Pre-trained large language models (LLMs) based on Transformer have demonstrated striking in-context learning (ICL) abilities. With a few demonstration input-label pairs, they can predict the label for an unseen input without any parameter updates. In this paper, we show an exciting phenomenon that SVD-based weight pruning can enhance ICL performance, and more surprising, pruning weights in deep layers often results in more stable performance improvements than in shallow layers. However, the underlying mechanism of those findings still remains an open question. To reveal those findings, we conduct an in-depth theoretical analysis by presenting the implicit gradient descent (GD) trajectories of ICL and giving the mutual information based generalization bounds of ICL via full implicit GD trajectories. This helps us reasonably explain the surprising experimental findings. Besides, based on all our experimental and theoretical insights, we intuitively propose a simple, model-compression and derivative-free algorithm for downstream tasks in enhancing ICL inference.

Learning algorithms are often used to make decisions in sequential decision-making environments. In multi-agent settings, the decisions of each agent can affect the utilities/losses of the other agents. Therefore, if an agent is good at anticipating the behavior of the other agents, in particular how they will make decisions in each round as a function of their experience that far, it could try to judiciously make its own decisions over the rounds of the interaction so as to influence the other agents to behave in a way that ultimately benefits its own utility. In this paper, we study repeated two-player games involving two types of agents: a learner, which employs an online learning algorithm to choose its strategy in each round; and an optimizer, which knows the learner's utility function and the learner's online learning algorithm. The optimizer wants to plan ahead to maximize its own utility, while taking into account the learner's behavior.

Recent research has shown that pre-trained vision-language models are effective at identifying out-of-distribution (OOD) samples by using negative labels as guidance. However, employing consistent negative labels across different OOD datasets often results in semantic misalignments, as these text labels may not accurately reflect the actual space of OOD images. To overcome this issue, we introduce \textit{adaptive negative proxies}, which are dynamically generated during testing by exploring actual OOD images, to align more closely with the underlying OOD label space and enhance the efficacy of negative proxy guidance. Specifically, our approach utilizes a feature memory bank to selectively cache discriminative features from test images, representing the targeted OOD distribution. This facilitates the creation of proxies that can better align with specific OOD datasets.

Graph neural networks (GNNs) have recently emerged as powerful tools for addressing complex optimization problems. It has been theoretically demonstrated that GNNs can universally approximate the solution mapping functions of linear programming (LP) problems. However, these theoretical results typically require GNNs to have large parameter sizes. Conversely, empirical experiments have shown that relatively small GNNs can solve LPs effectively, revealing a significant discrepancy between theoretical predictions and practical observations. In this work, we aim to bridge this gap by providing a theoretical foundation for the effectiveness of small-size GNNs. We prove that polylogarithmic-depth, constant-width GNNs are sufficient to solve packing and covering LPs, two widely used classes of LPs. Our proof leverages the capability of GNNs to simulate a variant of the gradient descent algorithm on a carefully selected potential function. Additionally, we introduce a new GNN architecture, termed GD-Net. Experimental results demonstrate that GD-Net significantly outperforms conventional GNN structures while using fewer parameters.

Statistical learning theory is the foundation of machine learning, providing theoretical bounds for the risk of models learned from a (single) training set, assumed to issue from an unknown probability distribution. In actual deployment, however, the data distribution may (and often does) vary, causing domain adaptation/generalization issues. In this paper we lay the foundations for a `credal' theory of learning, using convex sets of probabilities (credal sets) to model the variability in the data-generating distribution. Such credal sets, we argue, may be inferred from a finite sample of training sets. Bounds are derived for the case of finite hypotheses spaces (both assuming realizability or not), as well as infinite model spaces, which directly generalize classical results.

Emerging ethical approaches have attempted to filter pretraining material, but such approaches have been ad hoc and failed to take context into account. We offer an approach to filtering grounded in law, which has directly addressed the tradeoffs in filtering material. First, we gather and make available the Pile of Law, a ~256GB (and growing) dataset of open-source English-language legal and administrative data, covering court opinions, contracts, administrative rules, and legislative records. Pretraining on the Pile of Law may help with legal tasks that have the promise to improve access to justice. Second, we distill the legal norms that governments have developed to constrain the inclusion of toxic or private content into actionable lessons for researchers and discuss how our dataset reflects these norms. Third, we show how the Pile of Law offers researchers the opportunity to learn such filtering rules directly from the data, providing an exciting new research direction in model-based processing.

With the widespread adoption of Large Language Models (LLMs), the prevalence of iterative interactions among these models is anticipated to increase. Notably, recent advancements in multi-round on-policy self-improving methods allow LLMs to generate new examples for training subsequent models. At the same time, multi-agent LLM systems, involving automated interactions among agents, are also increasing in prominence. Thus, in both short and long terms, LLMs may actively engage in an evolutionary process. We draw parallels between the behavior of LLMs and the evolution of human culture, as the latter has been extensively studied by cognitive scientists for decades. Our approach involves leveraging Iterated Learning (IL), a Bayesian framework that elucidates how subtle biases are magnified during human cultural evolution, to explain some behaviors of LLMs. This paper outlines key characteristics of agents' behavior in the Bayesian-IL framework, including predictions that are supported by experimental verification with various LLMs. This theoretical framework could help to more effectively predict and guide the evolution of LLMs in desired directions.

Decision Transformers have recently emerged as a new and compelling paradigm for offline Reinforcement Learning (RL), completing a trajectory in an autoregressive way. While improvements have been made to overcome initial shortcomings, online finetuning of decision transformers has been surprisingly under-explored. The widely adopted state-of-the-art Online Decision Transformer (ODT) still struggles when pretrained with low-reward offline data. In this paper, we theoretically analyze the online-finetuning of the decision transformer, showing that the commonly used Return-To-Go (RTG) that's far from the expected return hampers the online fine-tuning process. This problem, however, is well-addressed by the value function and advantage of standard RL algorithms. As suggested by our analysis, in our experiments, we hence find that simply adding TD3 gradients to the finetuning process of ODT effectively improves the online finetuning performance of ODT, especially if ODT is pretrained with low-reward offline data. These findings provide new directions to further improve decision transformers.

Designing ligand-binding proteins, such as enzymes and biosensors, is essential in bioengineering and protein biology. One critical step in this process involves designing protein pockets, the protein interface binding with the ligand. Current approaches to pocket generation often suffer from time-intensive physical computations or template-based methods, as well as compromised generation quality due to the overlooking of domain knowledge. To tackle these challenges, we propose PocketFlow, a generative model that incorporates protein-ligand interaction priors based on flow matching. During training, PocketFlow learns to model key types of protein-ligand interactions, such as hydrogen bonds. In the sampling, PocketFlow leverages multi-granularity guidance (overall binding affinity and interaction geometry constraints) to facilitate generating high-affinity and valid pockets. Extensive experiments show that PocketFlow outperforms baselines on multiple benchmarks, e.g., achieving an average improvement of 1.29 in Vina Score and 0.05 in scRMSD. Moreover, modeling interactions make PocketFlow a generalized generative model across multiple ligand modalities, including small molecules, peptides, and RNA.

Recent text-to-image (T2I) generation models have demonstrated impressive capabilities in creating images from text descriptions. However, these T2I generation models often fail to generate images that precisely match the details of the text inputs, such as incorrect spatial relationship or missing objects. In this paper, we introduce SELMA: Skill-Specific Expert Learning and Merging with Auto-Generated Data, a novel paradigm to improve the faithfulness of T2I models by fine-tuning models on automatically generated, multi-skill image-text datasets, with skill-specific expert learning and merging. First, SELMA leverages an LLM's in-context learning capability to generate multiple datasets of text prompts that can teach different skills, and then generates the images with a T2I model based on the prompts. Next, SELMA adapts the T2I model to the new skills by learning multiple single-skill LoRA (low-rank adaptation) experts followed by expert merging.