Goto

Collaborating Authors

 Technology


Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields

Neural Information Processing Systems

Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume atomic motions to be isotropic and homoscedastic. To address these limitations, we propose a novel denoising framework AniDS: Anisotropic Variational Autoencoder for 3D Molecular Denoising. AniDS introduces a structure-aware anisotropic noise generator that can produce atom-specific, full covariance matrices for Gaussian noise distributions to better reflect directional and structural variability in molecular systems. These covariances are derived from pairwise atomic interactions as anisotropic corrections to an isotropic base. Our design ensures that the resulting covariance matrices are symmetric, positive semi-definite, and SO(3)-equivariant, while providing greater capacity to model complex molecular dynamics. Extensive experiments show that AniDS outperforms prior isotropic and homoscedastic denoising models and other leading methods on the MD17 and OC22 benchmarks, achieving average relative improvements of 8.9% and 6.2% in force prediction accuracy. Our case study on a crystal and molecule structure shows that AniDS adaptively suppresses noise along the bonding direction, consistent with physicochemical principles.


Small Resamples, Sharp Guarantees: Convergence Rates for Resampled Studentized Quantile Estimators

Neural Information Processing Systems

Despite this broad applicability across econometrics, biostatistics, and machine-learning workflows, rigorous parameter-free guarantees for the soundness of the m-out-of-n bootstrap when estimating sample quantiles have remained elusive. This paper establishes such guarantees by analysing the estimator of sample quantiles obtained from m-out-of-n resampling of a dataset of length n. We first prove a central limit theorem for a fully data-driven version of the estimator that holds under a mild moment condition and involves no unknown nuisance parameters. We then show that the moment assumption is essentially tight by constructing a counter-example in which the CLT fails. Strengthening the assumptions slightly, we derive an Edgeworth expansion that delivers exact convergence rates and, as a corollary, a Berry-Esséen bound on the bootstrap approximation error. Finally, we illustrate the scope of our results by obtaining parameter-free asymptotic distributions for practical statistics, including the quantiles for random walk MH, and rewards of ergodic MDP's, thereby demonstrating the usefulness of our theory in modern estimation and learning tasks.


KungfuBot: Physics-Based Humanoid Whole-Body Control for Learning Highly-Dynamic Skills

Neural Information Processing Systems

Humanoid robots are promising to acquire various skills by imitating human behaviors. However, existing algorithms are only capable of tracking smooth, low-speed human motions, even with delicate reward and curriculum design. This paper presents a physics-based humanoid control framework, aiming to master highly-dynamic human behaviors such as Kungfu and dancing through multi-steps motion processing and adaptive motion tracking. For motion processing, we design a pipeline to extract, filter out, correct, and retarget motions, while ensuring compliance with physical constraints to the maximum extent. For motion imitation, we formulate a bi-level optimization problem to dynamically adjust the tracking accuracy tolerance based on the current tracking error, creating an adaptive curriculum mechanism. We further construct an asymmetric actor-critic framework for policy training. In experiments, we train whole-body control policies to imitate a set of highly dynamic motions. Our method achieves significantly lower tracking errors than existing approaches and is successfully deployed on the Unitree G1 robot, demonstrating stable and expressive behaviors. The project page is https://kungfubot.github.io.


R 2 ec: Towards Large Recommender Models with Reasoning

Neural Information Processing Systems

Large recommender models have extended LLMs as powerful recommenders via encoding or item generation, and recent breakthroughs in LLM reasoning synchronously motivate the exploration of reasoning in recommendation. In this work, we propose R$^2$ec, a unified large recommender model with intrinsic reasoning capability. R$^2$ec introduces a dual-head architecture that supports both reasoning chain generation and efficient item prediction in a single model, significantly reducing inference latency. To overcome the lack of annotated reasoning data, we design RecPO, a reinforcement learning framework that optimizes reasoning and recommendation jointly with a novel fused reward mechanism. Extensive experiments on three datasets demonstrate that R$^2$ec outperforms traditional, LLM-based, and reasoning-augmented recommender baselines, while further analyses validate its competitive efficiency among conventional LLM-based recommender baselines and strong adaptability to diverse recommendation scenarios.


HawkBench: Investigating Resilience of RAG Methods on Stratified Information-Seeking Tasks

Neural Information Processing Systems

In real-world information-seeking scenarios, users have dynamic and diverse needs, requiring RAG systems to demonstrate adaptable resilience. To comprehensively evaluate the resilience of current RAG methods, we introduce HawkBench, a human-labeled, multi-domain benchmark designed to rigorously assess RAG performance across categorized task types. By stratifying tasks based on information-seeking behaviors, HawkBench provides a systematic evaluation of how well RAG systems adapt to diverse user needs.Unlike existing benchmarks, which focus primarily on specific task types (mostly factoid queries) and rely on varying knowledge bases, HawkBench offers: (1) systematic task stratification to cover a broad range of query types, including both factoid and rationale queries, (2) integration of multi-domain corpora across all task types to mitigate corpus bias, and (3) rigorous annotation for high-quality evaluation.HawkBench includes 1,600 high-quality test samples, evenly distributed across domains and task types. Using this benchmark, we evaluate representative RAG methods, analyzing their performance in terms of answer quality and response latency. Our findings highlight the need for dynamic task strategies that integrate decision-making, query interpretation, and global knowledge understanding to improve RAG generalizability. We believe HawkBench serves as a pivotal benchmark for advancing the resilience of RAG methods and their ability to achieve general-purpose information seeking.


PathVQ: Reforming Computational Pathology Foundation Model for Whole Slide Image Analysis via Vector Quantization

Neural Information Processing Systems

Pathology whole slide image (WSI) analysis is vital for disease diagnosis and understanding. While foundation models (FMs) have driven recent advances, their scalability in pathology remains a key challenge. In particular, vision-language (VL) pathology FMs align visual features with language annotation for downstream tasks, but they rely heavily on large-scale image-text paired data, which is scarce thus limiting generalization. On the other hand, vision-only pathology FMs can leverage abundant unlabeled data via self-supervised learning (SSL). However, current approaches often use the [CLS] token from tile-level ViTs as slide-level input for efficiency (a tile with 224 224 pixels composed of 196 patches with 16 16 pixels).


MJ-Bench: Is Your Multimodal Reward Model Really a Good Judge for Text-to-Image Generation?

Neural Information Processing Systems

While text-to-image models like GPT-4o-Image and FLUX are rapidly proliferating, they often encounter challenges such as hallucination, bias, and the production of unsafe, low-quality output. To effectively address these issues, it is crucial to align these models with desired behaviors based on feedback from a multimodal judge. Despite their significance, current multimodal judges frequently undergo inadequate evaluation of their capabilities and limitations, potentially leading to misalignment and unsafe fine-tuning outcomes. To address this issue, we introduce MJ-Bench, a novel benchmark which incorporates a comprehensive preference dataset to evaluate multimodal judges in providing feedback for image generation models across six key perspectives: alignment, safety, image quality, bias, composition, and visualization. Specifically, we evaluate a large variety of multimodal judges including smaller-sized CLIP-based scoring models, open-source VLMs, and close-source VLMs on each decomposed subcategory of our preference dataset. Experiments reveal that close-source VLMs generally provide better feedback, with GPT-4o outperforming other judges in average. Compared with open-source VLMs, smaller-sized scoring models can provide better feedback regarding text-image alignment and image quality, while VLMs provide more accurate feedback regarding safety and generation bias due to their stronger reasoning capabilities. Further studies in feedback scale reveal that VLM judges can generally provide more accurate and stable feedback in natural language than numerical scales. Notably, human evaluations on end-to-end and fine-tuned models using separate feedback from these multimodal judges provide similar conclusions, further confirming the effectiveness of MJ-Bench.


PaTH Attention: Position Encoding via Accumulating Householder Transformations

Neural Information Processing Systems

The attention mechanism is a core primitive in modern large language models (LLMs) and AI more broadly. Since attention by itself is permutation-invariant, position encoding is essential for modeling structured domains such as language. Rotary position encoding (RoPE) has emerged as the de facto standard approach for position encoding and is part of many modern LLMs. However, in RoPE the key/query transformation between two elements in a sequence is only a function of their relative position and otherwise independent of the actual input. This limits the expressivity of RoPE-based transformers. This paper describes PaTH, a flexible data-dependent position encoding scheme based on accumulated products of Householder(like) transformations, where each transformation is data-dependent, i.e., a function of the input. We derive an efficient parallel algorithm for training through exploiting a compact representation of products of Householder matrices, and implement a FlashAttention-style blockwise algorithm. Across both targeted synthetic benchmarks and moderate-scale real-world language modeling experiments, we find that PaTH improves upon RoPE and other recent baselines. Finally, we show that we can convert pretrained RoPE transformers into PaTH with continued pretraining.


No-Regret Online Autobidding Algorithms in First-price Auctions

Neural Information Processing Systems

ROI constraints and budget constraints, is widely adopted by advertisers. A key challenge lies in designing algorithms for non-truthful mechanisms with ROI constraints. While prior work has addressed truthful auctions or non-truthful auctions with weaker benchmarks, this paper provides a significant improvement: We develop online bidding algorithms for repeated first-price auctions with ROI constraints, benchmarking against the optimal randomized strategy in hindsight. In the full feedback setting, where the maximum competing bid is observed, our algorithm achieves a near-optimal $\tilde O(\sqrt{T})$ regret bound, and in the bandit feedback setting (where the bidder only observes whether the bidder wins each auction), our algorithm attains $\tilde O(T^{3/4})$ regret bound.


Still on Windows 10? This 13 upgrade to Windows 11 Pro offers better security, AI features, and more

PCWorld

When you purchase through links in our articles, we may earn a small commission. Upgrade to Microsoft Windows 11 Pro for just $12.97 (MSRP $199) until June 14, and get access to Microsoft's latest security, productivity, and business-focused features for less than the cost of lunch. Windows 10 isn't getting any younger, and neither are the security risks that come with sticking to older software. As Microsoft shifts its focus to Windows 11, more users are looking for an affordable way to move to the company's current operating system without paying full retail price. Through June 14, you can grab a Windows 11 Pro license for only $12.97 (MSRP $199), making it one of the cheapest ways to upgrade your PC while this deal is available.