Conformational ensembles of protein structures are immensely important both for understanding protein function and drug discovery in novel modalities such as cryptic pockets. Current techniques for sampling ensembles such as molecular dynamics (MD) are computationally inefficient, while many recent machine learning methods do not transfer to systems outside their training data. We propose JAMUN which performs MD in a smoothed, noised space of all-atom 3D conformations of molecules by utilizing the framework of walk-jump sampling. JAMUN enables ensemble generation for small peptides at rates of an order of magnitude faster than traditional molecular dynamics. The physical priors in JAMUN enables transferability to systems outside of its training data, even to peptides that are longer than those originally trained on.

Establishing a reliable and iteratively refined robotic system is essential for deploying real-world applications. While Vision-Language-Action (VLA) models are widely recognized as the foundation model for such robotic deployment, their reliance on offline expert demonstrations critically limits their capacity for postdeployment refinement. To mitigate this limitation, we introduce Action Preference Optimization (APO), a method designed to refine VLA models by human-assisted preference alignment gathered through interaction with environments. This method begins with a human-robot collaboration framework for reliable failure correction and interaction trajectory collection through human intervention. However, directly leveraging these interaction trajectories for preference optimization is non-trivial due to the challenges of irreversible robotic actions and token distribution mismatch. To solve this, APO proposes an adaptive reweighting algorithm with binary desirability signals derived from interaction, empowering VLA models effectively suppress failure-prone actions while enhancing corrective action adaptation. Ultimately, APO equips VLA models with the crucial capability to learn from failure, paving the way for their iterative refinement and reliable deployment in dynamic environments. The experiments conducted in simulation and real-world scenarios prove superior generalization and robustness of our human-assisted framework across a variety of manipulation tasks. We believe this work could bring insights for efficient and stable optimization of VLA models through human-robot collaboration.

Through parameterizing prompts at multiple levels of abstraction, we achieve control over story characteristics at scale, inducing syntactic and semantic diversity. Ablations on a newly trained model suite show improved sample efficiency and model interpretability compared to the TinyStories dataset. We open-source all constituent parts of model creation, hoping to enable novel ways to study the end-to-end training process. As a byproduct, we move the frontier regarding the fewest-parameter language model that outputs grammatical natural language.

Transferability estimation identifies the best pre-trained models for downstream tasks without incurring the high computational cost of full fine-tuning.

Despite the promising results of disentangled representation learning in discovering latent patterns in graph-structured data, few studies have explored disentanglement for hypergraph-structured data. Integrating hyperedge disentanglement into hypergraph neural networks enables models to leverage hidden hyperedge semantics, such as unannotated relations between nodes, that are associated with labels. This paper presents an analysis of hyperedge disentanglement from a categorytheoretical perspective and proposes a novel criterion for disentanglement derived from the naturality condition. Our proof-of-concept model experimentally showed the potential of the proposed criterion by successfully capturing functional relations of genes (nodes) in genetic pathways (hyperedges).

Conditional sampling is a fundamental task in Bayesian statistics and generative modeling.

Multi-agent reinforcement learning (MARL) has emerged as a powerful framework for modeling autonomous agents that independently optimize their individual objectives. However, in mixed-motive MARL environments, rational self-interested behaviors often lead to collectively suboptimal outcomes situations commonly referred to as social dilemmas. A key challenge in addressing social dilemmas lies in accurately quantifying and representing them in a numerical form that captures how self-interested agent behaviors impact social welfare. To address this challenge, externalities in the economic concept is adopted and extended to denote the unaccounted-for impact of one agent's actions on others, as a means to rigorously quantify social dilemmas. Based on this measurement, a novel method, Learning Optimal Pigovian Tax (LOPT) is proposed. Inspired by Pigovian taxes, which are designed to internalize externalities by imposing cost on negative societal impacts, LOPT employs an auxiliary tax agent that learns an optimal Pigovian tax policy to reshape individual rewards aligned with social welfare, thereby promoting agent coordination and mitigating social dilemmas. We support LOPT with theoretical analysis and validate it on standard MARL benchmarks, including Escape Room and Cleanup. Results show that by effectively internalizing externalities that quantify social dilemmas, LOPT aligns individual objectives with collective goals, significantly improving social welfare over state-of-the-art baselines.

Robust and unobtrusive in-vehicle physiological monitoring is crucial for ensuring driving safety and user experience. While remote physiological measurement (RPM) offers a promising non-invasive solution, its translation to real-world driving scenarios is critically constrained by the scarcity of comprehensive datasets. Existing resources are often limited in scale, modality diversity, the breadth of biometric annotations, and the range of captured conditions, thereby omitting inherent real-world challenges in driving. Here, we present PhysDrive, the first large-scale multimodal dataset for contactless in-vehicle physiological sensing with dedicated consideration of various modality settings and driving factors. PhysDrive collects data from 48 drivers, including synchronized RGB, near-infrared camera, and raw mmWave radar data, accompanied by six synchronized ground truths (ECG, BVP, Respiration, HR, RR, and SpO2). It covers a wide spectrum of naturalistic driving conditions, including driver motions, dynamic natural light, vehicle types, and road conditions. We extensively evaluate both signal-processing and deep-learning methods on PhysDrive, establishing a comprehensive benchmark across all modalities, and release full open-source code with compatibility for mainstream public toolboxes. We envision PhysDrive will serve as a foundational resource and accelerate research on multimodal driver monitoring and smart-cockpit systems.

In-context Ranking (ICR) is an emerging paradigm for Information Retrieval (IR), which leverages contextual understanding of LLMs by directly incorporating the task description, candidate documents, and the query into the model's input prompt and tasking the LLM to identify relevant document(s). While it is effective, efficiency is a significant challenge in this paradigm, especially as the candidate list grows due to quadratic / super-linear scaling of attention operation with context length. To this end, this paper first identifies inherent and exploitable structures in the attention of LLMs finetuned for ICR: (1) inter-document block sparsity - attention is dense within each document block but sparse across different documents in the context; and (2) query-document block relevance - the attention scores from certain query tokens to a document block in middle layers strongly correlate with that document's actual relevance. Motivated by these observations, we introduce BlockRank (Blockwise In-context Ranking), a novel method that adapts the attention operation in an LLM by (a) architecturally enforcing the observed inter-document block sparsity, reducing attention complexity from quadratic to linear without loss in performance, and (b) optimizing query-document block relevance for true relevant documents during fine-tuning using an auxiliary contrastive training objective, improving retrieval in attention. Experiments on BEIR, MSMarco and NQ with Mistral-7B demonstrate that BlockRank Mistral matches or outperforms existing SOTA listwise rankers and controlled fine-tuned baseline while being significantly more efficient at inference (4.7 for 100MSMarco documents in context) and scaling gracefully to long-context shortlists - around 500documents in-context ( 100K context length) within a second, presenting a scalable and effective solution for ICR.

Large Language Models are typically trained on datasets collected from the web, which may inadvertently contain harmful or sensitive personal information. To address growing privacy concerns, unlearning methods have been proposed to remove the influence of specific data from trained models. Of these, exact unlearning-- which retrains the model from scratch without the target data--is widely regarded as the gold standard for mitigating privacy risks in deployment. In this paper, we revisit this assumption in a practical deployment setting where both the pre-and post-unlearning logits API are exposed, such as in open-weight scenarios. Targeting this setting, we introduce a novel data extraction attack that leverages signals from the pre-unlearning model to guide the post-unlearning model, uncovering patterns that reflect the removed data distribution. Combining model guidance with a token filtering strategy, our attack significantly improves extraction success rates-- doubling performance in some cases--across common benchmarks such as MUSE, TOFU, and WMDP. Furthermore, we demonstrate our attack's effectiveness on a simulated medical diagnosis dataset to highlight real-world privacy risks associated with exact unlearning. In light of our findings, which suggest that unlearning may, in a contradictory way, increase the risk of privacy leakage during realworld deployments, we advocate for evaluation of unlearning methods to consider broader threat models that account not only for post-unlearning models but also for adversarial access to prior checkpoints.