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 Large Language Model


Interpretable Next-token Prediction via the Generalized Induction Head

Neural Information Processing Systems

While large transformer models excel in predictive performance, their lack of interpretability restricts their usefulness in high-stakes domains. To remedy this, we propose the Generalized Induction-Head Model (GIM), an interpretable model for next-token prediction inspired by the observation of "induction heads" in LLMs. GIM is a retrieval-based module that identifies similar sequences in the input context by combining exact n-gram matching and fuzzy matching based on a neural similarity metric. We evaluate GIM in two settings: language modeling and fMRI response prediction. In language modeling, GIM improves next-token prediction by up to 25%p over interpretable baselines, significantly narrowing the gap with black-box LLMs. In an fMRI setting, GIM improves neural response prediction by 20% and offers insight into the language selectivity of the brain. GIM represents a significant step toward uniting interpretability and performance across domains.


Trajectory Bellman Residual Minimization: ASimple Value-Based Method for LLMReasoning

Neural Information Processing Systems

Policy-based methods currently dominate reinforcement learning (RL) pipelines for large language model (LLM) reasoning, leaving value-based approaches largely unexplored. We revisit the classical paradigm of Bellman Residual Minimization and introduce Trajectory Bellman Residual Minimization (TBRM), an algorithm that naturally adapts this idea to LLMs, yielding a simple yet effective off-policy algorithm that optimizes a single trajectory-level Bellman objective using the model's own logits as Q-values. TBRM removes the need for critics, importancesampling ratios, or clipping, and can operate with only one rollout per prompt. We prove convergence to the near-optimal KL-regularized policy from arbitrary offpolicy data via an improved change-of-trajectory-measure analysis. Experiments on standard mathematical-reasoning benchmarks show that TBRM matches or surpasses policy-based baselines, like PPO and GRPO, with comparable or lower computational and memory overhead. Our results indicate that value-based RL might be a principled and efficient alternative for enhancing reasoning capabilities in LLMs.


Seeds of Structure: Patch PCAReveals Universal Compositional Cues in Diffusion Models

Neural Information Processing Systems

Diffusion models transform random noise into images of remarkable fidelity, yet the structure of this noise-to-image map remains largely unexplored. We investigate this relationship using patch-wise Principal Component Analysis (PCA) and empirically demonstrate that low-frequency components of the initial noise predominantly influence the compositional structure of generated images. Our analyses reveal that noise seeds inherently contain universal compositional cues, evident when identical seeds produce images with similar structural attributes across different datasets and model architectures. Leveraging these insights, we develop and theoretically justify a simple yet effective Patch PCA denoiser that extracts underlying structure from noise using only generic natural image statistics. The robustness of these structural cues is observed to persist across both pixel-space models and latent diffusion models, highlighting their fundamental nature. Finally, we introduce a zero-shot editing method that enables injecting compositional control over generated images, providing an intuitive approach to guided generation without requiring model fine-tuning or additional training.


Critical Batch Size Revisited: ASimple Empirical Approach to Large-Batch Language Model Training

Neural Information Processing Systems

The right batch size is important when training language models at scale: a large batch size is necessary for fast training, but a batch size that is too large will harm token efficiency. To navigate this tradeoff, McCandlish et al. (2018) suggest that a critical batch size (CBS), below which training will not substantially degrade loss, can be estimated based on the gradient noise scale during training. While their method has been adopted in practice, e.g., when training GPT-3, strong assumptions are required to justify gradient noise as a proxy for the CBS, which makes it unclear whether their approach should be trusted in practice, limiting its applicability. In this paper, we introduce a simple, empirical approach to directly measure the CBS and show how the CBS evolves over training. Applying our approach to the OLMo models, we find that CBS is near 0 at initialization, increases rapidly at first, and then plateaus as training progresses. Furthermore, we find that this trend holds across different model sizes (1B and 7B), suggesting CBS from small training runs can inform larger-scale training runs. Our findings about how the CBS changes over training motivate batch size warmup as a natural way to reliably train language models at large batch size: start the batch size small and increase it as the CBS grows. To validate this claim, we use batch size warmup to train OLMo 1B to slightly better loss than the original training run with 43% fewer gradient steps. This shows how our framework can be applied to reliably train language models at larger batch sizes, increasing data parallelism without compromising performance.


SimpleStrat: Diversifying Language Model Generation with Stratification

Neural Information Processing Systems

Generating diverse responses from large language models (LLMs) is crucial for applications such as adversarial testing, search, and synthetic data generation, where diversity provides distinct answers across generations. Previous approaches rely solely on increasing the temperature, sacrificing quality. Furthermore, the model's next-token probabilities may not be representative of the true answer distribution. To combat these challenges, we propose SimpleStrat, an alternative that uses the language sample. To model measure itself resampling to partition divers the ity solution, we introduce space int Co o verageQA, strata from a dataset which of to underspecified questions with multiple equally plausible answers. We propose measuring resampling diversity as the KLDivergence between the response distribution and the uniform distribution over valid ground truth answers and use recall as an alternative when assessing proprietary models. On CoverageQA, SimpleStrat improves diversity across all temperatures, showing orthogonal benefits. Quantifiably, we achieve as much as 4X better recall when applied to GPT-4o, and an average reLineduction in KL divergence by 0.36 when applied to Llama 3. Furthermore, we showthat SimpleStrat achieves more resampling diversity at temperature T=0 than scaling and temperature dataset available to T=1 at on https://github.com/j



EgoExoBench: ABenchmark for First-and Third-person View Video Understanding in MLLMs

Neural Information Processing Systems

Transferring and integrating knowledge across first-person (egocentric) and thirdperson (exocentric) viewpoints is intrinsic to human intelligence, enabling humans to learn from others and convey insights from their own experiences. Despite rapid progress in multimodal large language models (MLLMs), their ability to perform such cross-view reasoning remains unexplored. To address this, we introduce EgoExoBench, the first benchmark for egocentric-exocentric video understanding and reasoning. Built from publicly available datasets, EgoExoBench comprises over 7,300 question-answer pairs spanning eleven sub-tasks organized into three core challenges: semantic alignment, viewpoint association, and temporal reasoning. We evaluate 13 state-of-the-art MLLMs and find that while these models excel on single-view tasks, they struggle to align semantics across perspectives, accurately associate views, and infer temporal dynamics in the ego-exo context. We hope EgoExoBench can serve as a valuable resource for research on embodied agents and intelligent assistants seeking human-like cross-view intelligence.


Foundations of Top-k Decoding for Language Models

Neural Information Processing Systems

Top-kdecoding is a widely used method for sampling from LLMs: at each token, only the largest k next-token-probabilities are kept, and the next token is sampled after renormalizing them to sum to unity. Top-kand other sampling methods are motivated by the intuition that true next-token distributions are sparse, and the noisy LLM probabilities need to be truncated. However, to our knowledge, a precise theoretical motivation for the use of top-k decoding is missing. In this work, we develop a theoretical framework that both explains and generalizes top-k decoding. We view decoding at a fixed token as the recovery of a sparse probability distribution. We introduce Bregman decoders obtained by minimizing a separable Bregman divergence (for both the primal and dual cases) with a sparsity-inducing โ„“0-regularization; in particular, these decoders are adaptive in the sense that the sparsity parameter k is chosen depending on the underlying token distribution. Despite the combinatorial nature of the sparse Bregman objective, we show how to optimize it efficiently for a large class of divergences. We prove that (i) the optimal decoding strategies are greedy, and further that (ii) the objective is discretely convex in k, such that the optimal k can be identified in logarithmic time. We note that standard top-k decoding arises as a special case for the KL divergence, and construct new decoding strategies with substantially different behaviors (e.g., non-linearly up-weighting larger probabilities after renormalization).


MLE-STAR: Machine Learning Engineering Agent via Search and Targeted Refinement

Neural Information Processing Systems

Agents based on large language models (LLMs) for machine learning engineering (MLE) can automatically implement ML models via code generation. However, existing approaches to build such agents often rely heavily on inherent LLM knowledge and employ coarse exploration strategies that modify the entire code structure at once. This limits their ability to select effective task-specific models and perform deep exploration within specific components, such as experimenting extensively with feature engineering options. To overcome these, we propose MLESTAR, a novel approach to build MLE agents. MLE-STAR first leverages external knowledge by using a search engine to retrieve effective models from the web, forming an initial solution, then iteratively refines it by exploring various strategies targeting specific ML components. This exploration is guided by ablation studies analyzing the impact of individual code blocks. Furthermore, we introduce a novel ensembling method using an effective strategy suggested by MLE-STAR. Our experimental results show that MLE-STAR achieves medals in 64% of the Kaggle competitions on the MLE-bench, significantly outperforming the best alternative.1


MAPLE: Multi-scale Attribute-enhanced Prompt Learning for Few-shot Whole Slide Image Classification

Neural Information Processing Systems

Prompt learning has emerged as a promising paradigm for adapting pre-trained vision-language models (VLMs) to few-shot whole slide image (WSI) classification by aligning visual features with textual representations, thereby reducing annotation cost and enhancing model generalization. Nevertheless, existing methods typically rely on slide-level prompts and fail to capture the subtype-specific phenotypic variations of histological entities (e.g., nuclei, glands) that are critical for cancer diagnosis. To address this gap, we propose Multi-scale Attribute-enhanced Prompt Learning (MAPLE), a hierarchical framework for few-shot WSI classification that jointly integrates multi-scale visual semantics and performs prediction at both the entity and slide levels. Specifically, we first leverage large language models (LLMs) to generate entity-level prompts that can help identify multi-scale histological entities and their phenotypic attributes, as well as slide-level prompts to capture global visual descriptions. Then, an entity-guided cross-attention module is proposed to generate entity-level features, followed by aligning with their corresponding subtype-specific attributes for fine-grained entity-level prediction. To enrich entity representations, we further develop a cross-scale entity graph learning module that can update these representations by capturing their semantic correlations within and across scales. The refined representations are then aggregated into a slide-level representation and aligned with the corresponding prompts for slide-level prediction. Finally, we combine both entity-level and slide-level outputs to produce the final prediction results. Results on three cancer cohorts confirm the effectiveness of our approach in addressing few-shot pathology diagnosis tasks.