NeurIPS 2025 Papers

When language model (LM) users aim to improve the quality of its generations, it is crucial to specify concrete behavioral attributes that the model should strive to reflect. However, curating such principles across many domains, even non-exhaustively, requires a labor-intensive annotation process. To automate this process, we propose eliciting these latent attributes that guide model reasoning toward human-preferred responses by explicitly modeling them in a self-correction setting. Our approach mines new principles from the LM itself and compresses the discovered elements to an interpretable set via clustering. Specifically, we employ a form of posterior-regularized Monte Carlo Expectation-Maximization to both identify a condensed set of the most effective latent principles and teach the LM to strategically invoke them in order to intrinsically refine its responses. We demonstrate that bootstrapping our algorithm over multiple iterations enables smaller language models (7-8B parameters) to self-improve, achieving +8-10\% in AlpacaEval win-rate, an average of +0.3 on MT-Bench, and +19-23\% in principle-following win-rate on IFEval. We also show that clustering the principles yields interpretable and diverse model-generated constitutions while retaining model performance. The gains that our method achieves highlight the potential of automated, principle-driven post-training recipes toward continual self-improvement.

Protein structure prediction models are now capable of generating accurate 3D structural hypotheses from sequence alone. However, they routinely fail to capture the conformational diversity of dynamic biomolecular complexes, often requiring heuristic MSA subsampling approaches for generating alternative states. In parallel, cryo-electron microscopy (cryo-EM) has emerged as a powerful tool for imaging near-native structural heterogeneity, but is challenged by arduous pipelines to transform raw experimental data into atomic models. Here, we bridge the gap between these modalities, combining cryo-EM density maps with the rich sequence and biophysical priors learned by protein structure prediction models. Our method, CryoBoltz, guides the sampling trajectory of a pretrained biomolecular structure prediction model using both global and local structural constraints derived from density maps, driving predictions towards conformational states consistent with the experimental data. We demonstrate that this flexible yet powerful inference-time approach allows us to build atomic models into heterogeneous cryo-EM maps across a variety of dynamic biomolecular systems including transporters and antibodies.

This paper addresses the scarcity of low-cost but high-dexterity platforms for collecting real-world multi-fingered robot manipulation data towards generalist robot autonomy. To achieve it, we propose the RAPID Hand, a co-optimized hardware and software platform where the compact 20-DoF hand, robust whole-hand perception, and high-DoF teleoperation interface are jointly designed. Specifically, RAPID Hand adopts a compact and practical hand ontology and a hardware-level perception framework that stably integrates wrist-mounted vision, fingertip tactile sensing, and proprioception with sub-7 ms latency and spatial alignment. Collecting high-quality demonstrations on high-DoF hands is challenging, as existing teleoperation methods struggle with precision and stability on complex multi-fingered systems. We address this by co-optimizing hand design, perception integration, and teleoperation interface through a universal actuation scheme, custom perception electronics, and two retargeting constraints. We evaluate the platform’s hardware, perception, and teleoperation interface. Training a diffusion policy on collected data shows superior performance over prior works, validating the system’s capability for reliable, high-quality data collection. The platform is constructed from low-cost and off-the-shelf components and will be made public to ensure reproducibility and ease of adoption.

Reinforcement learning (RL) has emerged as a powerful tool for fine-tuning large language models (LLMs) to improve complex reasoning abilities. However, state-of-the-art policy optimization methods often suffer from high computational overhead and memory consumption, primarily due to the need for multiple generations per prompt and the reliance on critic networks or advantage estimates of the current policy. In this paper, we propose $A^\star$-PO, a novel two-stage policy optimization framework that directly approximates the optimal advantage function and enables efficient training of LLMs for reasoning tasks. In the first stage, we leverage offline sampling from a reference policy to estimate the optimal value function $V^\star$, eliminating the need for costly online value estimation. In the second stage, we perform on-policy updates using a simple least-squares regression loss with only a single generation per prompt. Theoretically, we establish performance guarantees and prove that the KL-regularized RL objective can be optimized without requiring complex exploration strategies. Empirically, $A^\star$-PO achieves competitive performance across a wide range of mathematical reasoning benchmarks, while reducing training time by up to 2$\times$ and peak memory usage by over 30\% compared to PPO, GRPO, and REBEL. Implementation of $A^\star$-PO can be found at https://github.com/ZhaolinGao/A-PO.

Spiking Transformers have recently emerged as promising architectures for combining the efficiency of spiking neural networks with the representational power of self-attention. However, the lack of standardized implementations, evaluation pipelines, and consistent design choices has hindered fair comparison and principled analysis. In this paper, we introduce \textbf{STEP}, a unified benchmark framework for Spiking Transformers that supports a wide range of tasks, including classification, segmentation, and detection across static, event-based, and sequential datasets. STEP provides modular support for diverse components such as spiking neurons, input encodings, surrogate gradients, and multiple backends (e.g., SpikingJelly, BrainCog). Using STEP, we reproduce and evaluate several representative models, and conduct systematic ablation studies on attention design, neuron types, encoding schemes, and temporal modeling capabilities. We also propose a unified analytical model for energy estimation, accounting for spike sparsity, bitwidth, and memory access, and show that quantized ANNs may offer comparable or better energy efficiency. Our results suggest that current Spiking Transformers rely heavily on convolutional frontends and lack strong temporal modeling, underscoring the need for spike-native architectural innovations. The full code is available at: https://github.com/Fancyssc/STEP.

We develop a Frank-Wolfe algorithm with corrective steps, generalizing previous algorithms including Blended Conditional Gradients, Blended Pairwise Conditional Gradients, and Fully-Corrective Frank-Wolfe. For this, we prove tight convergence guarantees together with an optimal face identification property. Furthermore, we propose two highly efficient corrective steps for convex quadratic objectives based on linear optimization or linear system solving, akin to Wolfe's Minimum-Norm Point algorithm, and prove finite-time convergence under suitable conditions. Beyond optimization problems that are directly quadratic, we revisit two algorithms, Split Conditional Gradient and Second-Order Conditional Gradient Sliding, which can leverage quadratic corrections to accelerate the solution of their quadratic subproblems. We show improved convergence rates for the first and prove broader applicability for the second. Finally, we demonstrate substantial computational speedups for Frank-Wolfe-based algorithms with quadratic corrections across the considered problem classes.

We consider random instances of non-convex perceptron problems in the high-dimensional limit of a large number of examples $M$ and weights $N$, with finite load $\alpha = M/N$. We develop a formalism based on replica theory to predict the fundamental limits of efficiently sampling the solution space using generative diffusion algorithms, conjectured to be saturated when the score function is provided by Approximate Message Passing. For the spherical perceptron with negative margin $\kappa$, we find that the uniform distribution over solutions can be efficiently sampled in most of the Replica Symmetric region of the $\alpha$–$\kappa$ plane. In contrast, for binary weights, sampling from the uniform distribution remains intractable. A theoretical analysis of this obstruction leads us to identify a potential $U(s) = -\log(s)$, under which the corresponding tilted distribution becomes efficiently samplable via diffusion. Moreover, we show numerically that an annealing procedure over the shape of this potential yields a fast and robust Markov Chain Monte Carlo algorithm for sampling the solution space of the binary perceptron.

Predicting the bioactivity of candidate ligands remains a central challenge in drug discovery. Ligands and endogenous substrates often compete for the same binding sites on target proteins, and the extent to which a ligand can modulate protein function depends not only on its binding but also on how effectively it occupies the relevant pocket. However, most existing methods focus narrowly on local interactions within protein–ligand complexes and neglect spatial emptiness—the unoccupied regions within the binding site that may permit endogenous molecules to engage or interfere. Such unfilled space can diminish the ligand’s functional impact, regardless of binding affinity. To overcome this key limitation in protein–ligand modeling, we propose LigoSpace, a novel method integrating three core components. LigoSpace introduces GeoREC (Geometric Representation of Spatial Emptiness in Complexes) to quantify atomic-level empty space and Union-Pocket to unify multiple protein pockets, providing a global view of binding sites. Additionally, LigoSpace employs a pairwise loss instead of commonly used MSE loss, to better capture relative relationships critical for drug discovery. Extensive experiments on multiple datasets with diverse bioactivity types demonstrate that LigoSpace significantly improves performance when integrated into state-of-the-art models, highlighting the effectiveness of its novel components.

Dense image correspondence is central to many applications, such as visual odometry, 3D reconstruction, object association, and re-identification. Historically, dense correspondence has been tackled separately for wide-baseline scenarios and optical flow estimation, despite the common goal of matching content between two images. In this paper, we develop a Unified Flow \& Matching model (UFM), which is trained on unified data for pixels that are co-visible in both source and target images. UFM uses a simple, generic transformer architecture that directly regresses the $(u,v)$ flow. It is easier to train and more accurate for large flows compared to the typical coarse-to-fine cost volumes in prior work. UFM is 28\% more accurate than state-of-the-art flow methods (Unimatch), while also having 62\% less error and 6.7x faster than dense wide-baseline matchers (RoMa). UFM is the first to demonstrate that unified training can outperform specialized approaches across both domains. This result enables fast, general-purpose correspondence and opens new directions for multi-modal, long-range, and real-time correspondence tasks.

Recently, traffic sign recognition (TSR) systems have become a prominent target for physical adversarial attacks. These attacks typically rely on conspicuous stickers and projections, or using invisible light and acoustic signals that can be easily blocked. In this paper, we introduce a novel attack medium, i.e., fluorescent ink, to design a stealthy and effective physical adversarial patch, namely FIPatch, to advance the state-of-the-art. Specifically, we first model the fluorescence effect in the digital domain to identify the optimal attack settings, which guide the real-world fluorescence parameters. By applying a carefully designed fluorescence perturbation to the target sign, the attacker can later trigger a fluorescent effect using invisible ultraviolet light, causing the TSR system to misclassify the sign and potentially leading to traffic accidents. We conducted a comprehensive evaluation to investigate the effectiveness of FIPatch, which shows a success rate of 98.31% in low-light conditions. Furthermore, our attack successfully bypasses five popular defenses and achieves a success rate of 96.72%.

Predicting interactions between biochemical entities is a core challenge in drug discovery and systems biology, often hindered by limited data and poor generalization to unseen entities. Traditional discriminative models frequently underperform in such settings. We propose BioCG (Biochemical Constrained Generation), a novel framework that reformulates interaction prediction as a constrained sequence generation task. BioCG encodes target entities as unique discrete sequences via Iterative Residual Vector Quantization (I-RVQ) and trains a generative model to produce the sequence of an interacting partner given a query entity. A trie-guided constrained decoding mechanism, built from a catalog of valid target sequences, concentrates the model's learning on the critical distinctions between valid biochemical options, ensuring all outputs correspond to an entity within the pre-defined target catalog. An information-weighted training objective further focuses learning on the most critical decision points. BioCG achieves state-of-the-art (SOTA) performance across diverse tasks, Drug-Target Interaction (DTI), Drug-Drug Interaction (DDI), and Enzyme-Reaction Prediction, especially in data-scarce and cold-start conditions. On the BioSNAP DTI benchmark, for example, BioCG attains an AUC of 89.31\% on unseen proteins, representing a 14.3 percentage point gain over prior SOTA. By directly generating interacting partners from a known biochemical space, BioCG provides a robust and data-efficient solution for in-silico biochemical discovery.

Safe Reinforcement Learning (RL) is crucial for achieving high performance while ensuring safety in real-world applications. However, the complex interplay of multiple uncertainty sources in real environments poses significant challenges for interpretable risk assessment and robust decision-making. To address these challenges, we propose \textbf{Fuz-RL}, a fuzzy measure-guided robust framework for safe RL. Specifically, our framework develops a novel fuzzy Bellman operator for estimating robust value functions using Choquet integrals. Theoretically, we prove that solving the Fuz-RL problem (in Constrained Markov Decision Process (CMDP) form) is equivalent to solving distributionally robust safe RL problems (in robust CMDP form), effectively avoiding min-max optimization. Empirical analyses on safe-control-gym and safety-gymnasium scenarios demonstrate that Fuz-RL effectively integrates with existing safe RL baselines in a model-free manner, significantly improving both safety and control performance under various types of uncertainties in observation, action, and dynamics.

LLM ensembles are widely used for LLM judges. However, how to estimate their accuracy, especially in an efficient way, is unknown. In this paper, we present a principled $\textit{maximum a posteriori}$ (MAP) framework for an economical and precise estimation of the performance of LLM ensemble judgment. We first propose a mixture of Beta-Binomial distributions to model the judgment distribution, revising from the vanilla Binomial distribution. Next, we introduce a conformal prediction-driven approach that enables adaptive stopping during iterative sampling to balance accuracy with efficiency. Furthermore, we design a prior transfer mechanism that utilizes learned distributions on open-source datasets to improve estimation on a target dataset when only scarce annotations are available. Finally, we present $\texttt{BetaConform}$, a framework that integrates our distribution assumption, adaptive stopping, and the prior transfer mechanism to deliver a theoretically guaranteed distribution estimation of LLM ensemble judgment with minimum labeled samples. $\texttt{BetaConform}$ is also validated empirically. For instance, with only $10$ samples from the TruthfulQA dataset, for a Llama ensembled judge, $\texttt{BetaConform}$ gauges its performance with an error margin as small as $3.37\\%$.

Recently, text-to-image diffusion models have been widely used for style mimicry and personalized customization through methods such as DreamBooth and Textual Inversion. This has raised concerns about intellectual property protection and the generation of deceptive content. Recent studies, such as Glaze and Anti-DreamBooth, have proposed using adversarial noise to protect images from these attacks. However, recent purification-based methods, such as DiffPure and Noise Upscaling, have successfully attacked these latest defenses, showing the vulnerabilities of these methods. Moreover, present methods show limited transferability across models, making them less effective against unknown text-to-image models. To address these issues, we propose a novel anti-mimicry method, StyleGuard. We propose a novel style loss that optimizes the style-related features in the latent space to make it deviate from the original image, which improves model-agnostic transferability. Additionally, to enhance the perturbation's ability to bypass diffusion-based purification, we designed a novel upscale loss that involves ensemble purifiers and upscalers during training. Extensive experiments on the WikiArt and CelebA datasets demonstrate that StyleGuard outperforms existing methods in robustness against various transformations and purifications, effectively countering style mimicry in various models. Moreover, StyleGuard is effective on different style mimicry methods, including DreamBooth and Textual Inversion. The code is available at \url{https://github.com/PolyLiYJ/StyleGuard}.

Text-to-image diffusion models often exhibit degraded performance when generating images beyond their training resolution. Recent training-free methods can mitigate this limitation, but they often require substantial computation or are incompatible with recent Diffusion Transformer models. In this paper, we propose ScaleDiff, a model-agnostic and highly efficient framework for extending the resolution of pretrained diffusion models without any additional training. A core component of our framework is Neighborhood Patch Attention (NPA), an efficient mechanism that reduces computational redundancy in the self-attention layer with non-overlapping patches. We integrate NPA into an SDEdit pipeline and introduce Latent Frequency Mixing (LFM) to better generate fine details. Furthermore, we apply Structure Guidance to enhance global structure during the denoising process. Experimental results demonstrate that ScaleDiff achieves state-of-the-art performance among training-free methods in terms of both image quality and inference speed on both U-Net and Diffusion Transformer architectures.

Geometric models like DUSt3R have shown great advances in understanding the geometry of a scene from pairs of photos. However, they fail when the inputs are from vastly different viewpoints (e.g., aerial vs.\ ground) or modalities (e.g., photos vs.\ abstract drawings) compared to what was observed during training. This paper addresses a challenging version of this problem: predicting correspondences between ground-level photos and floor plans. Current datasets for joint photo--floor plan reasoning are limited, either lacking in varying modalities (VIGOR) or lacking in correspondences (WAFFLE). To address these limitations, we introduce a new dataset, C3, created by first reconstructing a number of scenes in 3D from Internet photo collections via structure-from-motion, then manually registering the reconstructions to floor plans gathered from the Internet, from which we can derive correspondence between images and floor plans. C3 contains 90K paired floor plans and photos across 597 scenes with 153M pixel-level correspondences and 85K camera poses. We find that state-of-the-art correspondence models struggle on this task. By training on our new data, we can improve on the best performing method by 34\% in RMSE. We also identify open challenges in cross-modal geometric reasoning that our dataset aims to help address. Our project website is available at: \url{https://c3po-correspondence.github.io/}.

Leveraging diffusion models, 3D LiDAR scene generation has achieved great success in both range-view and voxel-based representations. While recent voxel-based approaches can generate both geometric structures and semantic labels, existing range-view methods are limited to producing unlabeled LiDAR scenes. Relying on pretrained segmentation models to predict the semantic maps often results in suboptimal cross-modal consistency. To address this limitation while preserving the advantages of range-view representations, such as computational efficiency and simplified network design, we propose Spiral, a novel range-view LiDAR diffusion model that simultaneously generates depth, reflectance images, and semantic maps. Furthermore, we introduce novel semantic-aware metrics to evaluate the quality of the generated labeled range-view data. Experiments on SemanticKITTI and nuScenes datasets demonstrate that Spiral achieves state-of-the-art performance with the smallest parameter size, outperforming two-step methods that combine the best available generative and segmentation models. Additionally, we validate that Spiral’s generated range images can be effectively used for synthetic data augmentation in the downstream segmentation training, significantly reducing the labeling effort on LiDAR data.

Linear Recurrent Neural Networks (linear RNNs) have emerged as competitive alternatives to Transformers for sequence modeling, offering efficient training and linear-time inference. However, existing architectures face a fundamental trade-off between expressivity and efficiency, dictated by the structure of their state-transition matrices. Diagonal matrices, used in models such as Mamba, GLA, or mLSTM, yield fast runtime but have limited expressivity. To address this, recent architectures such as DeltaNet and RWKV-7 adopted a diagonal plus rank-1 structure, which allows simultaneous token and channel mixing, improving associative recall and, as recently shown, state-tracking when allowing negative eigenvalues in the state-transition matrices. Building on the interpretation of DeltaNet's recurrence as performing one step of online gradient descent per token on an associative recall loss, we introduce DeltaProduct, which instead takes multiple ($n_h$) steps per token. This naturally leads to diagonal plus rank-$n_h$ state-transition matrices, formed as products of $n_h$ generalized Householder transformations, providing a tunable mechanism to balance expressivity and efficiency. We provide a detailed theoretical characterization of the state-tracking capability of DeltaProduct in finite precision and how it improves by increasing $n_h$. Our extensive experiments demonstrate that DeltaProduct outperforms DeltaNet in both state-tracking and language modeling, while also showing significantly improved length extrapolation capabilities.

We propose Shallow Flow Matching (SFM), a novel mechanism that enhances flow matching (FM)-based text-to-speech (TTS) models within a coarse-to-fine generation paradigm. Unlike conventional FM modules, which use the coarse representations from the weak generator as conditions, SFM constructs intermediate states along the FM paths from these representations. During training, we introduce an orthogonal projection method to adaptively determine the temporal position of these states, and apply a principled construction strategy based on a single-segment piecewise flow. The SFM inference starts from the intermediate state rather than pure noise, thereby focusing computation on the latter stages of the FM paths. We integrate SFM into multiple TTS models with a lightweight SFM head. Experiments demonstrate that SFM yields consistent gains in speech naturalness across both objective and subjective evaluations, and significantly accelerates inference when using adaptive-step ODE solvers. Demo and codes are available at https://ydqmkkx.github.io/SFMDemo/.