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 Large Language Model


Few-Shot Learning from Gigapixel Images via Hierarchical Vision-Language Alignment and Modeling

Neural Information Processing Systems

Vision-language models (VLMs) have recently been integrated into multiple instance learning (MIL) frameworks to address the challenge of few-shot, weakly supervised classification of whole slide images (WSIs). A key trend involves leveraging multi-scale information to better represent hierarchical tissue structures. However, existing methods often face two key limitations: (1) insufficient modeling of interactions within the same modalities across scales (e.g., 5 and 20) and (2) inadequate alignment between visual and textual modalities on the same scale. To address these gaps, we propose HiVE-MIL, a hierarchical vision-language framework that constructs a unified graph consisting of (1) parent-child links between coarse (5) and fine (20) visual/textual nodes to capture hierarchical relationships, and (2) heterogeneous intra-scale edges linking visual and textual nodes on the same scale. To further enhance semantic consistency, HiVE-MIL incorporates a two-stage, text-guided dynamic filtering mechanism that removes weakly correlated patch-text pairs, and introduces a hierarchical contrastive loss to align textual semantics across scales. Extensive experiments on TCGA breast, lung, and kidney cancer datasets demonstrate that HiVE-MIL consistently outperforms both traditional MIL and recent VLM-based MIL approaches, achieving gains of up to 4.1% in macro F1 under 16-shot settings. Our results demonstrate the value of jointly modeling hierarchical structure and multimodal alignment for efficient and scalable learning from limited pathology data.


MODELSHAPLEY: Find Your Ideal Parameter Player via One Gradient Backpropagation

Neural Information Processing Systems

Measuring parameter importance is crucial for understanding and optimizing large language models (LLMs). Existing work predominantly focuses on pruning or probing at neuron/feature levels without fully considering the cooperative behaviors of model parameters. In this paper, we introduce a novel approach-MODEL SHAPLEY to quantify parameter importance based on the Shapley value, a principled method from cooperative game theory that captures both individual and synergistic contributions among parameters, via only one gradient backpropagation. We derive a scalable second-order approximation to compute Shapley values at the parameter level, leveraging blockwise Fisher information for tractability in large-scale settings. Our method enables fine-grained differentiation of parameter importance, facilitating targeted knowledge injection and model compression. Through mini-batch Monte Carlo updates and efficient approximation of the Hessian structure, we achieve robust Shapley-based attribution with only modest computational overhead. Experimental results indicate that this cooperative game perspective enhances interpretability, guides more effective parameter-specific fine-tuning and model compressing, and paves the way for continuous model improvement in various downstream tasks.


RobustMerge: Parameter-Efficient Model Merging for MLLMs with Direction Robustness

Neural Information Processing Systems

Fine-tuning pre-trained models with custom data leads to numerous expert models on specific tasks. Merging models into one universal model to empower multi-task ability refraining from data leakage has gained popularity. With the expansion in data and model size, parameter-efficient tuning becomes the common practice for obtaining task-specific models efficiently. However, few methods are dedicated to efficient merging, and existing methods designed for full fine-tuning merging fail under efficient merging. To address the issue, we analyze from low-rank decomposition and reveal that direction robustness during merging is crucial for merging efficient modules. We furthermore uncover that compensating for the gap between stark singular values contributes to direction robustness. Therefore, we propose RobustMerge, a training-free parameter-efficient merging method with complementary parameter adaptation to maintain direction robustness. Specifically, we (1) prune parameters and scale coefficients from inter-parameter relations for singular values to maintain direction stability away from task interference, and (2) perform cross-task normalization to enhance unseen task generalization. We establish a benchmark consisting of diverse multimodal tasks, on which we conduct experiments to certify the outstanding performance and generalizability of our method.


Quantifying and Auditing LLM Evaluation via Positive--Unlabeled Learning

arXiv.org Machine Learning

Large Language Models (LLMs) are increasingly used as judges for scalable evaluation, yet such LLM--as--a--Judge systems exhibit systematic biases that are decoupled from semantic quality, most notably verbosity bias. Meanwhile, human supervision is costly and typically selective, yielding reliable positive judgments but leaving most outputs unlabelled and potentially mixed in quality. We formulate LLM evaluation under selective human supervision as a positive--unlabelled learning problem and propose a geometric auditing framework based on Partial Optimal Transport. By aligning a small set of human--verified positives with a reliable subset of unlabelled outputs in a fixed embedding space, our method identifies human--consistent preferences and corrects biased judges without retraining. Experiments demonstrate improved alignment with human preferences, increased robustness to presentation biases, and interpretable confidence estimates, offering a scalable and statistically grounded alternative to existing LLM--as--a--judge pipelines.


Far from the Shallow: Brain-Predictive Reasoning Embedding through Residual Disentanglement

Neural Information Processing Systems

Understanding how the human brain progresses from processing simple linguistic inputs to performing high-level reasoning is a fundamental challenge in neuroscience. While modern large language models (LLMs) are increasingly used to model neural responses to language, their internal representations are highly "entangled," mixing information about lexicon, syntax, meaning, and reasoning. This entanglement biases conventional brain encoding analyses toward linguistically shallow features (e.g., lexicon and syntax), making it difficult to isolate the neural substrates of cognitively deeper processes. Here, we introduce a residual disentanglement method that computationally isolates these components. By first probing an LM to identify feature-specific layers, our method iteratively regresses out lower-level representations to produce four nearly orthogonal embeddings for lexicon, syntax, meaning, and, critically, reasoning. We used these disentangled embeddings to model intracranial (ECoG) brain recordings from neurosurgical patients listening to natural speech. We show that: 1) This isolated reasoning embedding exhibits unique predictive power, accounting for variance in neural activity not explained by other linguistic features and even extending to the recruitment of visual regions beyond classical language areas.


CoC-VLA: Delving into Adversarial Domain Transfer for Explainable Autonomous Driving via Chain-of-Causality Visual-Language-Action Model

Neural Information Processing Systems

Autonomous driving represents a prominent application of artificial intelligence. Recent approaches have shifted from focusing solely on common scenarios to addressing complex, long-tail situations such as subtle human behaviors, traffic accidents, and non-compliant driving patterns. Given the demonstrated capabilities of large language models (LLMs) in understanding visual and natural language inputs and following instructions, recent methods have integrated LLMs into autonomous driving systems to enhance reasoning, interpretability, and performance across diverse scenarios. However, existing methods typically rely either on realworld data, which is suitable for industrial deployment, or on simulation data tailored to rare or hard case scenarios. Few approaches effectively integrate the complementary advantages of both data sources.


RETRO-R1: LLM-based Agentic Retrosynthesis

Neural Information Processing Systems

Retrosynthetic planning is a fundamental task in chemical discovery. Due to the vast combinatorial search space, identifying viable synthetic routes remains a significant challenge-even for expert chemists. Recent advances in Large Language Models (LLMs), particularly equipped with reinforcement learning, have demonstrated strong human-like reasoning and planning abilities, especially in mathematics and code problem solving. This raises a natural question: Can the reasoning capabilities of LLMs be harnessed to develop an AI chemist capable of learning effective policies for multi-step retrosynthesis? In this study, we introduce RETROR1, a novel LLM-based retrosynthesis agent trained via reinforcement learning to design molecular synthesis pathways. Unlike prior approaches, which typically rely on single-turn, question-answering formats, RETRO-R1 interacts dynamically with plug-in single-step retrosynthesis tools and learns from environmental feedback. Experimental results show that RETRO-R1 achieves a 55.79% pass@1 success rate, surpassing the previous state of the art by 8.95%. Notably, RETRO-R1 demonstrates strong generalization to out-of-domain test cases, where existing methods tend to fail despite their high in-domain performance. Our work marks a significant step toward equipping LLMs with advanced, chemist-like reasoning abilities, highlighting the promise of reinforcement learning for enabling data-efficient, generalizable, and sophisticated scientific problem-solving in LLM-based agents.


SeCon-RAG: ATwo-Stage Semantic Filtering and Conflict-Free Framework for Trustworthy RAG

Neural Information Processing Systems

Retrieval-augmented generation (RAG) systems enhance large language models (LLMs) with external knowledge but are vulnerable to corpus poisoning and contamination attacks, which can compromise output integrity. Existing defenses often apply aggressive filtering, leading to unnecessary loss of valuable information and reduced reliability in generation. To address this problem, we propose a two-stage semantic filtering and conflict-free framework for trustworthy RAG. In the first stage, we perform a joint filter with semantic and cluster-based filtering which is guided by the Entity-intent-relation extractor (EIRE). EIRE extracts entities, latent objectives, and entity relations from both the user query and filtered documents, scores their semantic relevance, and selectively adds valuable documents into the clean retrieval database. In the second stage, we proposed an EIRE-guided conflict-aware filtering module, which analyzes semantic consistency between the query, candidate answers, and retrieved knowledge before final answer generation, filtering out internal and external contradictions that could mislead the model. Through this two-stage process, SeCon-RAG effectively preserves useful knowledge while mitigating conflict contamination, achieving significant improvements in both generation robustness and output trustworthiness. Extensive experiments across various LLMs and datasets demonstrate that the proposed SeCon-RAG markedly outperforms state-of-the-art defense methods.


1 Supplementary Material

Neural Information Processing Systems

To investigate this further, we first observe that Claude-3.7-Sonnet Figure 1 shows the average pass rate under budgets of 12,000, 10 14,000, 16,000, and 17,000 tokens. As the data demonstrate, enlarging the thinking budget yields no 11 appreciable improvement in performance. This finding underscores 14 the challenging nature of ENGDESIGN and suggests its value as a rigorous testbed for future efforts 15 to enhance LLMs' engineering design proficiency. Figure 1: Average pass rate (%) of Claude-3.7-Thinking


Composing Global Solutions to Reasoning Tasks via Algebraic Objects in Neural Nets

Neural Information Processing Systems

We prove rich algebraic structures of the solution space for 2-layer neural networks with quadratic activation and L2 loss, trained on reasoning tasks in Abelian group (e.g., modular addition). Such a rich structure enables analytical construction of global optimal solutions from partial solutions that only satisfy part of the loss, despite its high nonlinearity.