OpenRaiser/Intern-Atlas huggingface dataset:
A Unified Framework for Provably Efficient Algorithms to Estimate Shapley Values
Venue: Conference NeurIPS 2025
Year: 2025

Shapley values have emerged as a critical tool for explaining which features impact the decisions made by machine learning models. However, computing exact Shapley values is difficult, generally requiring an exponential (in the feature dimension) number of model evaluations. To address this, many model-agnostic randomized estimators have been developed, the most influential and widely used being the KernelSHAP method (Lundberg & Lee, 2017). While related estimators such as unbiased KernelSHAP (Covert & Lee, 2021) and LeverageSHAP (Musco & Witter, 2025) are known to satisfy theoretical guarantees, bounds for KernelSHAP have remained elusive. We describe a broad and unified framework that encompasses KernelSHAP and related estimators constructed using both with and without replacement sampling strategies. We then prove strong non-asymptotic theoretical guarantees that apply to all estimators from our framework. This provides, to the best of our knowledge, the first theoretical guarantees for KernelSHAP and sheds further light on tradeoffs between existing estimators. Through comprehensive benchmarking on small and medium dimensional datasets for Decision-Tree models, we validate our approach against exact Shapley values, consistently achieving low mean squared error with modest sample sizes. Furthermore, we make specific implementation improvements to enable scalability of our methods to high-dimensional datasets. Our methods, tested on datasets such MNIST and CIFAR10, provide consistently better results compared to the KernelSHAP library.
AdvPrefix: An Objective for Nuanced LLM Jailbreaks
Venue: Conference NeurIPS 2025
Year: 2025

Many jailbreak attacks on large language models (LLMs) rely on a common objective: making the model respond with the prefix ``Sure, here is (harmful request)''. While straightforward, this objective has two limitations: limited control over model behaviors, yielding incomplete or unrealistic jailbroken responses, and a rigid format that hinders optimization. We introduce AdvPrefix, a plug-and-play prefix-forcing objective that selects one or more model-dependent prefixes by combining two criteria: high prefilling attack success rates and low negative log-likelihood. AdvPrefix integrates seamlessly into existing jailbreak attacks to mitigate the previous limitations for free. For example, replacing GCG's default prefixes on Llama-3 improves nuanced attack success rates from 14% to 80%, revealing that current safety alignment fails to generalize to new prefixes. Code and selected prefixes are released at github.com/facebookresearch/jailbreak-objectives.
KOALA++: Efficient Kalman-Based Optimization with Gradient-Covariance Products
Venue: Conference NeurIPS 2025
Year: 2025

We propose KOALA++, a scalable Kalman-based optimization algorithm that explicitly models structured gradient uncertainty in neural network training. Unlike second-order methods, which rely on expensive second order gradient calculation, our method directly estimates the parameter covariance matrix by recursively updating compact gradient covariance products. This design improves upon the original KOALA framework that assumed diagonal covariance by implicitly capturing richer uncertainty structure without storing the full covariance matrix and avoiding large matrix inversions. Across diverse tasks, including image classification and language modeling, KOALA++ achieves accuracy on par or better than state-of-the-art first- and second-order optimizers while maintaining the efficiency of first-order methods.
Preserving Task-Relevant Information Under Linear Concept Removal
Venue: Conference NeurIPS 2025
Year: 2025

Modern neural networks often encode unwanted concepts alongside task-relevant information, leading to fairness and interpretability concerns. Existing post-hoc approaches can remove undesired concepts but often degrade useful signals. We introduce SPLINCE-Simultaneous Projection for LINear concept removal and Covariance prEservation - which eliminates sensitive concepts from representations while exactly preserving their covariance with a target label. SPLINCE achieves this via an oblique projection that 'splices out' the unwanted direction yet protects important label correlations. Theoretically, it is the unique solution that removes linear concept predictability and maintains target covariance with minimal embedding distortion. Empirically, SPLINCE outperforms baselines on benchmarks such as Bias in Bios and Winobias, removing protected attributes while minimally damaging main-task information.
Small Batch Size Training for Language Models: When Vanilla SGD Works, and Why Gradient Accumulation is Wasteful
Venue: Conference NeurIPS 2025
Year: 2025

Conventional wisdom dictates that small batch sizes make language model pretraining and fine-tuning unstable, motivating gradient accumulation, which trades off the number of optimizer steps for a proportional increase in batch size. While it is common to decrease the learning rate for smaller batch sizes, other hyperparameters are often held fixed. In this work, we revisit small batch sizes all the way down to batch size one, and we propose a rule for scaling Adam hyperparameters to small batch sizes. In particular, rather than holding the decay rate of the second moment fixed across batch sizes, we propose to hold its half-life fixed in terms of tokens. We find that small batch sizes (1) train stably, (2) are consistently more robust to hyperparameter choices, (3) achieve equal or better per-FLOP performance than larger batch sizes, and (4) notably enable stable language model training with vanilla SGD, even without momentum, despite storing no optimizer state. Building on these results, we provide practical recommendations for selecting a batch size and setting optimizer hyperparameters. We further recommend against gradient accumulation unless training on multiple devices with multiple model replicas. Finally, we show that a small batch size combined with an optimizer with a small state size can provide the performance benefits of full fine-tuning while maintaining a similar memory footprint to LoRA.
More of the Same: Persistent Representational Harms Under Increased Representation
Venue: Conference NeurIPS 2025
Year: 2025

To recognize and mitigate the harms of generative AI systems, it is crucial to consider whether and how different societal groups are represented by these systems. A critical gap emerges when naively measuring or improving who is represented, as this does not consider how people are represented. In this work, we develop GAS(P), an evaluation methodology for surfacing distribution-level group representational biases in generated text, tackling the setting where groups are unprompted (i.e., groups are not specified in the input to generative systems). We apply this novel methodology to investigate gendered representations in occupations across state-of-the-art large language models. We show that, even though the gender distribution when models are prompted to generate biographies leads to a large representation of women, even representational biases persist in how different genders are represented. Our evaluation methodology reveals that there are statistically significant distribution-level differences in the word choice used to describe biographies and personas of different genders across occupations, and we show that many of these differences are associated with representational harms and stereotypes. Our empirical findings caution that naively increasing (unprompted) representation may inadvertently proliferate representational biases, and our proposed evaluation methodology enables systematic and rigorous measurement of the problem.
Attention Sinks: A 'Catch, Tag, Release' Mechanism for Embeddings
Venue: Conference NeurIPS 2025
Year: 2025

Large language models (LLMs) often concentrate their attention on a few specific tokens referred to as attention sinks. Common examples include the first token, a prompt-independent sink, and punctuation tokens, which are prompt-dependent. While the tokens causing the sinks often lack direct semantic meaning, the presence of the sinks is critical for model performance, particularly under model compression and KV-caching. Despite their ubiquity, the function, semantic role, and origin of attention sinks -- especially those beyond the first token -- remain poorly understood. In this work, we conduct a comprehensive investigation demonstrating that attention sinks: catch a sequence of tokens, tag them using a common direction in embedding space, and release them back into the residual stream, where tokens are later retrieved based on the tags they have acquired. Probing experiments reveal these tags carry semantically meaningful information, such as the truth of a statement. These findings extend to reasoning models, where the mechanism spans more heads and explains greater variance in embeddings, or recent models with query-key normalization, where sinks remain just as prevalent. To encourage future theoretical analysis, we introduce a minimal problem which can be solved through the 'catch, tag, release' mechanism, and where it emerges through training.
Checklists Are Better Than Reward Models For Aligning Language Models
Venue: Conference NeurIPS 2025
Year: 2025

Language models must be adapted to understand and follow user instructions. Reinforcement learning is widely used to facilitate this -- typically using fixed criteria such as "helpfulness" and "harmfulness". In our work, we instead propose using flexible, instruction-specific criteria as a means of broadening the impact that reinforcement learning can have in eliciting instruction following. We propose "Reinforcement Learning from Checklist Feedback" (RLCF). From instructions, we extract checklists and evaluate how well responses satisfy each item - using both AI judges and specialized verifier programs - then combine these scores to compute rewards for RL. We compare RLCF with other alignment methods applied to a strong instruction following model (Qwen2.5-7B-Instruct) on five widely-studied benchmarks -- RLCF is the only method to improve performance on every benchmark, including a 4-point boost in hard satisfaction rate on FollowBench, a 6-point increase on InFoBench, and a 3-point rise in win rate on Arena-Hard. These results establish checklist feedback as a key tool for improving language models' support of queries that express a multitude of needs.
Multi-Environment POMDPs: Discrete Model Uncertainty Under Partial Observability
Venue: Conference NeurIPS 2025
Year: 2025

Multi-environment POMDPs (ME-POMDPs) extend standard POMDPs with discrete model uncertainty. ME-POMDPs represent a finite set of POMDPs that share the same state, action, and observation spaces, but may arbitrarily vary in their transition, observation, and reward models. Such models arise, for instance, when multiple domain experts disagree on how to model a problem. The goal is to find a single policy that is robust against any choice of POMDP within the set, i.e., a policy that maximizes the worst-case reward across all POMDPs. We generalize and expand on existing work in the following way. First, we show that ME-POMDPs can be generalized to POMDPs with sets of initial beliefs, which we call adversarial-belief POMDPs (AB-POMDPs). Second, we show that any arbitrary ME-POMDP can be reduced to a ME-POMDP that only varies in its transition and reward functions or only in its observation and reward functions, while preserving (optimal) policies. We then devise exact and approximate (point-based) algorithms to compute robust policies for AB-POMDPs, and thus ME-POMDPs. We demonstrate that we can compute policies for standard POMDP benchmarks extended to the multi-environment setting.
Vision-and-Language Training Helps Deploy Taxonomic Knowledge but Does Not Fundamentally Alter It
Venue: Conference NeurIPS 2025
Year: 2025

Does vision-and-language (VL) training change the linguistic representations of language models in meaningful ways? Most results in the literature have shown inconsistent or marginal differences, both behaviorally and representationally. In this work, we start from the hypothesis that the domain in which VL training could have a significant effect is lexical-conceptual knowledge, in particular its taxonomic organization. Through comparing minimal pairs of text-only LMs and their VL-trained counterparts, we first show that the VL models often outperform their text-only counterparts on a text-only question-answering task that requires taxonomic understanding of concepts mentioned in the questions. Using an array of targeted behavioral and representational analyses, we show that the LMs and VLMs do not differ significantly in terms of their taxonomic knowledge itself, but they differ in how they represent questions that contain concepts in a taxonomic relation vs. a non-taxonomic relation. This implies that the taxonomic knowledge itself does not change substantially through additional VL training, but VL training does improve the deployment of this knowledge in the context of a specific task, even when the presentation of the task is purely linguistic.
Blackbox Model Provenance via Palimpsestic Membership Inference
Venue: Conference NeurIPS 2025
Year: 2025

Suppose Alice trains an open-weight language model and Bob uses a blackbox derivative of Alice's model to produce text. Can Alice prove that Bob is using her model, either by querying Bob's derivative model (query setting) or from the text alone (observational setting)? We formulate this question as an independence testing problem--in which the null hypothesis is that Bob's model or text is independent of Alice's randomized training run--and investigate it through the lens of palimpsestic memorization in language models: models are more likely to memorize data seen later in training, so we can test whether Bob is using Alice's model using test statistics that capture correlation between Bob's model or text and the ordering of training examples in Alice's training run. If Alice has randomly shuffled her training data, then any significant correlation amounts to exactly quantifiable statistical evidence against the null hypothesis, regardless of the composition of Alice's training data. In the query setting, we directly estimate (via prompting) the likelihood Bob's model gives to Alice's training examples and order; we correlate the likelihoods of over 40 fine-tunes of various Pythia and OLMo base models ranging from 1B to 12B parameters with the base model's training data order, achieving a p-value on the order of at most 1e-8 in all but six cases. In the observational setting, we try two approaches based on estimating 1) the likelihood of Bob's text overlapping with spans of Alice's training examples and 2) the likelihood of Bob's text with respect to different versions of Alice's model we obtain by repeating the last phase (e.g., 1%) of her training run on reshuffled data. The second approach can reliably distinguish Bob's text from as little as a few hundred tokens; the first does not involve any retraining but requires many more tokens (several hundred thousand) to achieve high power.
Scaling can lead to compositional generalization
Venue: Conference NeurIPS 2025
Year: 2025

Can neural networks systematically capture discrete, compositional task structure despite their continuous, distributed nature? The impressive capabilities of large-scale neural networks suggest that the answer to this question is yes. However, even for the most capable models, there are still frequent failure cases that raise doubts about their compositionality. Here, we seek to understand what it takes for a standard neural network to generalize over tasks that share compositional structure. We find that simply scaling data and model size leads to compositional generalization. We show that this holds across different task encodings as long as the training distribution sufficiently covers the task space. In line with this finding, we prove that standard multilayer perceptrons can approximate a general class of compositional task families to arbitrary precision using only a linear number of neurons with respect to the number of task modules. Finally, we uncover that if networks successfully compositionally generalize, the constituents of a task can be linearly decoded from their hidden activations. We show that this metric correlates with failures of text-to-image generation models to compose known concepts.
A Few Moments Please: Scalable Graphon Learning via Moment Matching
Venue: Conference NeurIPS 2025
Year: 2025

Graphons, as limit objects of dense graph sequences, play a central role in the statistical analysis of network data. However, existing graphon estimation methods often struggle with scalability to large networks and resolution-independent approximation, due to their reliance on estimating latent variables or costly metrics such as the Gromov-Wasserstein distance. In this work, we propose a novel, scalable graphon estimator that directly recovers the graphon via moment matching, leveraging implicit neural representations (INRs). Our approach avoids latent variable modeling by training an INR--mapping coordinates to graphon values--to match empirical subgraph counts (i.e., moments) from observed graphs. This direct estimation mechanism yields a polynomial-time solution and crucially sidesteps the combinatorial complexity of Gromov-Wasserstein optimization. Building on foundational results, we establish a theoretical guarantee: when the observed subgraph motifs sufficiently represent those of the true graphon (a condition met with sufficiently large or numerous graph samples), the estimated graphon achieves a provable upper bound in cut distance from the ground truth. Additionally, we introduce MomentMixup, a data augmentation technique that performs mixup in the moment space to enhance graphon-based learning. Our graphon estimation method achieves strong empirical performance--demonstrating high accuracy on small graphs and superior computational efficiency on large graphs--outperforming state-of-the-art scalable estimators in 75\% of benchmark settings and matching them in the remaining cases. Furthermore, MomentMixup demonstrated improved graph classification accuracy on the majority of our benchmarks.
MDNS: Masked Diffusion Neural Sampler via Stochastic Optimal Control
Venue: Conference NeurIPS 2025
Year: 2025

We study the problem of learning a neural sampler to generate samples from discrete state spaces where the target probability mass function $π\propto\mathrm{e}^{-U}$ is known up to a normalizing constant, which is an important task in fields such as statistical physics, machine learning, combinatorial optimization, etc. To better address this challenging task when the state space has a large cardinality and the distribution is multi-modal, we propose $\textbf{M}$asked $\textbf{D}$iffusion $\textbf{N}$eural $\textbf{S}$ampler ($\textbf{MDNS}$), a novel framework for training discrete neural samplers by aligning two path measures through a family of learning objectives, theoretically grounded in the stochastic optimal control of the continuous-time Markov chains. We validate the efficiency and scalability of MDNS through extensive experiments on various distributions with distinct statistical properties, where MDNS learns to accurately sample from the target distributions despite the extremely high problem dimensions and outperforms other learning-based baselines by a large margin. A comprehensive study of ablations and extensions is also provided to demonstrate the efficacy and potential of the proposed framework. Our code is available at https://github.com/yuchen-zhu-zyc/MDNS.
Prismatic Synthesis: Gradient-based Data Diversification Boosts Generalization in LLM Reasoning
Venue: Conference NeurIPS 2025
Year: 2025

Effective generalization in language models depends critically on the diversity of their training data. Yet existing diversity metrics often fall short of this goal, relying on surface-level heuristics that are decoupled from model behavior. This motivates us to ask: What kind of diversity in training data actually drives generalization in language models -- and how can we measure and amplify it? Through large-scale empirical analyses spanning over 300 training runs, carefully controlled for data scale and quality, we show that data diversity can be a strong predictor of generalization in LLM reasoning -- as measured by average model performance on unseen out-of-distribution benchmarks. We introduce G-Vendi, a metric that quantifies diversity via the entropy of model-induced gradients. Despite using a small off-the-shelf proxy model for gradients, G-Vendi consistently outperforms alternative measures, achieving strong correlation (Spearman's $ρ\approx 0.9$) with out-of-distribution (OOD) performance on both natural language inference (NLI) and math reasoning tasks. Building on this insight, we present Prismatic Synthesis, a framework for generating diverse synthetic data by targeting underrepresented regions in gradient space. Experimental results show that Prismatic Synthesis consistently improves model performance as we scale synthetic data -- not just on in-distribution test but across unseen, out-of-distribution benchmarks -- significantly outperforming state-of-the-art models that rely on 20 times larger data generator than ours. For example, PrismMath-7B, our model distilled from a 32B LLM, outperforms R1-Distill-Qwen-7B -- the same base model trained on proprietary data generated by 671B R1 -- on 6 out of 7 challenging benchmarks.
On the Closed-Form of Flow Matching: Generalization Does Not Arise from Target Stochasticity
Venue: Conference NeurIPS 2025
Year: 2025

Modern deep generative models can now produce high-quality synthetic samples that are often indistinguishable from real training data. A growing body of research aims to understand why recent methods, such as diffusion and flow matching techniques, generalize so effectively. Among the proposed explanations are the inductive biases of deep learning architectures and the stochastic nature of the conditional flow matching loss. In this work, we rule out the noisy nature of the loss as a key factor driving generalization in flow matching. First, we empirically show that in high-dimensional settings, the stochastic and closed-form versions of the flow matching loss yield nearly equivalent losses. Then, using state-of-the-art flow matching models on standard image datasets, we demonstrate that both variants achieve comparable statistical performance, with the surprising observation that using the closed-form can even improve performance.
Subgraph Federated Learning via Spectral Methods
Venue: Conference NeurIPS 2025
Year: 2025

We consider the problem of federated learning (FL) with graph-structured data distributed across multiple clients. In particular, we address the prevalent scenario of interconnected subgraphs, where interconnections between clients significantly influence the learning process. Existing approaches suffer from critical limitations, either requiring the exchange of sensitive node embeddings, thereby posing privacy risks, or relying on computationally-intensive steps, which hinders scalability. To tackle these challenges, we propose FedLap, a novel framework that leverages global structure information via Laplacian smoothing in the spectral domain to effectively capture inter-node dependencies while ensuring privacy and scalability. We provide a formal analysis of the privacy of FedLap, demonstrating that it preserves privacy. Notably, FedLap is the first subgraph FL scheme with strong privacy guarantees. Extensive experiments on benchmark datasets demonstrate that FedLap achieves competitive or superior utility compared to existing techniques.