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 Large Language Model


FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models

Neural Information Processing Systems

Large language models (LLMs) have gained significant attention in chemistry. However, most existing datasets center on molecular-level property prediction and overlook the role of fine-grained functional group (FG) information. Incorporating FG-level data can provide valuable prior knowledge that links molecular structures with textual descriptions, which can be used to build more interpretable, structure-aware LLMs for reasoning on molecule-related tasks. Moreover, LLMs can learn from such fine-grained information to uncover hidden relationships between specific functional groups and molecular properties, thereby advancing molecular design and drug discovery. Here, we introduce FGBench, a dataset comprising 625K molecular property reasoning problems with functional group information. Functional groups are precisely annotated and localized within the molecule, which ensures the dataset's interoperability thereby facilitating further multimodal applications. FGBench includes both regression and classification tasks on 245 different functional groups across three categories for molecular property reasoning: (1) single functional group impacts, (2) multiple functional group interactions, and (3) direct molecular comparisons. In the benchmark of state-of-the-art LLMs on 7K curated data, the results indicate that current LLMs struggle with FG-level property reasoning, highlighting the need to enhance reasoning capabilities in LLMs for chemistry tasks. We anticipate that the methodology employed in FGBench to construct datasets with functional group-level information will serve as a foundational framework for generating new question-answer pairs, enabling LLMs to better understand fine-grained molecular structure-property relationships.


OWMM-Agent: Open World Mobile Manipulation With Multi-modal Agentic Data Synthesis

Neural Information Processing Systems

The rapid progress of navigation, manipulation, and vision models has made mobile manipulators capable in many specialized tasks. However, the open-world mobile manipulation (OWMM) task remains a challenge due to the need for generalization to open-ended instructions and environments, as well as the systematic complexity to integrate high-level decision making with low-level robot control based on both global scene understanding and current agent state. To address this complexity, we propose a novel multi-modal agent architecture that maintains multi-view scene frames and agent states for decision-making and controls the robot by function calling. A second challenge is the hallucination from domain shift. To enhance the agent performance, we further introduce an agentic data synthesis pipeline for the OWMM task to adapt the VLM model to our task domain with instruction fine-tuning. We highlight our fine-tuned OWMM-VLM as the first dedicated foundation model for mobile manipulators with global scene understanding, robot state tracking, and multi-modal action generation in a unified model. Through experiments, we demonstrate that our model achieves SOTA performance compared to other foundation models including GPT-4o and strong zero-shot generalization in real world. The project page is at https://hhyhrhy.github.io/owmm-agent-project.


FACT: Mitigating Inconsistent Hallucinations in LLMs via Fact-Driven Alternating Code-Text Training

Neural Information Processing Systems

Inconsistent hallucinations remain a major challenge for large language models (LLMs), undermining the accuracy and reliability of fact-based reasoning in real-world applications. Existing approaches often rely on task-specific training or adaptation, such as hand-crafted synthetic datasets for domain tasks or solutions mainly focused on numerical reasoning, thereby limiting generalizability to broader, unseen NLP tasks. Inspired by the structural rigor and logical consistency of programming languages, we observe that fact-based texts can be mapped to programming structures due to their inherent patterns. We further propose FACT, a novel Fact-driven Alternating Code-text Training framework that alternates between text-to-code and code-to-text prediction. FACT is the first task-agnostic paradigm that embeds code and natural language in a shared semantic space, thereby transferring the logical consistency of code to LLM outputs in NLP tasks. Experiments show that with only a small subset of Wiki-40B-en for training, FACT reduces inconsistent hallucinations by 2.7%-8.0%


AutoToM: Scaling Model-based Mental Inference via Automated Agent Modeling

Neural Information Processing Systems

Theory of Mind (ToM), the ability to understand people's minds based on their behavior, is key to developing socially intelligent agents. Current approaches to ToM reasoning either rely on prompting Large Language Models (LLMs), which are prone to systematic errors, or use handcrafted, rigid agent models for model-based inference, which are more robust but fail to generalize across domains. In this work, we introduce, an automated agent modeling method for scalable, robust, and interpretable mental inference. Given a ToM problem, first proposes an initial agent model and then performs automated Bayesian inverse planning based on this model, leveraging an LLM backend.


Silencer: From Discovery to Mitigation of Self-Bias in LLM-as-Benchmark-Generator

Neural Information Processing Systems

LLM-as-Benchmark-Generator methods have been widely studied as a supplement to human annotators for scalable evaluation, while the potential biases within this paradigm remain underexplored. In this work, we systematically define and validate the phenomenon of inflated performance in models evaluated on their self-generated benchmarks, referred to as self-bias, and attribute it to sub-biases arising from question domain, language style, and wrong labels. On this basis, we propose Silencer, a general framework that leverages the heterogeneity between multiple generators at both the sample and benchmark levels to neutralize bias and generate high-quality, self-bias-silenced benchmark. Experimental results across various settings demonstrate that Silencer can suppress self-bias to near zero, significantly improve evaluation effectiveness of the generated benchmark (with an average improvement from 0.655 to 0.833 in Pearson correlation with high-quality human-annotated benchmark), while also exhibiting strong generalizability.


Learning to Watermark: A Selective Watermarking Framework for Large Language Models via Multi-Objective Optimization

Neural Information Processing Systems

The rapid development of LLMs has raised concerns about their potential misuse, leading to various watermarking schemes that typically offer high detectability. However, existing watermarking techniques often face trade-off between watermark detectability and generated text quality. In this paper, we introduce Learning to Watermark (LTW), a novel selective watermarking framework that leverages multi-objective optimization to effectively balance these competing goals. LTW features a lightweight network that adaptively decides when to apply the watermark by analyzing sentence embeddings, token entropy, and current watermarking ratio. Training of the network involves two specifically constructed loss functions that guide the model toward Pareto-optimal solutions, thereby harmonizing watermark detectability and text quality. By integrating LTW with two baseline watermarking methods, our experimental evaluations demonstrate that LTW significantly enhances text quality without compromising detectability. Our selective watermarking approach offers a new perspective for designing watermarks for LLMs and a way to preserve high text quality for watermarks.


Watch and Listen: Understanding Audio-Visual-Speech Moments with Multimodal LLM

Neural Information Processing Systems

Humans naturally understand moments in a video by integrating visual and auditory cues. For example, localizing a scene in the video like "A scientist passionately speaks on wildlife conservation as dramatic orchestral music plays, with the audience nodding and applauding" requires simultaneous processing of visual, audio, and speech signals. However, existing models often struggle to effectively fuse and interpret audio information, limiting their capacity for comprehensive video temporal understanding. To address this, we present TriSense, a triple-modality large language model designed for holistic video temporal understanding through the integration of visual, audio, and speech modalities. Central to TriSense is a Query-Based Connector that adaptively reweights modality contributions based on the input query, enabling robust performance under modality dropout and allowing flexible combinations of available inputs. To support TriSense's multimodal capabilities, we introduce TriSense-2M, a high-quality dataset of over 2 million curated samples generated via an automated pipeline powered by fine-tuned LLMs. TriSense-2M includes long-form videos and diverse modality combinations, facilitating broad generalization. Extensive experiments across multiple benchmarks demonstrate the effectiveness of TriSense and its potential to advance multimodal video analysis.


Tool-Augmented Spatiotemporal Reasoning for Streamlining Video Question Answering Task

Neural Information Processing Systems

Video Question Answering (VideoQA) task serves as a critical playground for evaluating whether foundation models can effectively perceive, understand, and reason about dynamic real-world scenarios. However, existing Multimodal Large Language Models (MLLMs) struggle with simultaneously ensuring the ability to model spatial relationships between video frames and to understand the causal dynamics of temporal evolution on complex and reasoning-intensive VideoQA. In this work, we equip MLLM with a comprehensive and extensible Video Toolkit, to enhance MLLM's spatiotemporal reasoning capabilities as well as guarantee the harmony between the quantity and diversity of tools. To better control the tool invocation sequence and avoid toolchain shortcut issues, we propose a Spatiotemporal Reasoning Framework (STAR) that strategically schedules temporal and spatial tools, thereby progressively localizing the key area in the video. Our STAR framework enhances GPT-4o using lightweight tools, achieving an 8.2% gain on VideoMME and 4.6% on LongVideoBench. We believe that our proposed Video Toolkit and STAR framework make an important step towards building autonomous and intelligent video analysis assistants.


Uni-MuMER: Unified Multi-Task Fine-Tuning of Vision-Language Model for Handwritten Mathematical Expression Recognition

Neural Information Processing Systems

Handwritten Mathematical Expression Recognition (HMER) remains a persistent challenge in Optical Character Recognition (OCR) due to the inherent freedom of symbol layouts and variability in handwriting styles. Prior methods have faced performance bottlenecks by proposing isolated architectural modifications, making them difficult to integrate coherently into a unified framework. Meanwhile, recent advances in pretrained vision-language models (VLMs) have demonstrated strong cross-task generalization, offering a promising foundation for developing unified solutions. In this paper, we introduce Uni-MuMER, which fully fine-tunes a VLM for the HMER task without modifying its architecture, effectively injecting domain-specific knowledge into a generalist framework. Our method integrates three data-driven tasks: Tree-Aware Chain-of-Thought (Tree-CoT) for structured spatial reasoning, Error-Driven Learning (EDL) for reducing confusion among visually similar characters, and Symbol Counting (SC) for improving recognition consistency in long expressions. Experiments on the CROHME and HME100K datasets show that Uni-MuMER achieves super state-of-the-art performance, outperforming the best lightweight specialized model SSAN by 16.31\% and the top-performing VLM Gemini2.5-flash by 24.42\% under zero-shot setting. Our datasets, models, and code are open-sourced at: https://github.com/BFlameSwift/Uni-MuMER


CoVoMix2: Advancing Zero-Shot Dialogue Generation with Fully Non-Autoregressive Flow Matching

Neural Information Processing Systems

Generating natural-sounding, multi-speaker dialogue is crucial for applications such as podcast creation, virtual agents, and multimedia content generation. However, existing systems struggle to maintain speaker consistency, model overlapping speech, and synthesize coherent conversations efficiently. In this paper, we introduce CoVoMix2, a fully non-autoregressive framework for zero-shot multi-talker dialogue generation. CoVoMix2 directly predicts mel-spectrograms from multi-stream transcriptions using a flow-matching-based generative model, eliminating the reliance on intermediate token representations. To better capture realistic conversational dynamics, we propose transcription-level speaker disentanglement, sentence-level alignment, and prompt-level random masking strategies. Our approach achieves state-of-the-art performance, outperforming strong baselines like MoonCast and Sesame in speech quality, speaker consistency, and inference speed. Notably, CoVoMix2 operates without requiring transcriptions for the prompt and supports controllable dialogue generation, including overlapping speech and precise timing control, demonstrating strong generalizability to real-world speech generation scenarios.