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 Large Language Model


Scaling and context steer LLMs along the same computational path as the human brain

Neural Information Processing Systems

Recent studies suggest that the representations learned by large language models (LLMs) are partially aligned to those of the human brain. However, whether and why this alignment score arises from a similar sequence of computations remains elusive. In this study, we explore this question by examining temporally-resolved brain signals of participants listening to 10 hours of an audiobook. We study these neural dynamics jointly with a benchmark encompassing 17 LLMs varying in size and architecture type. Our analyses confirm that LLMs and the brain generate representations in a similar order: specifically, activations in the initial layers of LLMs tend to best align with early brain responses, while the deeper layers of LLMs tend to best align with later brain responses. This brain-LLM alignment is consistent across transformers and recurrent architectures. However, its emergence depends on both model size and context length.


4d5f03fdb238255019826032ae7cc8e2-Paper-Datasets_and_Benchmarks_Track.pdf

Neural Information Processing Systems

Audio-visual understanding is a rapidly evolving field that seeks to integrate and interpret information from both auditory and visual modalities. Despite recent advances in multi-modal learning, existing benchmarks often suffer from strong visual bias - when answers can be inferred from visual data alone - and provide only aggregate scores that conflate multiple sources of error. This makes it difficult to determine whether models struggle with visual understanding, audio interpretation, or audio-visual alignment. In this work, we introduce DAVE (Diagnostic Audio Visual Evaluation), a novel benchmark dataset designed to systematically evaluate audio-visual models across controlled settings. DAVE alleviates existing limitations by (i) ensuring both modalities are necessary to answer correctly and (ii) decoupling evaluation into atomic subcategories. Our detailed analysis of state-of-the-art models reveals specific failure modes and provides targeted insights for improvement. By offering this standardized diagnostic framework, we aim to facilitate more robust development of audio-visual models.


ConfTuner: Training Large Language Models to Express Their Confidence Verbally

Neural Information Processing Systems

Large Language Models (LLMs) are increasingly deployed in high-stakes domains such as science, law, and healthcare, where accurate expressions of uncertainty are essential for reliability and trust. However, current LLMs are often observed to generate incorrect answers with high confidence--a phenomenon known as "overconfidence". Recent efforts have focused on calibrating LLMs' verbalized confidence: i.e., their expressions of confidence in text form, such as "I am 80% confident that...". Existing approaches either rely on prompt engineering or fine-tuning with heuristically generated uncertainty estimates, both of which have limited effectiveness and generalizability. Motivated by the notion of proper scoring rules for calibration in classical machine learning models, we introduce ConfTuner, a simple and efficient fine-tuning method that introduces minimal overhead and does not require ground-truth confidence scores or proxy confidence estimates. ConfTuner relies on a new loss function, tokenized Brier score, which we theoretically prove to be a proper scoring rule, intuitively meaning that it "correctly incentivizes the model to report its true probability of being correct". ConfTuner improves calibration across diverse reasoning tasks and generalizes to black-box models such as GPT-4o. Our results further show that better-calibrated confidence enables downstream gains in self-correction and model cascade, advancing the development of trustworthy LLM systems.


ADataset for Distilling Knowledge Priors from Literature for Therapeutic Design

Neural Information Processing Systems

AI-driven discovery can greatly reduce design time and enhance new therapeutics' effectiveness. Models using simulators explore broad design spaces but risk violating implicit constraints due to a lack of experimental priors. For example, in a new analysis across diverse models on the GuacaMol benchmark using supervised classifiers, over 60% of molecules proposed had a high probability of being mutagenic. In this work, we introduce Medex, a dataset of priors for design problems extracted from literature describing compounds used in lab settings. It is constructed with LLM pipelines for discovering therapeutic entities in relevant paragraphs and summarizing information in concise fair-use facts. Medex consists of 32.3 million pairs of natural language facts, and appropriate entity representations (i.e.


Who Speaks for the Trigger Dynamic Expert Routing in Mixture of Experts Transformers

Neural Information Processing Systems

Large language models (LLMs) with Mixture-of-Experts (MoE) architectures achieve impressive performance and efficiency by dynamically routing inputs to specialized subnetworks, known as experts. However, this sparse routing mechanism inherently exhibits task preferences due to expert specialization, introducing a new and underexplored vulnerability to backdoor attacks. In this work, we investigate the feasibility and effectiveness of injecting backdoors into MoE-based LLMs by exploiting their inherent expert routing preferences. We thus propose BadSwitch, a novel backdoor framework that integrates task-coupled dynamic trigger optimization with a sensitivity-guided Top-S expert tracing mechanism. Our approach jointly optimizes trigger embeddings during pretraining while identifying S most sensitive experts, subsequently constraining the Top-K gating mechanism to these targeted experts. Unlike traditional backdoor attacks that rely on superficial data poisoning or model editing, BadSwitch primarily embeds malicious triggers into expert routing paths with strong task affinity, enabling precise and stealthy model manipulation. Through comprehensive evaluations across three prominent MoE architectures (Switch Transformer, QwenMoE, and DeepSeekMoE), we demonstrate that BadSwitch can efficiently hijack pre-trained models with up to 100% success rate (ASR) while maintaining the highest clean accuracy (ACC) among all baselines. Furthermore, BadSwitch exhibits strong resilience against both text-level and model-level defense mechanisms, achieving 94.07%


How to Train Your LLMWeb Agent: AStatistical Diagnosis

Neural Information Processing Systems

LLM-based web agents have recently made significant progress, but much of it has occurred in closed-source systems, widening the gap with open-source alternatives. Progress has been held back by two key challenges, first, a narrow focus on singlestep tasks that overlooks the complexity of multi-step web interactions, and second, the high compute costs required to post-train LLM-based web agents. To address this, we present the first statistically grounded study on compute allocation for LLM web-agent post-training. Our approach uses a two-stage pipeline, training a Llama 3.1 8B student to imitate a Llama 3.3 70B teacher via SFT, followed by on-policy reinforcement learning. We find this process highly sensitive to hyperparameter choices in setting where exhaustive sweeps are impractical. To spare others from expensive trial-and-error, we sample 1,370 configurations and use bootstrapping to estimate effective hyperparameters. Our results show that combining SFT with on-policy RL consistently outperforms either approach alone on both WorkArena and MiniWob++. Further, this strategy only requires 55% of the compute to match the peak of pure SFT on MiniWob++, pushing the compute-performance Pareto frontier and is the only strategy that can close the gap with closed-source models.


Understanding protein function with a multimodal retrieval-augmented foundation model

Neural Information Processing Systems

Protein language models (PLMs) learn probability distributions over natural protein sequences. By learning from hundreds of millions of natural protein sequences, protein understanding and design capabilities emerge. Recent works have shown that scaling these models improves structure prediction, but does not seem to improve mutation understanding and representation quality for protein function prediction. We introduce PoET-2, a multimodal, retrieval-augmented protein foundation model that incorporates in-context learning of family-specific evolutionary constraints with optional structure conditioning to learn generative distributions over protein sequences. PoET-2 uses a hierarchical transformer encoder that is equivariant to sequence context ordering and a dual decoder architecture with both causal and masked language modeling objectives, allowing PoET-2 to operate in both fully generative and bidirectional representation learning modes. PoET-2 achieves stateof-the-art performance on zero-shot variant effect prediction, excelling at scoring variants with multiple mutations and challenging indel mutations. In supervised settings, PoET-2 embeddings outperform previous methods for learning sequencefunction relationships, especially with small datasets. This work highlights the benefits of combining retrieval augmentation with multimodal, family-centric modeling for advancing protein foundation models. 1


Activated LoRA: Fine-tuned LLMs for Intrinsics

Neural Information Processing Systems

Low-Rank Adaptation (LoRA) has emerged as a highly efficient framework for finetuning the weights of large foundation models, and has become the go-to method for data-driven customization of LLMs. Despite the promise of highly customized behaviors and capabilities, switching between relevant LoRAs in a multiturn setting is inefficient, as the key-value (KV) cache of the entire turn history must be recomputed with the LoRA weights before generation can begin. To address this problem, we propose Activated LoRA (aLoRA), an adapter architecture which modifies the LoRA framework to only adapt weights for the tokens in the sequence after the aLoRA is invoked. This change crucially allows aLoRA to accept the base model's KV cache of the input string, meaning that aLoRA can be instantly activated whenever needed in a chain without recomputing the prior keys and values. This enables building what we call intrinsics, i.e. specialized models invoked to perform well-defined operations on portions of an input chain or conversation that otherwise uses the base model by default. We train a set of aLoRA-based intrinsics models, demonstrating competitive accuracy with standard LoRA while significantly improving inference efficiency. We contributed our Activated LoRA implementation to the Huggingface PEFT library.1


Consistently Simulating Human Personas with Multi-Turn Reinforcement Learning

Neural Information Processing Systems

Large Language Models (LLMs) are increasingly used to simulate human users in interactive settings such as therapy, education, and social role-play. While these simulations enable scalable training and evaluation of AI agents, off-the-shelf LLMs often drift from their assigned personas, contradict earlier statements, or abandon role-appropriate behavior. We introduce a unified framework for evaluating and improving persona consistency in LLM-generated dialogue. We define three automatic metrics--prompt-to-line consistency, line-to-line consistency, and Q&A consistency--that capture different types of persona drift and validate each against human annotations. Using these metrics as reward signals, we apply multiturn reinforcement learning to fine-tune LLMs for three user roles: a patient, a student, and a social chat partner. Our method reduces inconsistency by over 55%, resulting in more coherent, faithful, and trustworthy simulated users.


Orient Anything V2: Unifying Orientation and Rotation Understanding

Neural Information Processing Systems

This work presents Orient Anything V2, an enhanced foundation model for unified understanding of object 3D orientation and rotation from single or paired images. Building upon Orient Anything V1, which defines orientation via a single unique front face, V2 extends this capability to handle objects with diverse rotational symmetries and directly estimate relative rotations. These improvements are enabled by four key innovations: 1) Scalable 3D assets synthesized by generative models, ensuring broad category coverage and balanced data distribution; 2) An efficient, model-in-the-loop annotation system that robustly identifies 0to N valid front faces for each object; 3) A symmetry-aware, periodic distribution fitting objective that captures all plausible front-facing orientations, effectively modeling object rotational symmetry; 4) A multi-frame architecture that directly predicts relative object rotations. Extensive experiments show that Orient Anything V2 achieves state-of-the-art zero-shot performance on orientation estimation, 6DoF pose estimation, and object symmetry recognition across 11 widely used benchmarks. The model demonstrates strong generalization, significantly broadening the applicability of orientation estimation in diverse downstream tasks.