NeurIPS 2025 论文列表

Large Language Models (LLMs) have achieved state-of-the-art results across diverse domains, yet their development remains reliant on vast amounts of publicly available data, raising concerns about data scarcity and the lack of access to domain-specific, sensitive information. Federated Learning (FL) presents a compelling framework to address these challenges by enabling decentralized fine-tuning on pre-trained LLMs without sharing raw data. However, the compatibility and performance of pre-trained LLMs in FL settings remain largely under explored. We introduce the FlowerTune LLM Leaderboard, a first-of-its-kind benchmarking suite designed to evaluate federated fine-tuning of LLMs across four diverse domains: general NLP, finance, medical, and coding. Each domain includes federated instruction-tuning datasets and domain-specific evaluation metrics. Our results, obtained through a collaborative, open-source and community-driven approach, provide the first comprehensive comparison across 26 pre-trained LLMs with different aggregation and fine-tuning strategies under federated settings, offering actionable insights into model performance, resource constraints, and domain adaptation. This work lays the foundation for developing privacy-preserving, domain-specialized LLMs for real-world applications.

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry---from educational foundations to specialized expertise---spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code)---mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.

Large language models (LLMs) have achieved remarkable performance across many generation tasks. Nevertheless, effectively aligning them with desired behaviors remains a significant challenge. Activation steering is an effective and cost-efficient approach that directly modifies the activations of LLMs during the inference stage, aligning their responses with the desired behaviors and avoiding the high cost of fine-tuning. Existing methods typically indiscriminately intervene to all generations or rely solely on the question to determine intervention, which limits the accurate assessment of the intervention strength. To this end, we propose the **F**lexible **A**ctivation **S**teering with **B**acktracking (**FASB**) framework, which dynamically determines both the necessity and strength of intervention by tracking the internal states of the LLMs during generation, considering both the question and the generated content. Since intervening after detecting a deviation from the desired behavior is often too late, we further propose the backtracking mechanism to correct the deviated tokens and steer the LLMs toward the desired behavior. Extensive experiments on the TruthfulQA dataset and six multiple-choice datasets demonstrate that our method outperforms baselines. Our code will be released at https://github.com/gjw185/FASB.

Trust in a decision-making system requires both safety guarantees and the ability to interpret and understand its behavior. This is particularly important for learned systems, whose decision-making processes are often highly opaque. Shielding is a prominent model-based technique for enforcing safety in reinforcement learning. However, because shields are automatically synthesized using rigorous formal methods, their decisions are often similarly difficult for humans to interpret. Recently, decision trees became customary to represent controllers and policies. However, since shields are inherently non-deterministic, their decision tree representations become too large to be explainable in practice. To address this challenge, we propose a novel approach for explainable safe RL that enhances trust by providing human-interpretable explanations of the shield's decisions. Our method represents the shielding policy as a hierarchy of decision trees, offering top-down, case-based explanations. At design time, we use a world model to analyze the safety risks of executing actions in given states. Based on this risk analysis, we construct both the shield and a high-level decision tree that classifies states into risk categories (safe, critical, dangerous, unsafe), providing an initial explanation of why a given situation may be safety-critical. At runtime, we generate localized decision trees that explain which actions are allowed and why others are deemed unsafe. Altogether, our method facilitates the explainability of the safety aspect in the safe-by-shielding reinforcement learning. Our framework requires no additional information beyond what is already used for shielding, incurs minimal overhead, and can be readily integrated into existing shielded RL pipelines. In our experiments, we compute explanations using decision trees that are several orders of magnitude smaller than the original shield.

In standard autoregressive generation, an LLM predicts the next-token distribution, samples a discrete token, and then discards the distribution, passing only the sampled token as new input. To preserve this distribution’s rich information, we propose Mixture of Inputs (MoI), a training-free method for autoregressive generation. After generating a token following the standard paradigm, we construct a new input that blends the generated discrete token with the previously discarded token distribution. Specifically, we employ a Bayesian estimation method that treats the token distribution as the prior, the sampled token as the observation, and replaces the conventional one-hot vector with the continuous posterior expectation as the new model input. MoI allows the model to maintain a richer internal representation throughout the generation process, resulting in improved text quality and reasoning capabilities. On mathematical reasoning, code generation, and PhD-level QA tasks, MoI consistently improves performance across multiple models including QwQ-32B, Nemotron-Super-49B, Gemma-3-27B, and DAPO-Qwen-32B, with no additional training and negligible computational overhead.

Deep neural networks often under-perform on tabular data due to their sensitivity to irrelevant features and a spectral bias toward smooth, low-frequency functions. These limitations hinder their ability to capture the sharp, high-frequency signals that often define tabular structure, especially under limited labeled samples. While self-supervised learning (SSL) offers promise in such settings, it remains challenging in tabular domains due to the lack of effective data augmentations. We propose a hybrid autoencoder that combines a neural encoder with an oblivious soft decision tree (OSDT) encoder, each guided by its own stochastic gating network that performs sample-specific feature selection. Together, these structurally different encoders and model-specific gating networks implement model-based augmentation, producing complementary input views tailored to each architecture. The two encoders, trained with a shared decoder and cross-reconstruction loss, learn distinct yet aligned representations that reflect their respective inductive biases. During training, the OSDT encoder (robust to noise and effective at modeling localized, high-frequency structure) guides the neural encoder toward representations more aligned with tabular data. At inference, only the neural encoder is used, preserving flexibility and SSL compatibility. Spectral analysis highlights the distinct inductive biases of each encoder. Our method achieves consistent gains in low-label classification and regression across diverse tabular datasets, outperforming deep and tree-based supervised baselines.

We study weight-only post-training quantization (PTQ), which quantizes the weights of a large language model (LLM) without retraining, using little or no calibration data. Weight-only PTQ is crucial for reducing the memory footprint and latency of LLM inference, especially in memory-bound, small-batch inference scenarios, such as personalized inference on edge devices. Despite its importance, irregular weight distributions with heavy-tailed outliers in LLMs complicate quantization, recently motivating rotation-based methods that transform weights into near-Gaussian distributions, which are more regular with fewer outliers, thereby reducing quantization error. In this work, we first derive the information-theoretically optimal bit allocation for Gaussianized weights under given bit budgets, revealing that fine-grained fractional-bit quantizers approaching the Gaussian distortion-rate bound are essential to achieve near-optimal quantization performance. To bridge this theoretical insight and practical implementation, we introduce Q-Palette, a versatile collection of fractional-bit quantizers that range from trellis-coded quantizers offering near-optimal distortion to simpler vector and scalar quantizers optimized for faster inference, all efficiently implemented with optimized CUDA kernels across various bitwidths. Furthermore, leveraging Q-Palette as a foundational component, we propose a novel mixed-scheme quantization framework, jointly optimizing quantizer choices and layer fusion decisions given resource constraints. The code is available at https://github.com/snu-mllab/Q-Palette.

With the growing demand for deploying large language models (LLMs) across diverse applications, improving their inference efficiency is crucial for sustainable and democratized access. However, retraining LLMs to meet new user-specific requirements is prohibitively expensive and environmentally unsustainable. In this work, we propose a practical and scalable alternative: composing efficient hybrid language models from existing pre-trained models. Our approach, X-EcoMLA, introduces a family of 1B, 3B, and 8B hybrid models by combining State Space Models (SSMs) and Multi-head Latent Attention (MLA) layers, using a refined initialization and post-training pipeline to efficiently transfer knowledge from pre-trained Transformers. X-EcoMLA achieves Transformer-level accuracy with near-SSM efficiency using only 7–11 billion training tokens (compared to the trillions required for pre-training) and an 8B teacher. Moreover, it dramatically reduces KV cache size—down to 3.9%, 2%, and 2.73% of the original for the 1B, 3B, and 8B variants, respectively—while preserving 100%, 100%, and over 97% of average zero-shot performance on LM Harness tasks. Compared to models like MambaInLLaMA, X-EcoMLA, Minitron, and Llamba, our approach consistently delivers competitive or superior accuracy while using significantly fewer tokens, smaller teachers, and vastly reduced KV cache memory. Notably, X-EcoMLA-8B surpasses Minitron-8B in few-shot accuracy by 7%, while using 8× fewer training tokens, over 12× smaller KV cache, and a smaller teacher (8B vs. 15B). It also achieves 1.4x–3.3x higher throughput (tokens/s) than MambaInLlama. The source code is released at https://github.com/AMD-AGI/AMD-Hybrid-Models.

The quadratic complexity of self-attention limits Large Language Models (LLMs) in processing long contexts, a capability vital for many advanced applications. Context compression aims to mitigate this computational barrier while preserving essential semantic information. However, existing methods often falter: explicit methods can sacrifice local detail, while implicit ones may exhibit positional biases, struggle with information degradation, or fail to capture long-range semantic dependencies. We introduce AdmTree, a novel framework for adaptive, hierarchical context compression designed with a core focus on maintaining high semantic fidelity while keep efficiency. AdmTree dynamically segments input based on information density, employing gist tokens to summarize variable-length segments as leaves in a semantic binary tree. This structure, combined with a lightweight aggregation mechanism and a frozen backbone LLM (minimizing new trainable parameters), enables efficient hierarchical abstraction of the context. By effectively preserving fine-grained details alongside global semantic coherence, mitigating position bias, and adapting dynamically to content, AdmTree comprehensively preserves the semantic information of lengthy context.

We consider the problem of diversity maximization from the perspective of individual fairness: given a set $P$ of $n$ points in a metric space, we aim to extract a subset $S$ of size $k$ from $P$ so that (1) the diversity of $S$ is maximized and (2) $S$ is \emph{individually fair} in the sense that every point in $P$ has at least one of its $\frac{n}{k}$-nearest neighbors as its ``representative'' in $S$. We propose $\left(O(1), 3\right)$-bicriteria approximation algorithms for the individually fair variants of the three most common diversity maximization problems, namely, max-min diversification, max-sum diversification, and sum-min diversification. Specifically, the proposed algorithms provide a set of points where every point in the dataset finds a point within a distance at most $3$ times its distance to its $\frac{n}{k}$-nearest neighbor while achieving a diversity value at most $O(1)$ times lower than the optimal solution. Numerical experiments on real-world and synthetic datasets demonstrate that the proposed algorithms generate solutions that are individually fairer than those produced by unconstrained algorithms and incur only modest losses in diversity.

Robust partially observable Markov decision processes (RPOMDPs) model sequential decision-making problems under partial observability, where an agent must be robust against a range of dynamics. RPOMDPs can be viewed as a two-player game between an agent, who selects actions, and nature, who adversarially selects the dynamics. Evaluating an agent policy requires finding an adversarial nature policy, which is computationally challenging. In this paper, we advance the evaluation of agent policies for RPOMDPs in three ways. First, we discuss suitable benchmarks. We observe that for some RPOMDPs, an optimal agent policy can be found by considering only subsets of nature policies, making them easier to solve. We formalize this concept of solvability and construct three benchmarks that are only solvable for expressive sets of nature policies. Second, we describe a new method to evaluate agent policies for RPOMDPs by solving an equivalent MDP. Third, we lift two well-known upper bounds from POMDPs to RPOMDPs, which can be used to efficiently approximate the optimality gap of a policy and serve as baselines. Our experimental evaluation shows that (1) our proposed benchmarks cannot be solved by assuming naive nature policies, (2) our method of evaluating policies is accurate, and (3) the upper bounds provide solid baselines for evaluation

Deep learning-based image stitching methods have achieved promising performance on conventional stitching datasets. However, real-world scenarios may introduce challenges such as complex weather conditions, illumination variations, and dynamic scene motion, which severely degrade image quality and lead to significant misalignment in stitching results. To solve this problem, we propose an adverse condition-tolerant image stitching network, dubbed ACDIS. We first introduce a bidirectional consistency learning framework, which ensures reliable alignment through an iterative optimization paradigm that integrates differentiable image restoration and Gaussian-distribute encoded homography estimation. Subsequently, we incorporate motion constraints into the seamless composition network to produce robust stitching results without interference from moving scenes. We further propose the first adverse scene image stitching dataset, which covers diverse parallax and scenes under low-light, haze, and underwater environments. Extensive experiments show that the proposed method can generate visually pleasing stitched images under adverse conditions, outperforming state-of-the-art methods.

Meta-learning has achieved significant advancements, with generalization emerging as a key metric for evaluating meta-learning algorithms. While recent studies have mainly focused on training strategies, data-split methods, and tightening generalization bounds, they often ignore the impact of inner-levels on generalization. To bridge this gap, this paper focuses on several prominent meta-learning algorithms and establishes two generalization analytical frameworks for them based on their inner-processes: the Gradient Descent Framework (GDF) and the Proximal Descent Framework (PDF). Within these frameworks, we introduce two novel algorithmic stability definitions and derive the corresponding generalization bounds. Our findings reveal a trade-off of inner-levels under GDF, whereas PDF exhibits a beneficial relationship. Moreover, we highlight the critical role of the meta-objective function in minimizing generalization error. Inspired by this, we propose a new, simplified meta-objective function definition to enhance generalization performance. Many real-world experiments support our findings and show the improvement of the new meta-objective function.

Measuring the alignment between representations lets us understand similarities between the feature spaces of different models, such as Vision Transformers trained under diverse paradigms. However, traditional measures for representational alignment yield only scalar values that obscure how these spaces agree in terms of learned features. To address this, we combine alignment analysis with concept discovery, allowing a fine-grained breakdown of alignment into individual concepts. This approach reveals both universal concepts across models and each representation’s internal concept structure. We introduce a new definition of concepts as non-linear manifolds, hypothesizing they better capture the geometry of the feature space. A sanity check demonstrates the advantage of this manifold-based definition over linear baselines for concept-based alignment. Finally, our alignment analysis of four different ViTs shows that increased supervision tends to reduce semantic organization in learned representations.

We propose a generalized score-based diffusion framework for learning multivariate Gaussian mixture models with homoscedastic or heteroscedastic noise. Our goal is to nonparametrically estimate the latent location distribution and denoise the observations. Departing from the conventional maximum likelihood approach, we reinterpret each observation as a temporal slice of a family of stochastic diffusion processes. This modeling choice enables a principled characterization of the additive noise structure and supports a multi-step denoising procedure grounded in reverse-time dynamics. We introduce a score-based objective that explicitly models the latent distribution and accommodates observation-specific noise covariances. Theoretically, we establish that the score estimation error with $n$ independent observations achieves a near-parametric error rate of $\frac{\mathrm{polylog}(n)}{n}$, improving upon existing results in the diffusion literature. Empirically, our method outperforms the nonparametric maximum likelihood estimator in both density estimation and denoising fidelity, especially in high-dimensional settings. These findings suggest a promising direction for integrating nonparametric empirical Bayes with diffusion-based generative modeling for latent structure recovery.

Time series are often irregularly sampled with uneven time intervals. In multivariate cases, such irregularities may lead to misaligned observations across variables and varying observation counts, making it difficult to extract intrinsic patterns and degrading the classification performance of deep learning models. In this study, we propose an adaptive time encoding approach to address the challenge of irregular sampling in multivariate time-series classification. Our approach generates latent representations at learnable reference points that capture missingness patterns in irregular sequences, enhancing classification performance. We also introduce consistency regularization techniques to incorporate intricate temporal and intervariable information into the learned representations. Extensive experiments demonstrate that our method achieves state-of-the-art performance with high computational efficiency in irregular multivariate time-series classification tasks.

We investigate various stochastic bandit problems in the presence of adversarial corruptions. A seminal work for this problem is the BARBAR~\cite{gupta2019better} algorithm, which achieves both robustness and efficiency. However, it suffers from a regret of $O(KC)$, which does not match the lower bound of $\Omega(C)$, where $K$ denotes the number of arms and $C$ denotes the corruption level. In this paper, we first improve the BARBAR algorithm by proposing a novel framework called BARBAT, which eliminates the factor of $K$ to achieve an optimal regret bound up to a logarithmic factor. We also extend BARBAT to various settings, including multi-agent bandits, graph bandits, combinatorial semi-bandits and batched bandits. Compared with the Follow-the-Regularized-Leader framework, our methods are more amenable to parallelization, making them suitable for multi-agent and batched bandit settings, and they incur lower computational costs, particularly in semi-bandit problems. Numerical experiments verify the efficiency of the proposed methods.

In this paper, we introduce knowledge image generation as a new task, alongside the Massive Multi-Discipline Multi-Tier Knowledge-Image Generation Benchmark (MMMG) to probe the reasoning capability of image generation models. Knowledge images have been central to human civilization and to the mechanisms of human learning—a fact underscored by dual-coding theory and the picture-superiority effect. Generating such images is challenging, demanding multimodal reasoning that fuses world knowledge with pixel-level grounding into clear explanatory visuals. To enable comprehensive evaluation, MMMG offers $4,456$ expert-validated (knowledge) image-prompt pairs spanning $10$ disciplines, $6$ educational levels, and diverse knowledge formats such as charts, diagrams, and mind maps. To eliminate confounding complexity during evaluation, we adopt a unified Knowledge Graph (KG) representation. Each KG explicitly delineates a target image’s core entities and their dependencies. We further introduce MMMG-Score‌ to evaluate generated knowledge images. This metric combines factual fidelity, measured by graph-edit distance between KGs, with visual clarity assessment. Comprehensive evaluations of $21$ state-of-the-art text-to-image generation models expose serious reasoning deficits—low entity fidelity, weak relations, and clutter—with GPT-4o achieving an MMMG-Score‌ of only $50.20$, underscoring the benchmark’s difficulty. To spur further progress, we release FLUX-Reason (MMMG-Score‌ of $34.45$), an effective and open baseline that combines a reasoning LLM with diffusion models and is trained on $16,000$ curated knowledge image–prompt pairs.

Understanding architectural differences in language models is challenging, especially at academic-scale pretraining (e.g., 1.3B parameters, 100B tokens), where results are often dominated by noise and randomness. To overcome this, we introduce controlled synthetic pretraining tasks that isolate and evaluate core model capabilities. Within this framework, we discover \emph{Canon layers}: lightweight architectural components—named after the musical term ``canon''—that promote horizontal information flow across neighboring tokens. Canon layers compute weighted sums of nearby token representations and integrate seamlessly into Transformers, linear attention, state-space models, or any sequence architecture. We present 12 key results. This includes how Canon layers enhance reasoning depth (e.g., by $2\times$), reasoning breadth, knowledge manipulation, etc. They lift weak architectures like NoPE to match RoPE, and linear attention to rival SOTA linear models like Mamba2/GDN—validated both through synthetic tasks and real-world academic-scale pretraining. This synthetic playground offers an \emph{economical, principled path} to isolate core model capabilities often obscured at academic scales. Equipped with infinite high-quality data, it may even \emph{predict} how future architectures will behave as training pipelines improve—e.g., through better data curation or RL-based post-training—unlocking deeper reasoning and hierarchical inference.