NeurIPS 2025 Papers

The signature kernel is a recent state-of-the-art tool for analyzing high-dimensional sequential data, valued for its theoretical guarantees and strong empirical performance. In this paper, we present a novel method for efficiently computing the signature kernel of long, high-dimensional time series via adaptively truncated recursive local power series expansions. Building on the characterization of the signature kernel as the solution of a Goursat PDE, our approach employs tilewise Neumann‐series expansions to derive rapidly converging power series approximations of the signature kernel that are locally defined on subdomains and propagated iteratively across the entire domain of the Goursat solution by exploiting the geometry of the time series. Algorithmically, this involves solving a system of interdependent Goursat PDEs via adaptively truncated local power series expansions and recursive propagation of boundary conditions along a directed graph in a topological ordering. This method strikes an effective balance between computational cost and accuracy, achieving substantial performance improvements over state-of-the-art approaches for computing the signature kernel. It offers (a) adjustable and superior accuracy, even for time series with very high roughness; (b) drastically reduced memory requirements; and (c) scalability to efficiently handle very long time series (e.g., with up to one million data points or more) on a single GPU. As demonstrated in our benchmarks, these advantages make our method particularly well-suited for rough-path-assisted machine learning, financial modeling, and signal processing applications involving very long and highly volatile sequential data.

Deep generative models have recently been proposed for sampling protein conformations from the Boltzmann distribution, as an alternative to often prohibitively expensive Molecular Dynamics simulations. However, current state-of-the-art approaches rely on fine-tuning pre-trained folding models and evolutionary sequence information, limiting their applicability and efficiency, and introducing potential biases. In this work, we propose a flow matching model for sampling protein conformations based solely on backbone geometry - BBFlow. We introduce a geometric encoding of the backbone equilibrium structure as input and propose to condition not only the flow but also the prior distribution on the respective equilibrium structure, eliminating the need for evolutionary information. The resulting model is orders of magnitudes faster than current state-of-the-art approaches at comparable accuracy, is transferable to multi-chain proteins, and can be trained from scratch in a few GPU days. In our experiments, we demonstrate that the proposed model achieves competitive performance with reduced inference time, across not only an established benchmark of naturally occurring proteins but also de novo proteins, for which evolutionary information is scarce or absent. BBFlow is available at https://github.com/graeter-group/bbflow.

In explainable AI, DNN gradients are used to interpret the prediction; in safety-critical control systems, gradients could encode safety constraints; in scientific-computing applications, gradients could encode physical invariants. While recent work on provable editing of DNNs has focused on input-output constraints, the problem of enforcing hard constraints on DNN gradients remains unaddressed. We present ProGrad, the first efficient approach for editing the parameters of a DNN to provably enforce hard constraints on the DNN gradients. Given a DNN $\mathcal{N}$ with parameters $\theta$, and a set $\mathcal{S}$ of pairs $(\mathrm{x}, \mathrm{Q})$ of input $\mathrm{x}$ and corresponding linear gradient constraints $\mathrm{Q}$, ProGrad finds new parameters $\theta'$ such that $\bigwedge_{(\mathrm{x}, \mathrm{Q}) \in \mathcal{S}} \frac{\partial}{\partial \mathrm{x}}\mathcal{N}(\mathrm{x}; \theta') \in \mathrm{Q}$ while minimizing the changes $\lVert\theta' - \theta\rVert$. The key contribution is a novel *conditional variable gradient* of DNNs, which relaxes the NP-hard provable gradient editing problem to a linear program (LP), enabling ProGrad to use an LP solver to efficiently and effectively enforce the gradient constraints. We experimentally evaluated ProGrad via enforcing (i) hard Grad-CAM constraints on ImageNet ResNet DNNs; (ii) hard Integrated Gradients constraints on Llama 3 and Qwen 3 LLMs; (iii) hard gradient constraints in training a DNN to approximate a target function as a proxy for safety constraints in control systems and physical invariants in scientific applications. The results highlight the unique capability of ProGrad in enforcing hard constraints on DNN gradients.

Autonomous exploration in complex multi-agent reinforcement learning (MARL) with sparse rewards critically depends on providing agents with effective intrinsic motivation. While artificial curiosity offers a powerful self-supervised signal, it often confuses environmental stochasticity with meaningful novelty. Moreover, existing curiosity mechanisms exhibit a uniform novelty bias, treating all unexpected observations equally. However, peer behavior novelty, which encode latent task dynamics, are often overlooked, resulting in suboptimal exploration in decentralized, communication-free MARL settings. To this end, inspired by how human children adaptively calibrate their own exploratory behaviors via observing peers, we propose a novel approach to enhance multi-agent exploration. We introduce CERMIC, a principled framework that empowers agents to robustly filter noisy surprise signals and guide exploration by dynamically calibrating their intrinsic curiosity with inferred multi-agent context. Additionally, CERMIC generates theoretically-grounded intrinsic rewards, encouraging agents to explore state transitions with high information gain. We evaluate CERMIC on benchmark suites including VMAS, Meltingpot, and SMACv2. Empirical results demonstrate that exploration with CERMIC significantly outperforms SoTA algorithms in sparse-reward environments.

Flow‐field reconstruction from sparse sensor measurements remains a central challenge in modern fluid dynamics, as the need for high‐fidelity data often conflicts with practical limits on sensor deployment. Existing deep learning–based methods have demonstrated promising results, but they typically depend on simplifying assumptions such as two‐dimensional domains, predefined governing equations, synthetic datasets derived from idealized flow physics, and unconstrained sensor placement. In this work, we address these limitations by studying flow reconstruction under realistic conditions and introducing a \emph{directional transport‐aware Graph Neural Network (GNN)} that explicitly encodes both flow directionality and information transport. We further show that conventional sensor placement strategies frequently yield suboptimal configurations. To overcome this, we propose a novel \emph{Two‐Step Constrained PPO} procedure for Proximal Policy Optimization (PPO), which jointly optimizes sensor layouts by incorporating flow variability and accounts for reconstruction model's performance disparity with respect to sensor placement. We conduct comprehensive experiments under realistic assumptions to benchmark the performance of our reconstruction model and sensor placement policy. Together, they achieve significant improvements over existing methods.

Meta-World is widely used for evaluating multi-task and meta-reinforcement learning agents, which are challenged to master diverse skills simultaneously. Since its introduction however, there have been numerous undocumented changes which inhibit a fair comparison of algorithms. This work strives to disambiguate these results from the literature, while also leveraging the past versions of Meta-World to provide insights into multi-task and meta-reinforcement learning benchmark design. Through this process we release an open-source version of Meta-World that has full reproducibility of past results, is more technically ergonomic, and gives users more control over the tasks that are included in a task set.

Recent advancements in bionic prosthetic technology offer transformative opportunities to restore mobility and functionality for individuals with missing limbs. Users of bionic limbs, or bionic humans, learn to seamlessly integrate prosthetic extensions into their motor repertoire, regaining critical motor abilities. The remarkable movement generalization and environmental adaptability demonstrated by these individuals highlight motor intelligence capabilities unmatched by current artificial intelligence systems. Addressing these limitations, MyoChallenge '24 at NeurIPS 2024 established a benchmark for human-robot coordination with an emphasis on joint control of both biological and mechanical limbs. The competition featured two distinct tracks: a manipulation task utilizing the myoMPL model, integrating a virtual biological arm and the Modular Prosthetic Limb (MPL) for a passover task; and a locomotion task using the novel myoOSL model, combining a bilateral virtual biological leg with a trans-femoral amputation and the Open Source Leg (OSL) to navigate varied terrains. Marking the third iteration of the MyoChallenge, the event attracted over 50 teams with more than 290 submissions all around the globe, with diverse participants ranging from independent researchers to high school students. The competition facilitated the development of several state-of-the-art control algorithms for bionic musculoskeletal systems, leveraging techniques such as imitation learning, muscle synergy, and model-based reinforcement learning that significantly surpassed our proposed baseline performance by a factor of 10. By providing the open-source simulation framework of MyoSuite, standardized tasks, and physiologically realistic models, MyoChallenge serves as a reproducible testbed and benchmark for bridging ML and biomechanics. The competition website is featured here: https://sites.google.com/view/myosuite/myochallenge/myochallenge-2024.

When serving a single base LLM with several different LoRA adapters simultaneously, the adapters cannot simply be merged with the base model’s weights as the adapter swapping would create overhead and requests using different adapters could not be batched. Rather, the LoRA computations have to be separated from the base LLM computations, and in a multi-device setup the LoRA adapters can be sharded in a way that is well aligned with the base model’s tensor parallel execution, as proposed in S-LoRA. However, the S-LoRA sharding strategy encounters some communication overhead, which may be small in theory, but can be large in practice. In this paper, we propose to constrain certain LoRA factors to be block-diagonal, which allows for an alternative way of sharding LoRA adapters that does not require any additional communication for the LoRA computations. We demonstrate in extensive experiments that our block-diagonal LoRA approach is similarly parameter efficient as standard LoRA (i.e., for a similar number of parameters it achieves similar downstream performance) and that it leads to significant end-to-end speed-up over S-LoRA. For example, when serving on eight A100 GPUs, we observe up to 1.79x (1.23x) end-to-end speed-up with 0.87x (1.74x) the number of adapter parameters for Llama-3.1-70B, and up to 1.63x (1.3x) end-to-end speed-up with 0.86x (1.73x) the number of adapter parameters for Llama-3.1-8B.

Diffusion models have demonstrated remarkable generative capabilities, and Conditional Flow Matching (CFM) has improved their inference efficiency by following optimal transport paths. However, CFM-based models still require multiple iterative sampling steps, which makes them unsuitable for real-time or streaming generation scenarios. In this paper, we introduce StreamFlow, a novel streaming generative model designed for real-time audio generation from discrete tokens. StreamFlow leverages a causal noising training framework along the time axis and predicts multi-time vector fields at once on each stream, enabling streaming inference with minimal latency. To further improve generalization, we propose Scale-DiT, a Diffusion Transformer architecture that enhances robustness by modeling, normalizing, and scaling feature differences prior to skip connections. This significantly improves the robustness and performance of DiT without increasing the parameter size. We validate the effectiveness of StreamFlow through audio reconstruction tasks using discrete tokens from EnCodec and Mimi, demonstrating both high-fidelity synthesis and streaming capability. Furthermore, we successfully incorporated our model into fully-duplex streaming speech language models of Moshi by replacing the Mimi decoder.

Knowledge distillation is a model compression technique in which a compact "student" network is trained to replicate the predictive behavior of a larger "teacher" network. In logit-based knowledge distillation, it has become the de facto approach to augment cross-entropy with a distillation term. Typically, this term is either a KL divergence that matches marginal probabilities or a correlation-based loss that captures intra- and inter-class relationships. In every case, it acts as an additional term to cross-entropy. This term has its own weight, which must be carefully tuned. In this paper, we adopt a choice-theoretic perspective and recast knowledge distillation under the Plackett–Luce model by interpreting teacher logits as "worth" scores. We introduce *Plackett-Luce Distillation (PLD)*, a weighted list-wise ranking loss. In PLD, the teacher model transfers knowledge of its full ranking of classes, weighting each ranked choice by its own confidence. PLD directly optimizes a single "teacher-optimal" ranking. The true label is placed first, followed by the remaining classes in descending teacher confidence. This process yields a convex and translation-invariant surrogate that subsumes weighted cross-entropy. Empirically, across CIFAR-100, ImageNet-1K, and MS-COCO, PLD achieves consistent gains across diverse architectures and distillation objectives, including divergence-based, correlation-based, and feature-based methods, in both homogeneous and heterogeneous teacher–student pairs.

Thompson sampling (TS) is a powerful and widely used strategy for sequential decision-making, with applications ranging from Bayesian optimization to reinforcement learning (RL). Despite its success, the theoretical foundations of TS remain limited, particularly in settings with complex temporal structure such as RL. We address this gap by establishing no-regret guarantees for TS using models with Gaussian marginal distributions. Specifically, we consider TS in episodic RL with joint Gaussian process (GP) priors over rewards and transitions. We prove a regret bound of $\mathcal{\tilde{O}}(\sqrt{KH\Gamma(KH)})$ over $K$ episodes of horizon $H$, where $\Gamma(\cdot)$ captures the complexity of the GP model. Our analysis addresses several challenges, including the non-Gaussian nature of value functions and the recursive structure of Bellman updates, and extends classical tools such as the elliptical potential lemma to multi-output settings. This work advances the understanding of TS in RL and highlights how structural assumptions and model uncertainty shape its performance in finite-horizon Markov Decision Processes.

We address the challenge of relighting a single image or video, a task that demands precise scene intrinsic understanding and high-quality light transport synthesis. Existing end-to-end relighting models are often limited by the scarcity of paired multi-illumination data, restricting their ability to generalize across diverse scenes. Conversely, two-stage pipelines that combine inverse and forward rendering can mitigate data requirements but are susceptible to error accumulation and often fail to produce realistic outputs under complex lighting conditions or with sophisticated materials. In this work, we introduce a general-purpose approach that jointly estimates albedo and synthesizes relit outputs in a single pass, harnessing the generative capabilities of video diffusion models. This joint formulation enhances implicit scene comprehension and facilitates the creation of realistic lighting effects and intricate material interactions, such as shadows, reflections, and transparency. Trained on synthetic multi-illumination data and extensive automatically labeled real-world videos, our model demonstrates strong generalization across diverse domains and surpasses previous methods in both visual fidelity and temporal consistency. Our project page is https://research.nvidia.com/labs/toronto-ai/UniRelight/.

Gating mechanisms have been widely utilized, from early models like LSTMs and Highway Networks to recent state space models, linear attention, and also softmax attention. Yet, existing literature rarely examines the specific effects of gating. In this work, we conduct comprehensive experiments to systematically investigate gating-augmented softmax attention variants. Specifically, we perform a comprehensive comparison over 30 variants of 15B Mixture-of-Experts (MoE) models and 1.7B dense models trained on a 3.5 trillion token dataset. Our central finding is that a simple modification—applying a head-specific sigmoid gate after the Scaled Dot-Product Attention (SDPA)—consistently improves performance. This modification also enhances training stability, tolerates larger learning rates, and improves scaling properties. By comparing various gating positions and computational variants, we attribute this effectiveness to two key factors: (1) introducing non-linearity upon the low-rank mapping in the softmax attention, and (2) applying query-dependent sparse gating scores to modulate the SDPA output. Notably, we find this sparse gating mechanism mitigates `massive activation`, `attention sink` and enhances long-context extrapolation performance. We also release related codes (https://github.com/qiuzh20/gated_attention}) and models (https://huggingface.co/QwQZh/gated_attention) to facilitate future research. Furthermore, the most effective SDPA output gating is used in the Qwen3-Next models (https://huggingface.co/collections/Qwen/qwen3-next).

While reinforcement learning (RL) over chains of thought has significantly advanced language models in tasks such as mathematics and coding, visual reasoning introduces added complexity by requiring models to direct visual attention, interpret perceptual inputs, and ground abstract reasoning in spatial evidence. We introduce ViGoRL (**Vi**sually **G**r**o**unded **R**einforcement **L**earning), a vision-language model trained with RL to explicitly anchor each reasoning step to specific visual coordinates. Inspired by human visual decision-making, ViGoRL learns to produce spatially grounded reasoning traces, guiding visual attention to task-relevant regions at each step. When fine-grained exploration is required, our novel multi-turn RL framework enables the model to dynamically zoom into predicted coordinates as reasoning unfolds. Across a diverse set of visual reasoning benchmarks—including SAT-2 and BLINK for spatial reasoning, V$^\*$bench for visual search, and ScreenSpot and VisualWebArena for web-based grounding—ViGoRL consistently outperforms both supervised fine-tuning and conventional RL baselines that lack explicit grounding mechanisms. Incorporating multi-turn RL with zoomed-in visual feedback significantly improves ViGoRL’s performance on localizing small GUI elements and visual search, achieving 86.4% on V$^\*$Bench. Additionally, we find that grounding amplifies other visual behaviors such as region exploration, grounded subgoal setting, and visual verification. Finally, human evaluations show that the model’s visual references are not only spatially accurate but also helpful for understanding model reasoning steps. Our results show that visually grounded RL is a strong paradigm for imbuing models with general-purpose visual reasoning.

Performative prediction is a framework accounting for the shift in the data distribution induced by the prediction of a model deployed in the real world. Ensuring convergence to a stable solution—one at which the post‑deployment data distribution no longer changes—is crucial in settings where model predictions can influence future data. This paper, for the first time, extends the Repeated Risk Minimization (RRM) algorithm class by utilizing historical datasets from previous retraining snapshots, yielding a class of algorithms that we call Affine Risk Minimizers that converges to a performatively stable point for a broader class of problems. We introduce a new upper bound for methods that use only the final iteration of the dataset and prove for the first time the tightness of both this new bound and the previous existing bounds within the same regime. We also prove that our new algorithm class can surpass the lower bound for standard RRM, thus breaking the prior lower bound, and empirically observe faster convergence to the stable point on various performative prediction benchmarks. We offer at the same time the first lower bound analysis for RRM within the class of Affine Risk Minimizers, quantifying the potential improvements in convergence speed that could be achieved with other variants in our scheme.

With the rapid development of artificial intelligence technologies, the demand for training data has surged, exacerbating risks of data leakage. Despite increasing incidents and costs associated with such leaks, data leakage prevention (DLP) technologies lag behind evolving evasion techniques that bypass existing sensitive information recognition (SIR) models. Current datasets lack comprehensive coverage of these adversarial transformations, limiting the evaluation of robust SIR systems. To address this gap, we introduce DataSIR, a benchmark dataset specifically designed to evaluate SIR models on sensitive data subjected to diverse format transformations. We curate 26 sensitive data categories based on multiple international regulations, and collect 131,890 original samples correspondingly. Through empirical analysis of real-world evasion tactics, we implement 21 format transformation methods, which are applied to the original samples, expanding the dataset to 1,647,501 samples to simulate adversarial scenarios. We evaluated DataSIR using four traditional NLP models and four large language models (LLMs). For LLMs, we design structured prompts with varying degrees of contextual hints to assess the impact of prior knowledge on recognition accuracy. These evaluations demonstrate that our dataset effectively differentiates the performance of various SIR algorithms. Combined with its rich category and format diversity, the dataset can serve as a benchmark for evaluating related models and help develop future more advanced SIR models. Our dataset and experimental code are publicly available at https://www.kaggle.com/datasets/fanmo1/datasir and https://github.com/Fan-Mo-ZJU/DataSIR.

Audio-driven human animation methods, such as talking head and talking body generation, have made remarkable progress in generating synchronized facial movements and appealing visual quality videos. However, existing methods primarily focus on single human animation and struggle with multi-stream audio inputs, facing incorrect binding problems between audio and persons. Additionally, they exhibit limitations in instruction-following capabilities. To solve this problem, in this paper, we propose a novel task: Multi-Person Conversational Video Generation, and introduce a new framework, MultiTalk, to address the challenges during multi-person generation. Specifically, for audio injection, we investigate several schemes and propose the Label Rotary Position Embedding (L-RoPE) method to resolve the audio and person binding problem. Furthermore, during training, we observe that partial parameter training and multi-task training are crucial for preserving the instruction-following ability of the base model. MultiTalk achieves superior performance compared to other methods on several datasets, including talking head, talking body, and multi-person datasets, demonstrating the powerful generation capabilities of our approach.

Chain-of-Thought (CoT) enhances the performance of Large Language Models (LLMs) on reasoning tasks by encouraging step-by-step solutions. However, the verbosity of CoT reasoning hinders its mass deployment in efficiency-critical applications. Recently, implicit CoT approaches have emerged, which encode reasoning steps within LLM's hidden embeddings (termed ``implicit reasoning'') rather than explicit tokens. This approach accelerates CoT reasoning by reducing the reasoning length and bypassing some LLM components. However, existing implicit CoT methods face two significant challenges: (1) they fail to preserve the semantic alignment between the implicit reasoning (when transformed to natural language) and the ground-truth reasoning, resulting in a significant CoT performance degradation, and (2) they focus on reducing the length of the implicit reasoning; however, they neglect the considerable time cost for an LLM to generate one individual implicit reasoning token. To tackle these challenges, we propose a novel semantically-aligned implicit CoT framework termed **SemCoT**. In particular, for the first challenge, we design a contrastively trained sentence transformer that evaluates semantic alignment between implicit and explicit reasoning, which is used to enforce semantic preservation during implicit reasoning optimization. To address the second challenge, we introduce an efficient implicit reasoning generator by finetuning a lightweight language model using knowledge distillation. This generator is guided by our sentence transformer to distill ground-truth reasoning into semantically aligned implicit reasoning, while also optimizing for accuracy. SemCoT is the first approach that enhances CoT efficiency by jointly optimizing token-level generation speed and preserving semantic alignment with ground-truth reasoning. Extensive experiments demonstrate the superior performance of SemCoT compared to state-of-the-art methods in both efficiency and effectiveness. Our code can be found at https://github.com/YinhanHe123/SemCoT/.

With increasing regulations on private data usage in AI systems, machine unlearning has emerged as a critical solution for selectively removing sensitive information from trained models while preserving their overall utility. While many existing unlearning methods rely on the *retain data* to mitigate the performance decline caused by forgetting, such data may not always be available (*retain-free*) in real-world scenarios. To address this challenge posed by retain-free unlearning, we introduce **RUAGO**, utilizing adversarial soft labels to mitigate over-unlearning and a generative model pretrained on out-of-distribution (OOD) data to effectively distill the original model’s knowledge. We introduce a progressive sampling strategy to incrementally increase synthetic data complexity, coupled with an inversion-based alignment step that ensures the synthetic data closely matches the original training distribution. Our extensive experiments on multiple benchmark datasets and architectures demonstrate that our approach consistently outperforms existing retain-free methods and achieves comparable or superior performance relative to retain-based approaches, demonstrating its effectiveness and practicality in real-world, data-constrained environments.