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EDBench: Large-Scale Electron Density Data for Molecular Modeling

Neural Information Processing Systems

Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) ฯ(r) in accurately understanding molecular force fields (MFFs). ED describes the probability of finding electrons at specific locations around atoms or molecules, which uniquely determines all ground state properties (such as energy, molecular structure, etc.) of interactive multi-particle systems according to the HohenbergKohn theorem. However, the calculation of ED relies on the time-consuming first-principles density functional theory (DFT), which leads to the lack of largescale ED data and limits its application in MLFFs. In this paper, we introduce EDBench, a large-scale, high-quality dataset of ED designed to advance learningbased research at the electronic scale. Built upon the PCQM4Mv2, EDBench provides accurate ED data, covering 3.3 million molecules. To comprehensively evaluate the ability of models to understand and utilize electronic information, we design a suite of ED-centric benchmark tasks spanning prediction, retrieval, and generation. Our evaluation of several state-of-the-art methods demonstrates that learning from EDBench is not only feasible but also achieves high accuracy. Moreover, we show that learning-based methods can efficiently calculate ED with comparable precision while significantly reducing the computational cost relative to traditional DFT calculations. All data and benchmarks from EDBench will be freely available, laying a robust foundation for ED-driven drug discovery and materials science.


DartQuant: Efficient Rotational Distribution Calibration for LLMQuantization

Neural Information Processing Systems

Quantization plays a crucial role in accelerating the inference of large-scale models, and rotational matrices have been shown to effectively improve quantization performance by smoothing outliers. However, end-to-end fine-tuning of rotational optimization algorithms incurs high computational costs and is prone to overfitting. To address this challenge, we propose an efficient distribution-aware rotational calibration method, DartQuant, which reduces the complexity of rotational optimization by constraining the distribution of the activations after rotation. This approach also effectively reduces reliance on task-specific losses, thereby mitigating the risk of overfitting. Additionally, we introduce the QR-Orth optimization scheme, which replaces expensive alternating optimization with a more efficient solution. In a variety of model quantization experiments, DartQuant demonstrates superior performance. Compared to existing methods, it achieves 47 acceleration and 10 memory savings for rotational optimization on a 70B model. Furthermore, it is the first to successfully complete rotational calibration for a 70B model on a single 3090 GPU, making quantization of large language models feasible in resource-constrained environments.


MINGLE: Mixture of Null-Space Gated Low-Rank Experts for Test-Time Continual Model Merging

Neural Information Processing Systems

However, existing methods face two critical challenges: parameter interference among tasks, which leads to catastrophic forgetting, and limited adaptability to evolving test distributions. To address these issues, we introduce the task of Test-Time Continual Model Merging (TTCMM), which leverages a small set of unlabeled test samples during inference to alleviate parameter conflicts and handle distribution shifts. We propose MINGLE, a novel framework for TTCMM. MINGLE employs a mixture-of-experts architecture with parameter-efficient, low-rank experts, which enhances adaptability to evolving test distributions while dynamically merging models to mitigate conflicts. To further reduce forgetting, we propose Null-Space Constrained Gating, which restricts gating updates to subspaces orthogonal to prior task representations, thereby suppressing activations on old tasks and preserving past knowledge. We further introduce an Adaptive Relaxation Strategy that adjusts constraint strength dynamically based on interference signals observed during test-time adaptation, striking a balance between stability and adaptability. Extensive experiments on standard continual merging benchmarks demonstrate that MINGLE achieves robust generalization, significantly reduces forgetting, and consistently surpasses previous state-of-the-art methods by 7-9% on average across diverse task orders.


GAM-Agent: Game-Theoretic and Uncertainty-Aware Collaboration for Complex Visual Reasoning

Neural Information Processing Systems

We propose GAM-Agent, a game-theoretic multi-agent framework for enhancing vision-language reasoning. Unlike prior single-agent or monolithic models, GAM-Agent formulates the reasoning process as a non-zero-sum game between base agents--each specializing in visual perception subtasks--and a critical agent that verifies logic consistency and factual correctness. Agents communicate via structured claims, evidence, and uncertainty estimates. The framework introduces an uncertainty-aware controller to dynamically adjust agent collaboration, triggering multi-round debates when disagreement or ambiguity is detected.


NaDRO: Leveraging Dual-Reward Strategies for LLMs Training on Noisy Data

Neural Information Processing Systems

Group Relative Policy Optimization (GRPO) fine-tuning has demonstrated significant enhancements in reasoning tasks. However, it often relies on high quality labeled dataset, which is typically difficult to obtain. To address this challenge, we introduce Noise-Aware Dual-Reward Optimization (NaDRO) to effectively enhances the training of Large Language Models (LLMs) under noisy or ambiguous supervision. NaDRO operates through two key components: (1) Preference-based Outcome Reward (POR),which makes a principled bias-variance tradeoff, reducing training variance by learning from robust preference rankings instead of overfitting to single-best estimates; and (2) Context Perception Reward (CPR) mechanism, which ensures that LLMs conduct necessary qualitative assessment of the current problem state to foster deeper situational understanding prior to decision-making.


QiMeng-MuPa: Mutual-Supervised Learning for Sequential-to-Parallel Code Translation

Neural Information Processing Systems

The rise of GPU-based high-performance computing (HPC) has driven the widespread adoption of parallel programming models such as CUDA. Yet, the inherent complexity of parallel programming creates a demand for the automated sequential-to-parallel approaches. However, data scarcity poses a significant challenge for machine learning-based sequential-to-parallel code translation. Although recent back-translation methods show promise, they still fail to ensure functional equivalence in the translated code. In this paper, we propose QiMeng-MuPa, a novel Mutual-Supervised Learning framework for Sequential-to-Parallel code translation, to address the functional equivalence issue.


Assignments for Congestion-Averse Agents: Seeking Competitive and Envy-Free Solutions

Neural Information Processing Systems

We investigate congested assignment problems where agents have preferences over both resources and their associated congestion levels. These agents are averse towards congestion, i.e., consistently preferring lower congestion for identical resources. Such scenarios are ubiquitous across domains including traffic management and school choice, where fair resource allocation is essential. We focus on the concept of competitiveness, recently introduced by Bogomolnaia and Moulin [6], and contribute a polynomial-time algorithm that determines competitiveness, resolving their open question. Additionally, we explore two optimization variants of congested assignments by examining the problem of finding envy-free or maximally competitive assignments that guarantee a certain amount of social welfare for every agent, termed top-guarantees [6]. While we prove that both problems are NP-hard, we develop parameterized algorithms with respect to the number of agents or resources.


Dependency Parsing is More Parameter-Efficient with Normalization

Neural Information Processing Systems

Dependency parsing is the task of inferring natural language structure, often approached by modeling word interactions via attention through biaffine scoring. This mechanism works like self-attention in Transformers, where scores are calculated for every pair of words in a sentence. However, unlike Transformer attention, biaffine scoring does not use normalization prior to taking the softmax of the scores. In this paper, we provide theoretical evidence and empirical results revealing that a lack of normalization necessarily results in overparameterized parser models, where the extra parameters compensate for the sharp softmax outputs produced by high variance inputs to the biaffine scoring function. We argue that biaffine scoring can be made substantially more efficient by performing score normalization. We conduct experiments on semantic and syntactic dependency parsing in multiple languages, along with latent graph inference on non-linguistic data, using various settings of a k-hop parser. We train N-layer stacked BiLSTMs and evaluate the parser's performance with and without normalizing biaffine scores. Normalizing allows us to achieve state-of-the-art performance with fewer samples and trainable parameters.


State Space Prompting via Gathering and Spreading Spatio-Temporal Information for Video Understanding

Neural Information Processing Systems

Recently, pre-trained state space models have shown great potential for video classification, which sequentially compresses visual tokens in videos with linear complexity, thereby improving the processing efficiency of video data while maintaining high performance. To apply powerful pre-trained models to downstream tasks, prompt learning is proposed to achieve efficient downstream task adaptation with only a small number of fine-tuned parameters. However, the sequentially compressed visual prompt tokens fail to capture the spatial and temporal contextual information in the video, thus limiting the effective propagation of spatial information within a video frame and temporal information between frames in the state compression model and the extraction of discriminative information. To tackle the above issue, we proposed a State Space Prompting (SSP) method for video understanding, which combines intra-frame and inter-frame prompts to aggregate and propagate key spatiotemporal information in the video. Specifically, an Intra-Frame Gathering (IFG) module is designed to aggregate spatial key information within each frame. Besides, an Inter-Frame Spreading (IFS) module is designed to spread discriminative spatio-temporal information across different frames.


Russia preparing hybrid attacks on NATO's eastern flank, intelligence warns

FOX News

Latvian intelligence says Russia is preparing military provocations against Baltic states or Poland, including drones and missiles, to pressure NATO to stop supporting Ukraine.