OpenRaiser/Intern-Atlas huggingface dataset:
Progressive Inference-Time Annealing of Diffusion Models for Sampling from Boltzmann Densities
Venue: Conference NeurIPS 2025
Year: 2025

Sampling efficiently from a target unnormalized probability density remains a core challenge, with relevance across countless high-impact scientific applications. A promising approach towards this challenge is the design of amortized samplers that borrow key ideas, such as probability path design, from state-of-the-art generative diffusion models. However, all existing diffusion-based samplers remain unable to draw samples from distributions at the scale of even simple molecular systems. In this paper, we propose Progressive Inference-Time Annealing (PITA), a novel framework to learn diffusion-based samplers that combines two complementary interpolation techniques: I.) Annealing of the Boltzmann distribution and II.) Diffusion smoothing. PITA trains a sequence of diffusion models from high to low temperatures by sequentially training each model at progressively higher temperatures, leveraging engineered easy access to samples of the temperature-annealed target density. In the subsequent step, PITA enables simulating the trained diffusion model to procure training samples at a lower temperature for the next diffusion model through inference-time annealing using a novel Feynman-Kac PDE combined with Sequential Monte Carlo. Empirically, PITA enables, for the first time, equilibrium sampling of N-body particle systems, Alanine Dipeptide, and tripeptides in Cartesian coordinates with dramatically lower energy function evaluations. Code available at: https://github.com/taraak/pita
Beyond Components: Singular Vector-Based Interpretability of Transformer Circuits
Venue: Conference NeurIPS 2025
Year: 2025

Transformer-based language models exhibit complex and distributed behavior, yet their internal computations remain poorly understood. Existing mechanistic interpretability methods typically treat attention heads and multilayer perceptron layers (MLPs) (the building blocks of a transformer architecture) as indivisible units, overlooking possibilities of functional substructure learned within them. In this work, we introduce a more fine-grained perspective that decomposes these components into orthogonal singular directions, revealing superposed and independent computations within a single head or MLP. We validate our perspective on widely used standard tasks like Indirect Object Identification (IOI), Gender Pronoun (GP), and Greater Than (GT), showing that previously identified canonical functional heads, such as the name mover, encode multiple overlapping subfunctions aligned with distinct singular directions. Nodes in a computational graph, that are previously identified as circuit elements show strong activation along specific low-rank directions, suggesting that meaningful computations reside in compact subspaces. While some directions remain challenging to interpret fully, our results highlight that transformer computations are more distributed, structured, and compositional than previously assumed. This perspective opens new avenues for fine-grained mechanistic interpretability and a deeper understanding of model internals.
Conformal Linguistic Calibration: Trading-off between Factuality and Specificity
Venue: Conference NeurIPS 2025
Year: 2025

Language model outputs are not always reliable, thus prompting research into how to adapt model responses based on uncertainty. Common approaches include: \emph{abstention}, where models refrain from generating responses when uncertain; and \emph{linguistic calibration}, where models hedge their statements using uncertainty quantifiers. However, abstention can withhold valuable information, while linguistically calibrated responses are often challenging to leverage in downstream tasks. We propose a unified view, Conformal Linguistic Calibration (CLC), which reinterprets linguistic calibration as \emph{answer set prediction}. First we present a framework connecting abstention and linguistic calibration through the lens of linguistic pragmatics. We then describe an implementation of CLC that allows for controlling the level of imprecision in model responses. Results demonstrate our method produces calibrated outputs with conformal guarantees on factual accuracy. Further, our approach enables fine-tuning models to perform uncertainty-aware adaptive claim rewriting, offering a controllable balance between factuality and specificity.
Towards 3D Objectness Learning in an Open World
Venue: Conference NeurIPS 2025
Year: 2025

Recent advancements in 3D object detection and novel category detection have made significant progress, yet research on learning generalized 3D objectness remains insufficient. In this paper, we delve into learning open-world 3D objectness, which focuses on detecting all objects in a 3D scene, including novel objects unseen during training. Traditional closed-set 3D detectors struggle to generalize to open-world scenarios, while directly incorporating 3D open-vocabulary models for open-world ability struggles with vocabulary expansion and semantic overlap. To achieve generalized 3D object discovery, We propose OP3Det, a class-agnostic Open-World Prompt-free 3D Detector to detect any objects within 3D scenes without relying on hand-crafted text prompts. We introduce the strong generalization and zero-shot capabilities of 2D foundation models, utilizing both 2D semantic priors and 3D geometric priors for class-agnostic proposals to broaden 3D object discovery. Then, by integrating complementary information from point cloud and RGB image in the cross-modal mixture of experts, OP3Det dynamically routes uni-modal and multi-modal features to learn generalized 3D objectness. Extensive experiments demonstrate the extraordinary performance of OP3Det, which significantly surpasses existing open-world 3D detectors by up to 16.0% in AR and achieves a 13.5% improvement compared to closed-world 3D detectors.
MPS-Prover: Advancing Stepwise Theorem Proving by Multi-Perspective Search and Data Curation
Venue: Conference NeurIPS 2025
Year: 2025

Automated Theorem Proving (ATP) in formal languages remains a formidable challenge in AI, demanding rigorous logical deduction and navigating vast search spaces. While large language models (LLMs) have shown promising performance, existing stepwise provers often suffer from biased search guidance, leading to inefficiencies and suboptimal proof strategies. This paper introduces the Multi-Perspective Search Prover (MPS-Prover), a novel stepwise ATP system designed to overcome these limitations. MPS-Prover incorporates two key innovations: a highly effective post-training data curation strategy that prunes approximately 40% of redundant training data without sacrificing performance, and a multi-perspective tree search mechanism. This search integrates a learned critic model with strategically designed heuristic rules to diversify tactic selection, prevent getting trapped in unproductive states, and enhance search robustness. Extensive evaluations demonstrate that MPS-Prover achieves state-of-the-art performance on multiple challenging benchmarks, including miniF2F and ProofNet, outperforming prior 7B parameter models. Furthermore, our analyses reveal that MPS-Prover generates significantly shorter and more diverse proofs compared to existing stepwise and whole-proof methods, highlighting its efficiency and efficacy. Our work advances the capabilities of LLM-based formal reasoning and offers a robust framework and a comprehensive analysis for developing more powerful theorem provers.
SEC-bench: Automated Benchmarking of LLM Agents on Real-World Software Security Tasks
Venue: Conference NeurIPS 2025
Year: 2025

Rigorous security-focused evaluation of large language model (LLM) agents is imperative for establishing trust in their safe deployment throughout the software development lifecycle. However, existing benchmarks largely rely on synthetic challenges or simplified vulnerability datasets that fail to capture the complexity and ambiguity encountered by security engineers in practice. We introduce SEC-bench, the first fully automated benchmarking framework for evaluating LLM agents on authentic security engineering tasks. SEC-bench employs a novel multi-agent scaffold that automatically constructs code repositories with harnesses, reproduces vulnerabilities in isolated environments, and generates gold patches for reliable evaluation. Our framework automatically creates high-quality software vulnerability datasets with reproducible artifacts at a cost of only $0.87 per instance. Using SEC-bench, we implement two critical software security tasks to rigorously evaluate LLM agents' capabilities: proof-of-concept (PoC) generation and vulnerability patching. A comprehensive evaluation of state-of-the-art LLM code agents reveals significant performance gaps, achieving at most 18.0% success in PoC generation and 34.0% in vulnerability patching on our complete dataset. These results highlight the crucial steps needed toward developing LLM agents that are more practical, intelligent, and autonomous for security engineering.
Tracing the Representation Geometry of Language Models from Pretraining to Post-training
Venue: Conference NeurIPS 2025
Year: 2025

Standard training metrics like loss fail to explain the emergence of complex capabilities in large language models. We take a spectral approach to investigate the geometry of learned representations across pretraining and post-training, measuring effective rank (RankMe) and eigenspectrum decay ($α$-ReQ). With OLMo (1B-7B) and Pythia (160M-12B) models, we uncover a consistent non-monotonic sequence of three geometric phases during autoregressive pretraining. The initial "warmup" phase exhibits rapid representational collapse. This is followed by an "entropy-seeking" phase, where the manifold's dimensionality expands substantially, coinciding with peak n-gram memorization. Subsequently, a "compression-seeking" phase imposes anisotropic consolidation, selectively preserving variance along dominant eigendirections while contracting others, a transition marked with significant improvement in downstream task performance. We show these phases can emerge from a fundamental interplay of cross-entropy optimization under skewed token frequencies and representational bottlenecks ($d \ll |V|$). Post-training further transforms geometry: SFT and DPO drive "entropy-seeking" dynamics to integrate specific instructional or preferential data, improving in-distribution performance while degrading out-of-distribution robustness. Conversely, RLVR induces "compression-seeking", enhancing reward alignment but reducing generation diversity.
TTRL: Test-Time Reinforcement Learning
Venue: Conference NeurIPS 2025
Year: 2025

This paper investigates Reinforcement Learning (RL) on data without explicit labels for reasoning tasks in Large Language Models (LLMs). The core challenge of the problem is reward estimation during inference while not having access to ground-truth information. While this setting appears elusive, we find that common practices in Test-Time Scaling (TTS), such as majority voting, yield surprisingly effective rewards suitable for driving RL training. In this work, we introduce Test-Time Reinforcement Learning (TTRL), a novel method for training LLMs using RL on unlabeled data. TTRL enables self-evolution of LLMs by utilizing the priors in the pre-trained models. Our experiments demonstrate that TTRL consistently improves performance across a variety of tasks and models. Notably, TTRL boosts the pass@1 performance of Qwen-2.5-Math-7B by approximately 211% on the AIME 2024 with only unlabeled test data. Furthermore, although TTRL is only supervised by the maj@n metric, TTRL has demonstrated performance to consistently surpass the upper limit of the initial model maj@n, and approach the performance of models trained directly on test data with ground-truth labels. Our experimental findings validate the general effectiveness of TTRL across various tasks and highlight TTRL's potential for broader tasks and domains. GitHub: https://github.com/PRIME-RL/TTRL
Distilled Decoding 2: One-step Sampling of Image Auto-regressive Models with Conditional Score Distillation
Venue: Conference NeurIPS 2025
Year: 2025

Image Auto-regressive (AR) models have emerged as a powerful paradigm of visual generative models. Despite their promising performance, they suffer from slow generation speed due to the large number of sampling steps required. Although Distilled Decoding 1 (DD1) was recently proposed to enable few-step sampling for image AR models, it still incurs significant performance degradation in the one-step setting, and relies on a pre-defined mapping that limits its flexibility. In this work, we propose a new method, Distilled Decoding 2 (DD2), to further advances the feasibility of one-step sampling for image AR models. Unlike DD1, DD2 does not without rely on a pre-defined mapping. We view the original AR model as a teacher model which provides the ground truth conditional score in the latent embedding space at each token position. Based on this, we propose a novel \emph{conditional score distillation loss} to train a one-step generator. Specifically, we train a separate network to predict the conditional score of the generated distribution and apply score distillation at every token position conditioned on previous tokens. Experimental results show that DD2 enables one-step sampling for image AR models with an minimal FID increase from 3.40 to 5.43 on ImageNet-256. Compared to the strongest baseline DD1, DD2 reduces the gap between the one-step sampling and original AR model by 67%, with up to 12.3$\times$ training speed-up simultaneously. DD2 takes a significant step toward the goal of one-step AR generation, opening up new possibilities for fast and high-quality AR modeling. Code is available at https://github.com/imagination-research/Distilled-Decoding-2.
Understanding Adam Requires Better Rotation Dependent Assumptions
Venue: Conference NeurIPS 2025
Year: 2025

Despite its widespread adoption, Adam's advantage over Stochastic Gradient Descent (SGD) lacks a comprehensive theoretical explanation. This paper investigates Adam's sensitivity to rotations of the parameter space. We observe that Adam's performance in training transformers degrades under random rotations of the parameter space, indicating a crucial sensitivity to the choice of basis in practice. This reveals that conventional rotation-invariant assumptions are insufficient to capture Adam's advantages theoretically. To better understand the rotation-dependent properties that benefit Adam, we also identify structured rotations that preserve or even enhance its empirical performance. We then examine the rotation-dependent assumptions in the literature and find that they fall short in explaining Adam's behaviour across various rotation types. In contrast, we verify the orthogonality of the update as a promising indicator of Adam's basis sensitivity, suggesting it may be the key quantity for developing rotation-dependent theoretical frameworks that better explain its empirical success.
Staggered Environment Resets Improve Massively Parallel On-Policy Reinforcement Learning
Venue: Conference NeurIPS 2025
Year: 2025

Massively parallel GPU simulation environments have accelerated reinforcement learning (RL) research by enabling fast data collection for on-policy RL algorithms like Proximal Policy Optimization (PPO). To maximize throughput, it is common to use short rollouts per policy update, increasing the update-to-data (UTD) ra- tio. However, we find that, in this setting, standard synchronous resets introduce harmful nonstationarity, skewing the learning signal and destabilizing training. We introduce staggered resets, a simple yet effective technique where environments are initialized and reset at varied points within the task horizon. This yields training batches with greater temporal diversity, reducing the nonstationarity induced by synchronized rollouts. We characterize dimensions along which RL environments can benefit significantly from staggered resets through illustrative toy environ- ments. We then apply this technique to challenging high-dimensional robotics environments, achieving significantly higher sample efficiency, faster wall-clock convergence, and stronger final performance. Finally, this technique scales better with more parallel environments compared to naive synchronized rollouts.
DreamLight: Towards Harmonious and Consistent Image Relighting
Venue: Conference NeurIPS 2025
Year: 2025

We introduce a model named DreamLight for universal image relighting in this work, which can seamlessly composite subjects into a new background while maintaining aesthetic uniformity in terms of lighting and color tone. The background can be specified by natural images (image-based relighting) or generated from unlimited text prompts (text-based relighting). Existing studies primarily focus on image-based relighting, while with scant exploration into text-based scenarios. Some works employ intricate disentanglement pipeline designs relying on environment maps to provide relevant information, which grapples with the expensive data cost required for intrinsic decomposition and light source. Other methods take this task as an image translation problem and perform pixel-level transformation with autoencoder architecture. While these methods have achieved decent harmonization effects, they struggle to generate realistic and natural light interaction effects between the foreground and background. To alleviate these challenges, we reorganize the input data into a unified format and leverage the semantic prior provided by the pretrained diffusion model to facilitate the generation of natural results. Moreover, we propose a Position-Guided Light Adapter (PGLA) that condenses light information from different directions in the background into designed light query embeddings, and modulates the foreground with direction-biased masked attention. In addition, we present a post-processing module named Spectral Foreground Fixer (SFF) to adaptively reorganize different frequency components of subject and relighted background, which helps enhance the consistency of foreground appearance. Extensive comparisons and user study demonstrate that our DreamLight achieves remarkable relighting performance.
Alternating Gradient Flows: A Theory of Feature Learning in Two-layer Neural Networks
Venue: Conference NeurIPS 2025
Year: 2025

What features neural networks learn, and how, remains an open question. In this paper, we introduce Alternating Gradient Flows (AGF), an algorithmic framework that describes the dynamics of feature learning in two-layer networks trained from small initialization. Prior works have shown that gradient flow in this regime exhibits a staircase-like loss curve, alternating between plateaus where neurons slowly align to useful directions and sharp drops where neurons rapidly grow in norm. AGF approximates this behavior as an alternating two-step process: maximizing a utility function over dormant neurons and minimizing a cost function over active ones. AGF begins with all neurons dormant. At each iteration, a dormant neuron activates, triggering the acquisition of a feature and a drop in the loss. AGF quantifies the order, timing, and magnitude of these drops, matching experiments across several commonly studied architectures. We show that AGF unifies and extends existing saddle-to-saddle analyses in fully connected linear networks and attention-only linear transformers, where the learned features are singular modes and principal components, respectively. In diagonal linear networks, we prove AGF converges to gradient flow in the limit of vanishing initialization. Applying AGF to quadratic networks trained to perform modular addition, we give the first complete characterization of the training dynamics, revealing that networks learn Fourier features in decreasing order of coefficient magnitude. Altogether, AGF offers a promising step towards understanding feature learning in neural networks.
Robust Equilibria in Continuous Games: From Strategic to Dynamic Robustness
Venue: Conference NeurIPS 2025
Year: 2025

In this paper, we examine the robustness of Nash equilibria in continuous games, under both strategic and dynamic uncertainty. Starting with the former, we introduce the notion of a robust equilibrium as those equilibria that remain invariant to small -- but otherwise arbitrary -- perturbations to the game's payoff structure, and we provide a crisp geometric characterization thereof. Subsequently, we turn to the question of dynamic robustness, and we examine which equilibria may arise as stable limit points of the dynamics of "follow the regularized leader" (FTRL) in the presence of randomness and uncertainty. Despite their very distinct origins, we establish a structural correspondence between these two notions of robustness: strategic robustness implies dynamic robustness, and, conversely, the requirement of strategic robustness cannot be relaxed if dynamic robustness is to be maintained. Finally, we examine the rate of convergence to robust equilibria as a function of the underlying regularizer, and we show that entropically regularized learning converges at a geometric rate in games with affinely constrained action spaces.
When Are Concepts Erased From Diffusion Models?
Venue: Conference NeurIPS 2025
Year: 2025

In concept erasure, a model is modified to selectively prevent it from generating a target concept. Despite the rapid development of new methods, it remains unclear how thoroughly these approaches remove the target concept from the model. We begin by proposing two conceptual models for the erasure mechanism in diffusion models: (i) interfering with the model's internal guidance processes, and (ii) reducing the unconditional likelihood of generating the target concept, potentially removing it entirely. To assess whether a concept has been truly erased from the model, we introduce a comprehensive suite of independent probing techniques: supplying visual context, modifying the diffusion trajectory, applying classifier guidance, and analyzing the model's alternative generations that emerge in place of the erased concept. Our results shed light on the value of exploring concept erasure robustness outside of adversarial text inputs, and emphasize the importance of comprehensive evaluations for erasure in diffusion models.