric based on CLIP image and text encoders to comprehensively assess the diversity of the generated views, which closely aligns with human evaluators' judgments. In experiments, HarmonyView achieves a harmonious balance, demonstrating a win-win scenario in both consistency and diversity.

Beam search is the default decoding strategy for many sequence generation tasks in NLP. The set of approximate K-best items returned by the algorithm is a useful summary of the distribution for many applications; however, the candidates typically exhibit high overlap and may give a highly biased estimate for expectations under our model. These problems can be addressed by instead using stochastic decoding strategies. In this work, we propose a new method for turning beam search into a stochastic process: Conditional Poisson stochastic beam search. Rather than taking the maximizing set at each iteration, we sample K candidates without replacement according to the conditional Poisson sampling design. We view this as a more natural alternative to Kool et. al. 2019's stochastic beam search (SBS). Furthermore, we show how samples generated under the CPSBS design can be used to build consistent estimators and sample diverse sets from sequence models. In our experiments, we observe CPSBS produces lower variance and more efficient estimators than SBS, even showing improvements in high entropy settings.

Instruction tuning has emerged as a key step in aligning large language models. One of the central challenges of instruction tuning is dataset selection, as the composition of the instruction tuning dataset can significantly impact downstream performance. In particular, researchers have hypothesized that dataset diversity and dataset quality are important indicators of downstream performance. However, it is not clear how to automatically select high quality and diverse data or how exactly quality and diversity affect instruction following ability. To resolve these issues, we propose a new algorithm, Quality-Diversity Instruction Tuning (QDIT). QDIT provides a principled algorithm to control dataset diversity and quality, allowing us to conduct an in depth study on the effect of diversity and quality on instruction tuning performance. From this study we draw two key insights (1) there is a natural tradeoff between dataset diversity and quality and (2) increasing dataset diversity significantly improves the worst case instruction following performance, therefore improving robustness. We validate the performance of QDIT on several large scale instruction tuning datasets, where we find it can improve worst case performance by 18% while maintaining or improving average performance compared to quality driven baselines.

Many studies on scaling laws consider basic factors such as model size, model shape, dataset size, and compute power. These factors are easily tunable and represent the fundamental elements of any machine learning setup. But researchers have also employed more complex factors to estimate the test error and generalization performance with high predictability. These factors are generally specific to the domain or application. For example, feature diversity was primarily used for promoting syn-to-real transfer by Chen et al. (2021). With numerous scaling factors defined in previous works, it would be interesting to investigate how these factors may affect overall generalization performance in the context of self-supervised learning with CNN models. How do individual factors promote generalization, which includes varying depth, width, or the number of training epochs with early stopping? For example, does higher feature diversity result in higher accuracy held in complex settings other than a syn-to-real transfer? How do these factors depend on each other? We found that the last layer is the most diversified throughout the training. However, while the model's test error decreases with increasing epochs, its diversity drops. We also discovered that diversity is directly related to model width.

Diversity is an important criterion for many areas of machine learning (ML), including generative modeling and dataset curation. Yet little work has gone into understanding, formalizing, and measuring diversity in ML. In this paper, we address the diversity evaluation problem by proposing the Vendi Score, which connects and extends ideas from ecology and quantum statistical mechanics to ML. The Vendi Score is defined as the exponential of the Shannon entropy of the eigenvalues of a similarity matrix. This matrix is induced by a user-defined similarity function applied to the sample to be evaluated for diversity. In taking a similarity function as input, the Vendi Score enables its user to specify any desired form of diversity. Importantly, unlike many existing metrics in ML, the Vendi Score doesn't require a reference dataset or distribution over samples or labels, it is therefore general and applicable to any generative model, decoding algorithm, and dataset from any domain where similarity can be defined. We showcased the Vendi Score on molecular generative modeling, a domain where diversity plays an important role in enabling the discovery of novel molecules. We found that the Vendi Score addresses shortcomings of the current diversity metric of choice in that domain. We also applied the Vendi Score to generative models of images and decoding algorithms of text and found it confirms known results about diversity in those domains. Furthermore, we used the Vendi Score to measure mode collapse, a known limitation of generative adversarial networks (GANs). In particular, the Vendi Score revealed that even GANs that capture all the modes of a labeled dataset can be less diverse than the original dataset. Finally, the interpretability of the Vendi Score allowed us to diagnose several benchmark ML datasets for diversity, opening the door for diversity-informed data augmentation.

Beam codebooks are a new feature of massive multiple-input multiple-output (M-MIMO) in 5G new radio (NR). Codebooks comprised of beamforming vectors are used to transmit reference signals and obtain limited channel state information (CSI) from receivers via the codeword index. This enables large arrays that cannot otherwise obtain sufficient CSI. The performance, however, is limited by the codebook design. In this paper, we show that machine learning can be used to train site-specific codebooks for initial access. We design a neural network based on an autoencoder architecture that uses a beamspace observation in combination with RF environment characteristics to improve the synchronization signal (SS) burst codebook. We test our algorithm using a flexible dataset of channels generated from QuaDRiGa. The results show that our model outperforms the industry standard (DFT beams) and approaches the optimal performance (perfect CSI and singular value decomposition (SVD)-based beamforming), using only a few bits of feedback.

Enhancing the instruction-following ability of Large Language Models (LLMs) primarily demands substantial instruction-tuning datasets. However, the sheer volume of these imposes a considerable computational burden and annotation cost. To investigate a label-efficient instruction tuning method that allows the model itself to actively sample subsets that are equally or even more effective, we introduce a self-evolving mechanism DiverseEvol. In this process, a model iteratively augments its training subset to refine its own performance, without requiring any intervention from humans or more advanced LLMs. The key to our data sampling technique lies in the enhancement of diversity in the chosen subsets, as the model selects new data points most distinct from any existing ones according to its current embedding space. Extensive experiments across three datasets and benchmarks demonstrate the effectiveness of DiverseEvol. Our models, trained on less than 8% of the original dataset, maintain or improve performance compared with finetuning on full data. We also provide empirical evidence to analyze the importance of diversity in instruction data and the iterative scheme as opposed to one-time sampling. Our code is publicly available at https://github.com/OFA-Sys/DiverseEvol.git.

Measuring diversity accurately is important for many scientific fields, including machine learning (ML), ecology, and chemistry. The Vendi Score was introduced as a generic similarity-based diversity metric that extends the Hill number of order q=1 by leveraging ideas from quantum statistical mechanics. Contrary to many diversity metrics in ecology, the Vendi Score accounts for similarity and does not require knowledge of the prevalence of the categories in the collection to be evaluated for diversity. However, the Vendi Score treats each item in a given collection with a level of sensitivity proportional to the item's prevalence. This is undesirable in settings where there is a significant imbalance in item prevalence. In this paper, we extend the other Hill numbers using similarity to provide flexibility in allocating sensitivity to rare or common items. This leads to a family of diversity metrics -- Vendi scores with different levels of sensitivity -- that can be used in a variety of applications. We study the properties of the scores in a synthetic controlled setting where the ground truth diversity is known. We then test their utility in improving molecular simulations via Vendi Sampling. Finally, we use the Vendi scores to better understand the behavior of image generative models in terms of memorization, duplication, diversity, and sample quality.

Large Language Models (LLMs) have emerged as powerful tools capable of accomplishing a broad spectrum of tasks. Their abilities span numerous areas, and one area where they have made a significant impact is in the domain of code generation. In this context, we view LLMs as mutation and crossover tools. Meanwhile, Quality-Diversity (QD) algorithms are known to discover diverse and robust solutions. By merging the code-generating abilities of LLMs with the diversity and robustness of QD solutions, we introduce LLMatic, a Neural Architecture Search (NAS) algorithm. While LLMs struggle to conduct NAS directly through prompts, LLMatic uses a procedural approach, leveraging QD for prompts and network architecture to create diverse and highly performant networks. We test LLMatic on the CIFAR-10 image classification benchmark, demonstrating that it can produce competitive networks with just 2,000 searches, even without prior knowledge of the benchmark domain or exposure to any previous top-performing models for the benchmark.

Finetuning large language models on instruction data is crucial for enhancing pre-trained knowledge and improving instruction-following capabilities. As instruction datasets proliferate, selecting optimal data for effective training becomes increasingly important. This work addresses the question: How can we determine the optimal subset of data for effective training? While existing research often emphasizes local criteria like instance quality for subset selection, we argue that a global approach focused on data diversity is more critical. Our method employs k-means clustering to ensure the selected subset effectively represents the full dataset. We propose an iterative refinement method inspired by active learning techniques to resample instances from clusters, reassessing each cluster's importance and sampling weight in every training iteration. This approach reduces the effect of outliers and automatically filters out clusters containing low-quality data. Through extensive evaluation across natural language reasoning, general world knowledge, code and math reasoning tasks, and by fine-tuning models from various families, we observe consistent improvements, achieving a 7% increase over random selection and a 3.8% improvement over state-of-the-art sampling methods. Our work highlights the significance of diversity-first sampling when finetuning LLMs to enhance performance across a broad array of evaluation tasks. Our code is available at https://github.com/for-ai/iterative-data-selection.

Beamforming techniques are considered as essential parts to compensate the severe path loss in millimeter-wave (mmWave) communications by adopting large antenna arrays and formulating narrow beams to obtain satisfactory received powers. However, performing accurate beam alignment over such narrow beams for efficient link configuration by traditional beam selection approaches, mainly relied on channel state information, typically impose significant latency and computing overheads, which is often infeasible in vehicle-to-vehicle (V2V) communications like highly dynamic scenarios. In contrast, utilizing out-of-band contextual information, such as vehicular position information, is a potential alternative to reduce such overheads. In this context, this paper presents a deep learning-based solution on utilizing the vehicular position information for predicting the optimal beams having sufficient mmWave received powers so that the best V2V line-of-sight links can be ensured proactively. After experimental evaluation of the proposed solution on real-world measured mmWave sensing and communications datasets, the results show that the solution can achieve up to 84.58% of received power of link status on average, which confirm a promising solution for beamforming in mmWave at 60 GHz enabled V2V communications.

The rise of Large Language Models (LLMs) has accentuated the need for diverse, high-quality pre-training data. Synthetic data emerges as a viable solution to the challenges of data scarcity and inaccessibility. While previous literature has focused predominantly on the quality and quantity of real data, our work enables the measurement of diversity in synthetic data and explores its impact on LLM performance. We study the downstream effects of synthetic data diversity during both the pre-training and fine-tuning stages by introducing a new diversity metric, LLM cluster-agent, designed to evaluate the diversity of synthetic datasets. Through a series of controlled experiments with models of 350M and 1.4B parameters, we demonstrate that the proposed cluster-based LLM scoring of diversity correlates positively with both pre-training and supervised fine-tuning performance. Our findings also reveal that synthetic data diversity in pre-training affects supervised fine-tuning more significantly than pre-training itself, even for smaller models. We hope this study advances our understanding of the optimal use of synthetic data in LLM training and opens new avenues for efficient data generation processes.

Instruction tuning -- fine-tuning a large language model (LLM) on pairs of instructions and desired outcomes -- is an approach that enables pre-trained language models to perform real-world tasks and follow human instructions. Its practical success depends on the model learning a broader set of instructions than those it was trained on. Yet the factors that determine model generalization to such unseen tasks are not well understood. %To understand the driving factors of generalization, In this paper, we experiment with string rewrites, a symbolic task that serves as a building block for Turing complete Markov algorithms while allowing experimental control of "inputs" and "instructions". We investigate the trade-off between the number of instructions the model is trained on and the number of training samples provided for each instruction and observe that the diversity of the instruction set determines generalization. Generalization emerges once a diverse enough set of tasks is provided, even though very few examples are provided for each task. Instruction diversity also ensures robustness with respect to non-uniform distributions of instructions in the training set.

Decoding for many NLP tasks requires an effective heuristic algorithm for approximating exact search since the problem of searching the full output space is often intractable, or impractical in many settings. The default algorithm for this job is beam search -- a pruned version of breadth-first search. Quite surprisingly, beam search often returns better results than exact inference due to beneficial search bias for NLP tasks. In this work, we show that the standard implementation of beam search can be made up to 10x faster in practice. Our method assumes that the scoring function is monotonic in the sequence length, which allows us to safely prune hypotheses that cannot be in the final set of hypotheses early on. We devise effective monotonic approximations to popular nonmonontic scoring functions, including length normalization and mutual information decoding. Lastly, we propose a memory-reduced variant of Best-First Beam Search, which has a similar beneficial search bias in terms of downstream performance, but runs in a fraction of the time.

Foundation language models obtain the instruction-following ability through supervised fine-tuning (SFT). Diversity and complexity are considered critical factors of a successful SFT dataset, while their definitions remain obscure and lack quantitative analyses. In this work, we propose InsTag, an open-set fine-grained tagger, to tag samples within SFT datasets based on semantics and intentions and define instruction diversity and complexity regarding tags. We obtain 6.6K tags to describe comprehensive user queries. Then we analyze popular open-sourced SFT datasets and find that the model ability grows with more diverse and complex data. Based on this observation, we propose a data selector based on InsTag to select 6K diverse and complex samples from open-source datasets and fine-tune models on InsTag-selected data. The resulting models, TagLM, outperform open-source models based on considerably larger SFT data evaluated by MT-Bench, echoing the importance of query diversity and complexity. We open-source InsTag in https://github.com/OFA-Sys/InsTag.

Large language models (LLMs) fine-tuned with reinforcement learning from human feedback (RLHF) have been used in some of the most widely deployed AI models to date, such as OpenAI's ChatGPT, Anthropic's Claude, or Meta's LLaMA-2. While there has been significant work developing these methods, our understanding of the benefits and downsides of each stage in RLHF is still limited. To fill this gap, we present an extensive analysis of how each stage of the process (i.e. supervised fine-tuning (SFT), reward modelling, and RLHF) affects two key properties: out-of-distribution (OOD) generalisation and output diversity. OOD generalisation is crucial given the wide range of real-world scenarios in which these models are being used, while output diversity refers to the model's ability to generate varied outputs and is important for a variety of use cases. We perform our analysis across two base models on both summarisation and instruction following tasks, the latter being highly relevant for current LLM use cases. We find that RLHF generalises better than SFT to new inputs, particularly as the distribution shift between train and test becomes larger. However, RLHF significantly reduces output diversity compared to SFT across a variety of measures, implying a tradeoff in current LLM fine-tuning methods between generalisation and diversity. Our results provide guidance on which fine-tuning method should be used depending on the application, and show that more research is needed to improve the trade-off between generalisation and diversity.

Image restoration problems are typically ill-posed in the sense that each degraded image can be restored in infinitely many valid ways. To accommodate this, many works generate a diverse set of outputs by attempting to randomly sample from the posterior distribution of natural images given the degraded input. Here we argue that this strategy is commonly of limited practical value because of the heavy tail of the posterior distribution. Consider for example inpainting a missing region of the sky in an image. Since there is a high probability that the missing region contains no object but clouds, any set of samples from the posterior would be entirely dominated by (practically identical) completions of sky. However, arguably, presenting users with only one clear sky completion, along with several alternative solutions such as airships, birds, and balloons, would better outline the set of possibilities. In this paper, we initiate the study of meaningfully diverse image restoration. We explore several post-processing approaches that can be combined with any diverse image restoration method to yield semantically meaningful diversity. Moreover, we propose a practical approach for allowing diffusion based image restoration methods to generate meaningfully diverse outputs, while incurring only negligent computational overhead. We conduct extensive user studies to analyze the proposed techniques, and find the strategy of reducing similarity between outputs to be significantly favorable over posterior sampling. Code and examples are available at https://noa-cohen.github.io/MeaningfulDiversityInIR.

Recent breakthroughs in Neural Radiance Fields (NeRFs) have sparked significant demand for their integration into real-world 3D applications. However, the varied functionalities required by different 3D applications often necessitate diverse NeRF models with various pipelines, leading to tedious NeRF training for each target task and cumbersome trial-and-error experiments. Drawing inspiration from the generalization capability and adaptability of emerging foundation models, our work aims to develop one general-purpose NeRF for handling diverse 3D tasks. We achieve this by proposing a framework called Omni-Recon, which is capable of (1) generalizable 3D reconstruction and zero-shot multitask scene understanding, and (2) adaptability to diverse downstream 3D applications such as real-time rendering and scene editing. Our key insight is that an image-based rendering pipeline, with accurate geometry and appearance estimation, can lift 2D image features into their 3D counterparts, thus extending widely explored 2D tasks to the 3D world in a generalizable manner. Specifically, our Omni-Recon features a general-purpose NeRF model using image-based rendering with two decoupled branches: one complex transformer-based branch that progressively fuses geometry and appearance features for accurate geometry estimation, and one lightweight branch for predicting blending weights of source views. This design achieves state-of-the-art (SOTA) generalizable 3D surface reconstruction quality with blending weights reusable across diverse tasks for zero-shot multitask scene understanding. In addition, it can enable real-time rendering after baking the complex geometry branch into meshes, swift adaptation to achieve SOTA generalizable 3D understanding performance, and seamless integration with 2D diffusion models for text-guided 3D editing.

Holographic Metasurface Transceivers (HMTs) are emerging as cost-effective substitutes to large antenna arrays for beamforming in Millimeter and TeraHertz wave communication. However, to achieve desired channel gains through beamforming in HMT, phase-shifts of a large number of elements need to be appropriately set, which is challenging. Also, these optimal phase-shifts depend on the location of the receivers, which could be unknown. In this work, we develop a learning algorithm using a {\it fixed-budget multi-armed bandit framework} to beamform and maximize received signal strength at the receiver for far-field regions. Our algorithm, named \Algo exploits the parametric form of channel gains of the beams, which can be expressed in terms of two {\it phase-shifting parameters}. Even after parameterization, the problem is still challenging as phase-shifting parameters take continuous values. To overcome this, {\it\HB} works with the discrete values of phase-shifting parameters and exploits their unimodal relations with channel gains to learn the optimal values faster. We upper bound the probability of {\it\HB} incorrectly identifying the (discrete) optimal phase-shift parameters in terms of the number of pilots used in learning. We show that this probability decays exponentially with the number of pilot signals. We demonstrate that {\it\HB} outperforms state-of-the-art algorithms through extensive simulations.

While scaling training compute has led to remarkable improvements in large language models (LLMs), scaling inference compute has not yet yielded analogous gains. We hypothesize that a core missing component is a lack of diverse LLM outputs, leading to inefficient search due to models repeatedly sampling highly similar, yet incorrect generations. We empirically demonstrate that this lack of diversity can be mitigated by searching over candidate plans for solving a problem in natural language. Based on this insight, we propose PLANSEARCH, a novel search algorithm which shows strong results across HumanEval+, MBPP+, and LiveCodeBench (a contamination-free benchmark for competitive coding). PLANSEARCH generates a diverse set of observations about the problem and then uses these observations to construct plans for solving the problem. By searching over plans in natural language rather than directly over code solutions, PLANSEARCH explores a significantly more diverse range of potential solutions compared to baseline search methods. Using PLANSEARCH on top of Claude 3.5 Sonnet achieves a state-of-the-art pass@200 of 77.0% on LiveCodeBench, outperforming both the best score achieved without search (pass@1 = 41.4%) and using standard repeated sampling (pass@200 = 60.6%). Finally, we show that, across all models, search algorithms, and benchmarks analyzed, we can accurately predict performance gains due to search as a direct function of the diversity over generated ideas.

Supervised learning datasets may contain multiple cues that explain the training set equally well, i.e., learning any of them would lead to the correct predictions on the training data. However, many of them can be spurious, i.e., lose their predictive power under a distribution shift and consequently fail to generalize to out-of-distribution (OOD) data. Recently developed "diversification" methods (Lee et al., 2023; Pagliardini et al., 2023) approach this problem by finding multiple diverse hypotheses that rely on different features. This paper aims to study this class of methods and identify the key components contributing to their OOD generalization abilities. We show that (1) diversification methods are highly sensitive to the distribution of the unlabeled data used for diversification and can underperform significantly when away from a method-specific sweet spot. (2) Diversification alone is insufficient for OOD generalization. The choice of the used learning algorithm, e.g., the model's architecture and pretraining, is crucial. In standard experiments (classification on Waterbirds and Office-Home datasets), using the second-best choice leads to an up to 20\% absolute drop in accuracy. (3) The optimal choice of learning algorithm depends on the unlabeled data and vice versa i.e. they are co-dependent. (4) Finally, we show that, in practice, the above pitfalls cannot be alleviated by increasing the number of diverse hypotheses, the major feature of diversification methods. These findings provide a clearer understanding of the critical design factors influencing the OOD generalization abilities of diversification methods. They can guide practitioners in how to use the existing methods best and guide researchers in developing new, better ones.

As the demand for high-quality data in model training grows, researchers and developers are increasingly generating synthetic data to tune and train LLMs. A common assumption about synthetic data is that sampling from instruct-tuned models is sufficient; however, these models struggle to produce diverse outputs-a key requirement for generalization. Despite various prompting methods, in this work we show that achieving meaningful diversity from instruct-tuned models remains challenging. In contrast, we find base models without post-training exhibit greater diversity, but are less capable at instruction following and hence of lower quality. Leveraging this insight, we propose Base-Refine (BARE), a synthetic data generation method that combines the diversity of base models with the quality of instruct-tuned models through a two-stage process. With minimal few-shot examples and curation, BARE generates diverse and high-quality datasets, improving downstream task performance. We show that fine-tuning with as few as 1,000 BARE-generated samples can reach performance comparable to the best similarly sized models on LiveCodeBench tasks. Furthermore, fine-tuning with BARE-generated data achieves a 101% improvement over instruct-only data on GSM8K and a 18.4% improvement over SOTA methods on RAFT.

Text-to-image diffusion models pre-trained on billions of image-text pairs have recently enabled text-to-3D content creation by optimizing a randomly initialized Neural Radiance Fields (NeRF) with score distillation. However, the resultant 3D models exhibit two limitations: (a) quality concerns such as saturated color and the Janus problem; (b) extremely low diversity comparing to text-guided image synthesis. In this paper, we show that the conflict between NeRF optimization process and uniform timestep sampling in score distillation is the main reason for these limitations. To resolve this conflict, we propose to prioritize timestep sampling with monotonically non-increasing functions, which aligns NeRF optimization with the sampling process of diffusion model. Extensive experiments show that our simple redesign significantly improves text-to-3D content creation with higher quality and diversity.

Antibodies comprise the most versatile class of binding molecules, with numerous applications in biomedicine. Computational design of antibodies involves generating novel and diverse sequences, while maintaining structural consistency. Unique to antibodies, designing the complementarity-determining region (CDR), which determines the antigen binding affinity and specificity, creates its own unique challenges. Recent deep learning models have shown impressive results, however the limited number of known antibody sequence/structure pairs frequently leads to degraded performance, particularly lacking diversity in the generated sequences. In our work we address this challenge by leveraging Model Reprogramming (MR), which repurposes pretrained models on a source language to adapt to the tasks that are in a different language and have scarce data - where it may be difficult to train a high-performing model from scratch or effectively fine-tune an existing pre-trained model on the specific task. Specifically, we introduce ReprogBert in which a pretrained English language model is repurposed for protein sequence infilling - thus considers cross-language adaptation using less data. Results on antibody design benchmarks show that our model on low-resourced antibody sequence dataset provides highly diverse CDR sequences, up to more than a two-fold increase of diversity over the baselines, without losing structural integrity and naturalness. The generated sequences also demonstrate enhanced antigen binding specificity and virus neutralization ability. Code is available at https://github.com/IBM/ReprogBERT

In many applications of machine learning, like drug discovery and material design, the goal is to generate candidates that simultaneously maximize a set of objectives. As these objectives are often conflicting, there is no single candidate that simultaneously maximizes all objectives, but rather a set of Pareto-optimal candidates where one objective cannot be improved without worsening another. Moreover, in practice, these objectives are often under-specified, making the diversity of candidates a key consideration. The existing multi-objective optimization methods focus predominantly on covering the Pareto front, failing to capture diversity in the space of candidates. Motivated by the success of GFlowNets for generation of diverse candidates in a single objective setting, in this paper we consider Multi-Objective GFlowNets (MOGFNs). MOGFNs consist of a novel Conditional GFlowNet which models a family of single-objective sub-problems derived by decomposing the multi-objective optimization problem. Our work is the first to empirically demonstrate conditional GFlowNets. Through a series of experiments on synthetic and benchmark tasks, we empirically demonstrate that MOGFNs outperform existing methods in terms of Hypervolume, R2-distance and candidate diversity. We also demonstrate the effectiveness of MOGFNs over existing methods in active learning settings. Finally, we supplement our empirical results with a careful analysis of each component of MOGFNs.

Data selection is of great significance in pre-training large language models, given the variation in quality within the large-scale available training corpora. To achieve this, researchers are currently investigating the use of data influence to measure the importance of data instances, i.e., a high influence score indicates that incorporating this instance to the training set is likely to enhance the model performance. Consequently, they select the top-k instances with the highest scores. However, this approach has several limitations. (1) Computing the influence of all available data is time-consuming. (2) The selected data instances are not diverse enough, which may hinder the pre-trained model's ability to generalize effectively to various downstream tasks. In this paper, we introduce Quad, a data selection approach that considers both quality and diversity by using data influence to achieve state-of-the-art pre-training results. In particular, noting that attention layers capture extensive semantic details, we have adapted the accelerated iHVP computation methods for attention layers, enhancing our ability to evaluate the influence of data, i.e., its quality. For the diversity, Quad clusters the dataset into similar data instances within each cluster and diverse instances across different clusters. For each cluster, if we opt to select data from it, we take some samples to evaluate the influence to prevent processing all instances. To determine which clusters to select, we utilize the classic Multi-Armed Bandit method, treating each cluster as an arm. This approach favors clusters with highly influential instances (ensuring high quality) or clusters that have been selected less frequently (ensuring diversity), thereby well balancing between quality and diversity.

Machine learning has emerged as a powerful solution to the modern challenges in accelerator physics. However, the limited availability of beam time, the computational cost of simulations, and the high-dimensionality of optimisation problems pose significant challenges in generating the required data for training state-of-the-art machine learning models. In this work, we introduce Cheetah, a PyTorch-based high-speed differentiable linear-beam dynamics code. Cheetah enables the fast collection of large data sets by reducing computation times by multiple orders of magnitude and facilitates efficient gradient-based optimisation for accelerator tuning and system identification. This positions Cheetah as a user-friendly, readily extensible tool that integrates seamlessly with widely adopted machine learning tools. We showcase the utility of Cheetah through five examples, including reinforcement learning training, gradient-based beamline tuning, gradient-based system identification, physics-informed Bayesian optimisation priors, and modular neural network surrogate modelling of space charge effects. The use of such a high-speed differentiable simulation code will simplify the development of machine learning-based methods for particle accelerators and fast-track their integration into everyday operations of accelerator facilities.

Text-to-image (T2I) models are remarkable at generating realistic images based on textual descriptions. However, textual prompts are inherently underspecified: they do not specify all possible attributes of the required image. This raises two key questions: Do T2I models generate diverse outputs on underspecified prompts? How can we automatically measure diversity? We propose GRADE: Granular Attribute Diversity Evaluation, an automatic method for quantifying sample diversity. GRADE leverages the world knowledge embedded in large language models and visual question-answering systems to identify relevant concept-specific axes of diversity (e.g., ``shape'' and ``color'' for the concept ``cookie''). It then estimates frequency distributions of concepts and their attributes and quantifies diversity using (normalized) entropy. GRADE achieves over 90% human agreement while exhibiting weak correlation to commonly used diversity metrics. We use GRADE to measure the overall diversity of 12 T2I models using 400 concept-attribute pairs, revealing that all models display limited variation. Further, we find that these models often exhibit default behaviors, a phenomenon where the model consistently generates concepts with the same attributes (e.g., 98% of the cookies are round). Finally, we demonstrate that a key reason for low diversity is due to underspecified captions in training data. Our work proposes a modern, semantically-driven approach to measure sample diversity and highlights the stunning homogeneity in outputs by T2I models.

We report on the trapping of single rubidium atoms in large arrays of optical tweezers comprising up to 2088 sites in a cryogenic environment at 6 K. Our approach relies on the use of microscope objectives that are in-vacuum but at room temperature, in combination with windowless thermal shields into which the objectives are protruding to ensure a cryogenic environment for the trapped atoms. To achieve enough optical power for efficient trapping, we combine two lasers at slightly different wavelengths. We discuss the performance and limitations of our design. Finally, we demonstrate atom-by-atom rearrangement of an 828-atom target array using moving optical tweezers controlled by a field-programmable gate array.

Instruction tuning is critical for adapting large language models (LLMs) to downstream tasks, and recent studies have demonstrated that small amounts of human-curated data can outperform larger datasets, challenging traditional data scaling laws. While LLM-based data quality rating systems offer a cost-effective alternative to human annotation, they often suffer from inaccuracies and biases, even in powerful models like GPT-4. In this work, we introduce DS2, a Diversity-aware Score curation method for Data Selection. By systematically modeling error patterns through a score transition matrix, DS2 corrects LLM-based scores and promotes diversity in the selected data samples. Our approach shows that a curated subset (just 3.3% of the original dataset) outperforms full-scale datasets (300k samples) across various machine-alignment benchmarks, and matches or surpasses human-aligned datasets such as LIMA with the same sample size (1k samples). These findings challenge conventional data scaling assumptions, highlighting that redundant, low-quality samples can degrade performance and reaffirming that "more can be less."

Predicting multiple heterogeneous biological and medical targets is a challenge for traditional deep learning models. In contrast to single-task learning, in which a separate model is trained for each target, multi-task learning (MTL) optimizes a single model to predict multiple related targets simultaneously. To address this challenge, we propose the Multi-gate Mixture-of-Experts with Exclusivity (MMoEEx). Our work aims to tackle the heterogeneous MTL setting, in which the same model optimizes multiple tasks with different characteristics. Such a scenario can overwhelm current MTL approaches due to the challenges in balancing shared and task-specific representations and the need to optimize tasks with competing optimization paths. Our method makes two key contributions: first, we introduce an approach to induce more diversity among experts, thus creating representations more suitable for highly imbalanced and heterogenous MTL learning; second, we adopt a two-step optimization [6, 11] approach to balancing the tasks at the gradient level. We validate our method on three MTL benchmark datasets, including Medical Information Mart for Intensive Care (MIMIC-III) and PubChem BioAssay (PCBA).

We model and study the processes of excitation, absorption, and transfer in various networks. The model consists of a harmonic oscillator representing a single-mode radiation field, a qubit acting as an antenna, a network through which the excitation propagates, and a qubit at the end serving as a sink. We investigate how off-resonant excitations can be optimally absorbed and transmitted through the network. Three strategies are considered: optimising network energies, adjusting the couplings between the radiation field, the antenna, and the network, or introducing and optimising driving fields at the start and end of the network. These strategies are tested on three different types of network with increasing complexity: nearest-neighbour and star configurations, and one associated with the Fenna-Matthews-Olson complex. The results show that, among the various strategies, the introduction of driving fields is the most effective, leading to a significant increase in the probability of reaching the sink in a given time. This result remains stable across networks of varying dimensionalities and types, and the driving process requires only a few parameters to be effective.

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

Recent advances in large language models (LLMs) have demonstrated the effectiveness of Iterative Self-Improvement (ISI) techniques. However, continuous training on self-generated data leads to reduced output diversity, a limitation particularly critical in reasoning tasks where diverse solution paths are essential. We present DIVE (Diversified Iterative Self-Improvement), a novel framework that addresses this challenge through two key components: Sample Pool Expansion for broader solution exploration, and Data Selection for balancing diversity and quality in preference pairs. Experiments on MATH and GSM8k datasets show that DIVE achieves a 10% to 45% relative increase in output diversity metrics while maintaining performance quality compared to vanilla ISI. Our ablation studies confirm both components' significance in achieving these improvements. Code is available at https://github.com/qinyiwei/DIVE.