NeurIPS 2025 论文列表

Understanding the dynamic behavior of proteins is critical to elucidating their functional mechanisms, yet generating realistic, temporally coherent trajectories of protein ensembles remains a significant challenge. In this work, we introduce a novel hierarchical autoregressive framework for modeling protein dynamics that leverages the intrinsic multi-scale organization of molecular motions. Unlike existing methods that focus on generating static conformational ensembles or treat dynamic sampling as an independent process, our approach characterizes protein dynamics as a Markovian process. The framework employs a two-scale architecture: a low-resolution model captures slow, collective motions driving major conformational transitions, while a high-resolution model generates detailed local fluctuations conditioned on these large-scale movements. This hierarchical design ensures that the causal dependencies inherent in protein dynamics are preserved, enabling the generation of temporally coherent and physically realistic trajectories. By bridging high-level biophysical principles with state-of-the-art generative modeling, our approach provides an efficient framework for simulating protein dynamics that balances computational efficiency with physical accuracy.

Recent advances in generative models trained on large-scale datasets have enabled high-quality 3D synthesis across various domains. However, these models also raise critical privacy concerns. Unlike 2D image synthesis, where risks typically involve the leakage of visual features or identifiable patterns, 3D generation introduces additional challenges, as reconstructed shapes, textures, and spatial structures may inadvertently expose proprietary designs, biometric data, or other sensitive geometric information. This paper presents the first exploration of machine unlearning in 3D generation tasks. We investigate different unlearning objectives, including re-targeting and partial unlearning, and propose a novel framework that does not require full supervision of the unlearning target. To enable a more efficient unlearning process, we introduce a skip-acceleration mechanism, which leverages the similarity between multi-view generated images to bypass redundant computations. By establishing coherence across viewpoints during acceleration, our framework not only reduces computation but also enhances unlearning effectiveness, outperforming the non-accelerated baseline in both accuracy and efficiency. We conduct extensive experiments on the typical 3D generation models (Zero123 and Zero123XL), demonstrating that our approach achieves a 30\% speedup, while effectively unlearning target concepts without compromising generation quality. Our framework provides a scalable and practical solution for privacy-preserving 3D generation, ensuring responsible AI deployment in real-world applications. The code is available at: https://github.com/sxxsxw/Fast-3D-Unlearn-with-Skip-acceleration

Despite the growing success of transform-based tensor models such as the t-product, their underlying geometric principles remain poorly understood. Classical differential geometry, built on real-valued function spaces, is not well suited to capture the algebraic and spectral structure induced by transform-based tensor operations. In this work, we take an initial step toward a geometric framework for tensors equipped with tube-wise multiplication via orthogonal transforms. We introduce the notion of smooth t-manifolds, defined as topological spaces locally modeled on structured tensor modules over a commutative t-scalar ring. This formulation enables transform-consistent definitions of geometric objects, including metrics, gradients, Laplacians, and geodesics, thereby bridging discrete and continuous tensor settings within a unified algebraic-geometric perspective. On this basis, we develop a statistical procedure for testing whether tensor data lie near a low-dimensional t-manifold, and provide nonasymptotic guarantees for manifold fitting under noise. We further establish approximation bounds for tensor neural networks that learn smooth functions over t-manifolds, with generalization rates determined by intrinsic geometric complexity. This framework offers a theoretical foundation for geometry-aware learning in structured tensor spaces and supports the development of models that align with transform-based tensor representations.

3D Gaussian Splatting (3DGS) has demonstrated impressive performance in 3D scene reconstruction. Beyond novel view synthesis, it shows great potential for multi-view surface reconstruction. Existing methods employ optimization-based reconstruction pipelines that achieve precise and complete surface extractions. However, these approaches typically require dense input views and high time consumption for per-scene optimization. To address these limitations, we propose SurfaceSplat, a feed-forward framework that generates efficient and generalizable pixel-aligned Gaussian surfel representations from sparse-view images. We observe that conventional feed-forward structures struggle to recover accurate geometric attributes of Gaussian surfels because the spatial frequency of pixel-aligned primitives exceeds Nyquist sampling rates. Therefore, we propose a cross-view feature aggregation module based on the Nyquist sampling theorem. Specifically, we first adapt the geometric forms of Gaussian surfels with spatial sampling rate-guided low-pass filters. We then project the filtered surfels across all input views to obtain cross-view feature correlations. By processing these correlations through a specially designed feature fusion network, we can finally regress Gaussian surfels with precise geometry. Extensive experiments on DTU reconstruction benchmarks demonstrate that our model achieves comparable results with state-of-the-art methods, and predict Gaussian surfels within 1 second, offering a 100× speedup without costly per-scene training.

Eye gaze offers valuable cues about attention, short-term intent, and future actions, making it a powerful signal for modeling egocentric behavior. In this work, we propose a gaze-regularized framework that enhances VLMs for two key egocentric understanding tasks: fine-grained future event prediction and current activity understanding. Unlike prior approaches that rely solely on visual inputs or use gaze as an auxiliary input signal , our method uses gaze only during training. We introduce a gaze-regularized attention mechanism that aligns model focus with human visual gaze. This design is flexible and modular, allowing it to generalize across multiple VLM architectures that utilize attention. Experimental results show that our approach improves semantic prediction scores by up to 11$\%$ for future event prediction and around 7$\%$ for current activity understanding, compared to the corresponding baseline models trained without gaze regularization. These results highlight the value of gaze-guided training in improving the accuracy and robustness of egocentric VLMs. Overall, this work establishes a foundation for using human gaze to enhance the predictive capabilities of VLMs in real-world scenarios like assistive robots and human-machine collaboration. Code and additional information is available at: https://github.com/anupampani/Gaze-VLM

This paper presents PartCAD, a novel framework for reconstructing CAD modeling sequences directly from point clouds by projection-guided, part-aware geometry reasoning. It consists of (1) an autoregressive approach that decomposes point clouds into part-aware latent representations, serving as interpretable anchors for CAD generation; (2) a projection guidance module that provides explicit cues about underlying design intent via triplane projections; and (3) a non-autoregressive decoder to generate sketch-extrusion parameters in a single forward pass, enabling efficient and structurally coherent CAD instruction synthesis. By bridging geometric signals and semantic understanding, PartCAD tackles the challenge of reconstructing editable CAD models—capturing underlying design processes—from 3D point clouds. Extensive experiments show that PartCAD significantly outperforms existing methods for CAD instruction generation in both accuracy and robustness. The work sheds light on part-driven reconstruction of interpretable CAD models, opening new avenues in reverse engineering and CAD automation.

Recent advances in vision-language models (VLMs) have greatly improved cross-modal semantic understanding, yet significant limitations remain in fine-grained discrimination and deep causal reasoning tasks. Existing VLMs often rely on superficial statistical correlations, lacking the ability to capture the underlying causal logic between visual and textual content. To address this, we propose the **CounterFactual Vision-Language Fine-tuning Model (CF-VLM)**, a novel framework that enhances the causal reasoning capabilities of VLMs through the targeted use of counterfactual samples. CF-VLM introduces three complementary training objectives: maintaining foundational cross-modal alignment, reinforcing the uniqueness, and stability of factual scene representations against coherent counterfactuals, and sharpening the model’s sensitivity to minimal but critical causal edits. Extensive experiments demonstrate that CF-VLM consistently outperforms strong baselines and state-of-the-art methods on compositional reasoning and generalization benchmarks. Furthermore, it shows promise in mitigating visual hallucinations, indicating improved factual consistency. Our CF-VLM provides a robust foundation for deploying VLMs in high-stakes, real-world scenarios requiring reliable reasoning and interpretability.

Agent systems based on large language models (LLMs) have shown great potential in complex reasoning tasks, but building efficient and generalizable workflows remains a major challenge. Most existing approaches rely on manually designed processes, which limits their adaptability across different tasks. While a few methods attempt automated workflow generation, they are often tied to specific datasets or query types and make limited use of intermediate feedback, reducing system robustness and reasoning depth. Moreover, their operations are typically predefined and inflexible. To address these limitations, we propose **DyFlow**, a dynamic workflow generation framework that adaptively constructs and adjusts reasoning procedures based on task requirements and real-time intermediate feedback, thereby enhancing cross-task generalization. DyFlow consists of two core components: a designer and an executor. The designer decomposes complex problems into a sequence of sub-goals defined by high-level objectives and dynamically plans the next steps based on intermediate outputs and feedback. These plans are then carried out by the executor, which executes each operation using dynamic operators with context-aware parameterization, enabling flexible and semantically grounded reasoning. We systematically evaluate DyFlow across diverse domains, including social reasoning, biomedical tasks, mathematical problem solving, and code generation. Results demonstrate that DyFlow significantly outperforms existing baselines, achieving substantial Pass@k improvements and exhibiting robust generalization across diverse domains.

We introduce H-SPLID, a novel algorithm for learning salient feature representations through the explicit decomposition of salient and non-salient features into separate spaces. We show that H-SPLID promotes learning low-dimensional, task-relevant features. We prove that the expected prediction deviation under input perturbations is upper-bounded by the dimension of the salient subspace and the Hilbert-Schmidt Independence Criterion (HSIC) between inputs and representations. This establishes a link between robustness and latent representation compression in terms of the dimensionality and information preserved. Empirical evaluations on image classification tasks show that models trained with H-SPLID primarily rely on salient input components, as indicated by reduced sensitivity to perturbations affecting non-salient features, such as image backgrounds.

Variational quantum algorithms hold the promise to address meaningful quantum problems already on noisy intermediate-scale quantum hardware. In spite of the promise, they face the challenge of designing quantum circuits that both solve the target problem and comply with device limitations. Quantum architecture search (QAS) automates the design process of quantum circuits, with reinforcement learning (RL) emerging as a promising approach. Yet, RL-based QAS methods encounter significant scalability issues, as computational and training costs grow rapidly with the number of qubits, circuit depth, and hardware noise. To address these challenges, we introduce $\textit{TensorRL-QAS}$, {an improved} framework that combines tensor network methods with RL for QAS. By warm-starting the QAS with a matrix product state approximation of the target solution, TensorRL-QAS effectively narrows the search space to physically meaningful circuits and accelerates the convergence to the desired solution. Tested on several quantum chemistry problems of up to 12-qubit, TensorRL-QAS achieves up to a 10-fold reduction in CNOT count and circuit depth compared to baseline methods, while maintaining or surpassing chemical accuracy. It reduces classical optimizer function evaluation by up to 100-fold, accelerates training episodes by up to 98\%, and can achieve 50\% success probability for 10-qubit systems, far exceeding the $<$1\% rates of baseline. Robustness and versatility are demonstrated both in the noiseless and noisy scenarios, where we report a simulation of an 8-qubit system. Furthermore, TensorRL-QAS demonstrates effectiveness on systems on 20-qubit quantum systems, positioning it as a state-of-the-art quantum circuit discovery framework for near-term hardware and beyond.

It is common to reject undesired outputs of Large Language Models (LLMs); however, current methods to do so require an excessive amount of computation to re-sample after a rejection, or distort the distribution of outputs by constraining the output to highly improbable tokens. We present a method, Approximately Aligned Decoding (AprAD), to balance the distortion of the output distribution with computational efficiency, inspired by algorithms from the speculative decoding literature. AprAD allows for the generation of long sequences of text with difficult-to-satisfy constraints, while amplifying low probability outputs much less compared to existing methods. We show through a series of experiments that the task-specific performance of AprAD is comparable to methods that do not distort the output distribution, while being much more computationally efficient.

Direct alignment methods are increasingly used for aligning large language models (LLMs) with human preferences. However, these methods suffer from the issues of verbosity and likelihood displacement, which can be driven by the noisy preference pairs that induce similar likelihood for preferred and dispreferred responses. The contributions of this paper are two-fold. First, we propose a new preference alignment method based on zeroth-order, comparison-based optimization via comparison oracles and provide convergence guarantees for its basic scheme. Second, we improve our method using some heuristics and conduct the experiments to demonstrate the flexibility and compatibility of practical scheme in improving the performance of LLMs using noisy preference pairs. Evaluations are conducted across multiple base and instruction-tuned models (Mistral-7B, Llama-3-8B and Gemma-2-9B) with benchmarks (AlpacaEval 2, MT-Bench and Arena-Hard). Experimental results show the effectiveness of our method as an alternative to addressing the limitations of existing direct alignment methods. A highlight of our work is that we evidence the importance of designing specialized methods for preference pairs with distinct likelihood margin, which complements the recent findings in Razin et al (2025).

Data synthesis has become increasingly crucial for long-tail instance segmentation tasks to mitigate class imbalance and high annotation costs. Previous methods have primarily prioritized the selection of data from a pre-generated image object pool, which frequently leads to the inefficient utilization of generated data. To address this inefficiency, we propose a **collaborative** approach that incorporates feedback from an instance segmentation model to guide the augmentation process. Specifically, the diffusion model uses feedback to generate objects that exhibit high uncertainty. The number and size of synthesized objects for each class are dynamically adjusted based on the model state to improve learning in underrepresented classes. This augmentation process is further strengthened by running **multiple rounds**, allowing feedback to be refined throughout training. In summary, **multi-round collaborative augmentation (MRCA)** enhances sample efficiency by providing optimal synthetic data at the right moment. Our framework requires **only 6\%** of the data generation needed by state-of-the-art methods while outperforming them.

Reinforcement Learning with Verifiable Rewards (RLVR) has proven effective for training large language models (LLMs) on complex reasoning tasks, such as mathematical problem solving. A prerequisite for the scalability of RLVR is a high-quality problem set with precise and verifiable answers. However, the scarcity of well-crafted human-labeled math problems and limited-verification answers in existing distillation-oriented synthetic datasets limit their effectiveness in RL. Additionally, most problem synthesis strategies indiscriminately expand the problem set without considering the model’s capabilities, leading to low efficiency in generating useful questions. To mitigate this issue, we introduce a Self-aware Weakness-driven problem Synthesis framework (SwS) that systematically identifies model deficiencies and leverages them for problem augmentation. Specifically, we define weaknesses as questions that the model consistently fails to learn through its iterative sampling during RL training. We then extract the core concepts from these failure cases and synthesize new problems to strengthen the model's weak areas in subsequent augmented training, enabling it to focus on and gradually overcome its weaknesses. Without relying on external knowledge distillation, our framework enables robust generalization by empowering the model to self-identify and address its weaknesses in RL, yielding average performance gains of 10% and 7.7% on 7B and 32B models across eight mainstream reasoning benchmarks. Our code and data are available at https://anonymous.4open.science/r/SwS-E6F5/

Chain-of-thought (CoT) reasoning is critical for improving the interpretability and reliability of Large Vision-Language Models (LVLMs). However, existing training algorithms such as SFT, PPO, and GRPO may not generalize well across unseen reasoning tasks and heavily rely on a biased reward model. To address this challenge, we reformulate reasoning in LVLMs as posterior inference and propose a scalable training algorithm based on amortized variational inference. By leveraging diversity-seeking reinforcement learning algorithms, we introduce a novel sparse reward function for token-level learning signals that encourage diverse, high-likelihood latent CoT, overcoming deterministic sampling limitations and avoiding reward hacking. Additionally, we implement a Bayesian inference-scaling strategy that replaces costly Best-of-N and Beam Search with a marginal likelihood to efficiently rank optimal rationales and answers. We empirically demonstrate that the proposed method enhances the state-of-the-art LVLMs on four reasoning benchmarks, in terms of effectiveness, generalization, and interpretability.

Continual learning from unlabeled data streams while effectively combating catastrophic forgetting poses an intractable challenge. Traditional methods predominantly rely on visual clustering techniques to generate pseudo labels, which are frequently plagued by problems such as noise and suboptimal quality, profoundly affecting the impact on the model evolution. To surmount these obstacles, we introduce an innovative approach that synergistically combines both visual and textual information to generate dual space hybrid pseudo labels for reliable model continual evolution. Specifically, by harnessing the capabilities of large multimodal models, we initially generate generalizable text descriptions for a few representative samples. These descriptions then undergo a `Coarse to Fine' refinement process to capture the subtle nuances between different data points, significantly enhancing the semantic accuracy of the descriptions. Simultaneously, a novel cross-modal hybrid approach seamlessly integrates these fine-grained textual descriptions with visual features, thereby creating a more robust and reliable supervisory signal. Finally, such descriptions are employed to alleviate the catastrophic forgetting issue via a semantic alignment distillation, which capitalizes on the stability inherent in language knowledge to effectively prevent the model from forgetting previously learned information. Comprehensive experiments conducted on a variety of benchmarks demonstrate that our proposed method attains state-of-the-art performance, and ablation studies further substantiate the effectiveness and superiority of the proposed method.

Generating natural-sounding, multi-speaker dialogue is crucial for applications such as podcast creation, virtual agents, and multimedia content generation. However, existing systems struggle to maintain speaker consistency, model overlapping speech, and synthesize coherent conversations efficiently. In this paper, we introduce CoVoMix2, a fully non-autoregressive framework for zero-shot multi-talker dialogue generation. CoVoMix2 directly predicts mel-spectrograms from multi-stream transcriptions using a flow-matching-based generative model, eliminating the reliance on intermediate token representations. To better capture realistic conversational dynamics, we propose transcription-level speaker disentanglement, sentence-level alignment, and prompt-level random masking strategies. Our approach achieves state-of-the-art performance, outperforming strong baselines like MoonCast and Sesame in speech quality, speaker consistency, and inference speed. Notably, CoVoMix2 operates without requiring transcriptions for the prompt and supports controllable dialogue generation, including overlapping speech and precise timing control, demonstrating strong generalizability to real-world speech generation scenarios. Audio samples are available at https://www.microsoft.com/en-us/research/project/covomix/covomix2.

LLMs have demonstrated impressive capabilities across various natural language processing tasks yet remain vulnerable to prompts, known as jailbreak attacks, carefully designed to bypass safety guardrails and elicit harmful responses. Traditional methods rely on manual heuristics that suffer from limited generalizability. Despite being automatic, optimization-based attacks often produce unnatural jailbreak prompts that can be easily detected by safety filters or require high computational costs due to discrete token optimization. This paper introduces *Generative Adversarial Suffix Prompter* (GASP), a novel automated framework that can efficiently generate human-readable jailbreak prompts in a fully black-box setting. In particular, GASP leverages latent Bayesian optimization to craft adversarial suffixes by efficiently exploring continuous latent spaces, gradually optimizing the suffix generator to improve attack efficacy while balancing prompt coherence via a targeted iterative refinement procedure. Through comprehensive experiments, we show that GASP can produce natural adversarial prompts, significantly improving jailbreak success, reducing training times, and accelerating inference speed, thus making it an efficient and scalable solution for red-teaming LLMs.

This paper introduces **VimoRAG**, a novel video-based retrieval-augmented motion generation framework for motion large language models (LLMs). As motion LLMs face severe out-of-domain/out-of-vocabulary issues due to limited annotated data, **VimoRAG** leverages large-scale in-the-wild video databases to enhance 3D motion generation by retrieving relevant 2D human motion signals. While video-based motion RAG is nontrivial, we address two key bottlenecks: (1) developing an effective motion-centered video retrieval model that distinguishes human poses and actions, and (2) mitigating the issue of error propagation caused by suboptimal retrieval results. We design the Gemini Motion Video Retriever mechanism and the Motion-centric Dual-alignment DPO Trainer, enabling effective retrieval and generation processes. Experimental results show that **VimoRAG** significantly boosts the performance of motion LLMs constrained to text-only input.