NeurIPS 2025 论文列表

Pseudo-labeling is a commonly used paradigm in semi-supervised learning, yet its application to semi-supervised regression (SSR) remains relatively under-explored. Unlike classification, where pseudo-labels are discrete and confidence-based filtering is effective, SSR involves continuous outputs with heteroscedastic noise, making it challenging to assess pseudo-label reliability. As a result, naive pseudo-labeling can lead to error accumulation and overfitting to incorrect labels. To address this, we propose an uncertainty-aware pseudo-labeling framework that dynamically adjusts pseudo-label influence from a bi-level optimization perspective. By jointly minimizing empirical risk over all data and optimizing uncertainty estimates to enhance generalization on labeled data, our method effectively mitigates the impact of unreliable pseudo-labels. We provide theoretical insights and extensive experiments to validate our approach across various benchmark SSR datasets, and the results demonstrate superior robustness and performance compared to existing methods.

Capturing diversity is crucial in conditional and prompt-based image generation, particularly when conditions contain uncertainty that can lead to multiple plausible outputs. To generate diverse images reflecting this diversity, traditional methods often modify random seeds, making it difficult to discern meaningful differences between samples, or diversify the input prompt, which is limited in verbally interpretable diversity. We propose \modelnamenospace, a novel conditional image generation framework, applicable to any pretrained conditional generative model, that addresses inherent condition/prompt uncertainty and generates diverse plausible images. \modelname is based on a simple yet effective idea: decomposing the input condition into diverse latent representations, each capturing an aspect of the uncertainty and generating a distinct image. First, we integrate a latent graph, parameterized by Generative Flow Networks (GFlowNets), into the prompt representation computation. Second, leveraging GFlowNets' advanced graph sampling capabilities to capture uncertainty and output diverse trajectories over the graph, we produce multiple trajectories that collectively represent the input condition, leading to diverse condition representations and corresponding output images. Evaluations on natural image and medical image datasets demonstrate \modelnamenospace’s improvement in both diversity and fidelity across image synthesis, image generation, and counterfactual generation tasks.

Recent advances in general-purpose AI underscore the urgent need to align AI systems with human goals and values. Yet, the lack of a clear, shared understanding of what constitutes "alignment" limits meaningful progress and cross-disciplinary collaboration. In this position paper, we argue that the research community should explicitly define and critically reflect on "alignment" to account for the bidirectional and dynamic relationship between humans and AI. Through a systematic review of over 400 papers spanning HCI, NLP, ML, and more, we examine how alignment is currently defined and operationalized. Building on this analysis, we introduce the Bidirectional Human-AI Alignment framework, which not only incorporates traditional efforts to align AI with human values but also introduces the critical, underexplored dimension of aligning humans with AI – supporting cognitive, behavioral, and societal adaptation to rapidly advancing AI technologies. Our findings reveal significant gaps in current literature, especially in long-term interaction design, human value modeling, and mutual understanding. We conclude with three central challenges and actionable recommendations to guide future research toward more nuanced, reciprocal, and human-AI alignment approaches.

To understand feature learning dynamics in neural networks, recent theoretical works have focused on gradient-based learning of Gaussian single-index models, where the label is a nonlinear function of a latent one-dimensional projection of the input. While the sample complexity of online SGD is determined by the *information exponent* of the link function, recent works improved this by performing multiple gradient steps on the same sample with different learning rates — yielding a *non-correlational* update rule — and instead are limited by the (potentially much smaller) *generative exponent*. However, this picture is only valid when these learning rates are sufficiently large. In this paper, we characterize the relationship between learning rate(s) and sample complexity for a broad class of gradient-based algorithms that encapsulates both correlational and non-correlational updates. We demonstrate that, in certain cases, there is a phase transition from an "information exponent regime" with small learning rate to a "generative exponent regime" with large learning rate. Our framework covers prior analyses of one-pass SGD and SGD with batch reuse, while also introducing a new layer-wise training algorithm that leverages a two-timescales approach (via different learning rates for each layer) to go beyond correlational queries without reusing samples or modifying the loss from squared error. Our theoretical study demonstrates that the choice of learning rate is as important as the design of the algorithm in achieving statistical and computational efficiency.

Foundation models (FMs), such as GPT-4 and AlphaFold, are reshaping the landscape of scientific research. Beyond accelerating tasks such as hypothesis generation, experimental design, and result interpretation, they prompt a more fundamental question: Are FMs merely enhancing existing scientific methodologies, or are they redefining the way science is conducted? In this paper, we argue that FMs are catalyzing a transition toward a new scientific paradigm. We introduce a three-stage framework to describe this evolution: (1) Meta-Scientific Integration, where FMs enhance workflows within traditional paradigms; (2) Hybrid Human-AI Co-Creation, where FMs become active collaborators in problem formulation, reasoning, and discovery; and (3) Autonomous Scientific Discovery, where FMs operate as independent agents capable of generating new scientific knowledge with minimal human intervention. Through this lens, we review current applications and emerging capabilities of FMs across existing scientific paradigms. We further identify risks and future directions for FM-enabled scientific discovery. This position paper aims to support the scientific community in understanding the transformative role of FMs and to foster reflection on the future of scientific discovery.

Deploying reinforcement learning (RL) safely in the real world is challenging, as policies trained in simulators must face the inevitable *sim-to-real gap*. Robust safe RL techniques are provably safe, however difficult to scale, while domain randomization is more practical yet prone to unsafe behaviors. We address this gap by proposing SPiDR, short for Sim-to-real via Pessimistic Domain Randomization—a scalable algorithm with provable guarantees for safe sim-to-real transfer. SPiDR uses domain randomization to incorporate the uncertainty about the sim-to-real gap into the safety constraints, making it versatile and highly compatible with existing training pipelines. Through extensive experiments on sim-to-sim benchmarks and two distinct real-world robotic platforms, we demonstrate that SPiDR effectively ensures safety despite the sim-to-real gap while maintaining strong performance.

We present The Matrix, a foundational realistic world simulator capable of generating infinitely long 720p high-fidelity real-scene video streams with real-time, responsive control in both first- and third-person perspectives. Trained on limited supervised data from video games like Forza Horizon 5 and Cyberpunk 2077, complemented by large-scale unsupervised footage from real-world settings like Tokyo streets, The Matrix allows users to traverse diverse terrains—deserts, grasslands, water bodies, and urban landscapes—in continuous, uncut hour-long sequences. With speeds of up to 16 FPS, the system supports real-time interactivity and demonstrates zero-shot generalization, translating virtual game environments to real-world contexts where collecting continuous movement data is often infeasible. For example, The Matrix can simulate a BMW X3 driving through an office setting—an environment present in neither gaming data nor real-world sources. This approach showcases the potential of game data to advance robust world models, bridging the gap between simulations and real-world applications in scenarios with limited data.

Gradient estimation is a central challenge in training parameterized quantum circuits ( PQCs) for hybrid quantum-classical optimization and learning problems. This difficulty arises from several factors, including the exponential dimensionality of the Hilbert spaces and the information loss in quantum measurements. Existing estimators, such as finite difference and the parameter shift rule, often fail to adequately address these challenges for certain classes of PQCs. In this work, we propose a novel gradient estimation framework that leverages the underlying Lie algebraic structure of PQCs, combined with the Hadamard test. By analyzing the differential of the matrix exponential in Lie algebras, we derive an expression for the gradient as a linear combination of expectation values obtained via Hadamard tests. The coefficients in this decomposition depend solely on the circuit's parameterization and can be computed efficiently. Also, these expectation values can be estimated using state-of-the-art shadow tomography techniques. Our approach enables efficient gradient estimation, requiring a number of measurement shots that scales logarithmically with the number of parameters, and with polynomial classical and quantum time. This is an exponential reduction in the measurement cost and a polynomial speed-up in time compared to existing works.

Dexterous robotic hands are essential for performing complex manipulation tasks, yet remain difficult to train due to the challenges of demonstration collection and high-dimensional control. While reinforcement learning (RL) can alleviate the data bottleneck by generating experience in simulation, it typically relies on carefully designed, task-specific reward functions, which hinder scalability and generalization. Thus, contemporary works in dexterous manipulation have often bootstrapped from reference trajectories. These trajectories specify target hand poses that guide the exploration of RL policies and object poses that enable dense, task-agnostic rewards. However, sourcing suitable trajectories---particularly for dexterous hands---remains a significant challenge. Yet, the precise details in explicit reference trajectories are often unnecessary, as RL ultimately refines the motion. Our key insight is that modern vision-language models (VLMs) already encode the commonsense spatial and semantic knowledge needed to specify tasks and guide exploration effectively. Given a task description (e.g., “open the cabinet”) and a visual scene, our method uses an off-the-shelf VLM to first identify task-relevant keypoints (e.g., handles, buttons) and then synthesize 3D trajectories for hand motion and object motion. Subsequently, we train a low-level residual RL policy in simulation to track these coarse trajectories or ``scaffolds'' with high fidelity. Across a number of simulated tasks involving articulated objects and semantic understanding, we demonstrate that our method is able to learn robust dexterous manipulation policies. Moreover, we showcase that our method transfers to real-world robotic hands without any human demonstrations or handcrafted rewards.

Human annotations play a crucial role in evaluating the performance of GenAI models. Two common challenges in practice, however, are missing annotations (the response variable of interest) and cluster dependence among human-AI interactions (e.g., questions asked by the same user may be highly correlated). Reliable inference must address both issues to achieve unbiased estimation and appropriately quantify uncertainty when estimating average scores from human annotations. In this paper, we analyze the doubly robust estimator, a widely used method in missing data analysis and causal inference, applied to this setting and establish novel theoretical properties under cluster dependence. We further illustrate our findings through simulations and a real-world conversation quality dataset. Our theoretical and empirical results underscore the importance of incorporating cluster dependence in missing response problems to perform valid statistical inference.

In this paper, we study differentially private mechanisms for functions whose outputs lie in a Euclidean Jordan algebra. Euclidean Jordan algebras capture many important mathematical structures and form the foundation of linear programming, second-order cone programming, and semidefinite programming. Our main contribution is a generic Gaussian mechanism for such functions, with sensitivity measured in $\ell_2$, $\ell_1$, and $\ell_\infty$ norms. Notably, this framework includes the important case where the function outputs are symmetric matrices, and sensitivity is measured in the Frobenius, nuclear, or spectral norm. We further derive private algorithms for solving symmetric cone programs under various settings, using a combination of the multiplicative weights update method and our generic Gaussian mechanism. As an application, we present differentially private algorithms for semidefinite programming, resolving a major open question posed by [Hsu, Roth, Roughgarden, and Ullman, ICALP 2014].

MEMS gyroscopes play a critical role in inertial navigation and motion control applications but typically suffer from a fundamental trade-off between measurement range and noise performance. Existing hardware-based solutions aimed at mitigating this issue introduce additional complexity, cost, and scalability challenges. Deep-learning methods primarily focus on noise reduction and typically require precisely aligned ground-truth signals, making them difficult to deploy in practical scenarios and leaving the fundamental trade-off unresolved. To address these challenges, we introduce Mixture of Experts for MEMS Gyroscopes (MoE-Gyro), a novel self-supervised framework specifically designed for simultaneous over-range signal reconstruction and noise suppression. MoE-Gyro employs two experts: an Over‑Range Reconstruction Expert (ORE), featuring a Gaussian-Decay Attention mechanism for reconstructing saturated segments; and a Denoise Expert (DE), utilizing dual-branch complementary masking combined with FFT-guided augmentation for robust noise reduction. A lightweight gating module dynamically routes input segments to the appropriate expert. Furthermore, existing evaluation lack a comprehensive standard for assessing multi-dimensional signal enhancement. To bridge this gap, we introduce IMU Signal Enhancement Benchmark (ISEBench), an open-source benchmarking platform comprising the GyroPeak-100 dataset and a unified evaluation of IMU signal enhancement methods. We evaluate MoE-Gyro using our proposed ISEBench, demonstrating that our framework significantly extends the measurable range from ±450°/s to ±1500°/s, reduces Bias Instability by 98.4%, and achieves state-of-the-art performance, effectively addressing the long-standing trade-off in inertial sensing.Our code is available at: https://github.com/2002-Pan/Moe-Gyro

Self-Supervised Learning (SSL) has become a powerful solution to extract rich representations from unlabeled data. Yet, SSL research is mostly focused on clean, curated and high-quality datasets. As a result, applying SSL on noisy data remains a challenge, despite being crucial to applications such as astrophysics, medical imaging, geophysics or finance. In this work, we present a fully self-supervised framework that enables noise-robust representation learning without requiring a denoiser at inference or downstream fine-tuning. Our method first trains an SSL denoiser on noisy data, then uses it to construct a denoised-to-noisy data curriculum (i.e., training first on denoised, then noisy samples) for pretraining a SSL backbone (e.g., DINOv2), combined with a teacher-guided regularization that anchors noisy embeddings to their denoised counterparts. This process encourages the model to internalize noise robustness. Notably, the denoiser can be discarded after pretraining, simplifying deployment. On ImageNet-1k with ViT-B under extreme Gaussian noise ($\sigma=255$, SNR = 0.72 dB), our method improves linear probing accuracy by 4.8\% over DINOv2, demonstrating that denoiser-free robustness can emerge from noise-aware pretraining. The code is available at https://github.com/wenquanlu/noisy_dinov2.

End-to-end autonomous driving systems, predominantly trained through imitation learning, have demonstrated considerable effectiveness in leveraging large-scale expert driving data. Despite their success in open-loop evaluations, these systems often exhibit significant performance degradation in closed-loop scenarios due to causal confusion. This confusion is fundamentally exacerbated by the overreliance of the imitation learning paradigm on expert trajectories, which often contain unattributable noise and interfere with the modeling of causal relationships between environmental contexts and appropriate driving actions. To address this fundamental limitation, we propose Perception-Guided Self-Supervision (PGS)—a simple yet effective training paradigm that leverages perception outputs as the primary supervisory signals, explicitly modeling causal relationships in decision-making. The proposed framework aligns both the inputs and outputs of the decision-making module with perception results—such as lane centerlines and the predicted motions of surrounding agents—by introducing positive and negative self-supervision for the ego trajectory. This alignment is specifically designed to mitigate causal confusion arising from the inherent noise in expert trajectories. Equipped with perception-driven supervision, our method—built on a standard end-to-end architecture—achieves a Driving Score of 78.08 and a mean success rate of 48.64\% on the challenging closed-loop Bench2Drive benchmark, significantly outperforming existing state-of-the-art methods, including those employing more complex network architectures and inference pipelines. These results underscore the effectiveness and robustness of the proposed PGS framework, and point to a promising direction for addressing causal confusion and enhancing real-world generalization in autonomous driving.

Masked graph modeling (MGM) is a promising approach for molecular representation learning (MRL). However, extending the success of re-mask decoding from 2D to 3D MGM is non-trivial, primarily due to two conflicting challenges: avoiding 2D structure leakage to the decoder, while still providing sufficient 2D context for reconstructing re-masked atoms. To address these challenges, we propose 3D-GSRD: a 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding. The core innovation of 3D-GSRD lies in its Selective Re-mask Decoding (SRD), which re-masks only 3D-relevant information from encoder representations while preserving the 2D graph structures. This SRD is synergistically integrated with a 3D Relational-Transformer (3D-ReTrans) encoder alongside a structure-independent decoder. We analyze that SRD, combined with the structure-independent decoder, enhances the encoder's role in MRL. Extensive experiments show that 3D-GSRD achieves strong downstream performance, setting a new state-of-the-art on 7 out of 8 targets in the widely used MD17 molecular property prediction benchmark. The code is released at https://github.com/WuChang0124/3D-GSRD.

Recent multimodal image generators such as GPT-4o, Gemini 2.0 Flash, and Gemini 2.5 Pro excel at following complex instructions, editing images and maintaining concept consistency. However, they are still evaluated by disjoint toolkits: text-to-image (T2I) benchmarks that lacks multi-modal conditioning, and customized image generation benchmarks that overlook compositional semantics and common knowledge. We propose **MMIG-Bench**, a comprehensive **M**ulti-**M**odal **I**mage **G**eneration **Bench**mark that unifies these tasks by pairing 4,850 richly annotated text prompts with 1,750 multi-view reference images across 380 subjects, spanning humans, animals, objects, and artistic styles. **MMIG-Bench** is equipped with a three-level evaluation framework: (1) low-level metrics for visual artifacts and identity preservation of objects; (2) novel Aspect Matching Score (AMS): a VQA-based mid-level metric that delivers fine-grained prompt-image alignment and shows strong correlation with human judgments; and (3) high-level metrics for aesthetics and human preference. Using **MMIG-Bench**, we benchmark 17 state-of-the-art models, including Gemini 2.5 Pro, FLUX, DreamBooth, and IP-Adapter, and validate our metrics with 32k human ratings, yielding in-depth insights into architecture and data design.

Existing imitation learning methods decouple perception and action, which overlooks the causal reciprocity between sensory representations and action execution that humans naturally leverage for adaptive behaviors. To bridge this gap, we introduce Action-Guided Diffusion Policy (DP-AG), a unified representation learning that explicitly models a dynamic interplay between perception and action through probabilistic latent dynamics. DP-AG encodes latent observations into a Gaussian posterior via variational inference and evolves them using an action-guided SDE, where the Vector–Jacobian Product (VJP) of the diffusion policy's noise predictions serves as a structured stochastic force driving latent updates. To promote bidirectional learning between perception and action, we introduce a cycle-consistent contrastive loss that organizes the gradient flow of the noise predictor into a coherent perception–action loop, enforcing mutually consistent transitions in both latent updates and action refinements. Theoretically, we derive a variational lower bound for the action-guided SDE, and prove that the contrastive objective enhances continuity in both latent and action trajectories. Empirically, DP-AG significantly outperforms state-of-the-art methods across simulation benchmarks and real-world UR5 manipulation tasks. As a result, our DP-AG offers a promising step toward bridging biological adaptability and artificial policy learning. Code is available on our project website: https://jingwang18.github.io/dp-ag.github.io/.

Despite recent advances in machine learning, many scientific discoveries in chemistry still rely on manually curated datasets extracted from the scientific literature. Automation of information extraction in specialized chemistry domains has the potential to scale up machine learning applications and improve the quality of predictions, enabling data-driven scientific discoveries at a faster pace. In this paper, we present ChemX, a collection of 10 benchmarking datasets across several domains of chemistry providing a reliable basis for evaluating and fine-tuning automated information extraction methods. The datasets encompassing various properties of small molecules and nanomaterials have been manually extracted from peer-reviewed publications and systematically validated by domain experts through a cross-verification procedure allowing for identification and correction of errors at sources. In order to demonstrate the utility of the resulting datasets, we evaluate the extraction performance of the state-of-the-art large language models (LLMs). Moreover, we design our own agentic approach to take full control of the document preprocessing before LLM-based information extraction. Finally, we apply the recently emerged multi-agent systems specialized in chemistry to compare performance against the strong baselines. Our empirical results highlight persistent challenges in chemical information extraction, particularly in handling domain-specific terminology, complex tabular and schematic formats, and context-dependent ambiguities. We discuss the importance of expert data validation, the nuances of the evaluation pipeline, and the prospects of automated information extraction in chemistry. Finally, we provide open documentation including standardized schemas and provenance metadata, as well as the code and other materials to ensure reproducibility. ChemX is poised to advance automatic information extraction in chemistry by challenging the quality and generalization capabilities of existing methods, as well as providing insights into evaluation strategies.

Vision-language models like CLIP have demonstrated remarkable zero-shot capabilities in classification and retrieval. However, these models often struggle with compositional reasoning - the ability to understand the relationships between concepts. A recent benchmark, SugarCrepe++, reveals that previous works on improving compositionality have mainly improved lexical sensitivity but neglected semantic understanding. In addition, downstream retrieval performance often deteriorates, although one would expect that improving compositionality should enhance retrieval. In this work, we introduce CLIC (Compositionally-aware Learning in CLIP), a fine-tuning method based on a novel training technique combining multiple images and their associated captions. CLIC improves compositionality across architectures as well as differently pre-trained CLIP models, both in terms of lexical and semantic understanding, and achieves consistent gains in retrieval performance. This even applies to the recent CLIPS, which achieves SOTA retrieval performance. Nevertheless, the short fine-tuning with CLIC leads to an improvement in retrieval and to the best compositional CLIP model on SugarCrepe++. All our models and code are available at https://clic-compositional-clip.github.io.