NeurIPS 2025 论文列表

A fundamental challenge in organic chemistry is identifying and predicting the sequence of reactions that synthesize a desired target molecule. Due to the combinatorial nature of the chemical search space, single-step reactant prediction—i.e., single-step retrosynthesis—remains difficult, even for state-of-the-art template-free generative methods. These models often struggle to produce an accurate yet diverse set of feasible reactions in a chemically rational manner. In this paper, we propose RETRO SYNFLOW (RSF), a discrete flow-matching framework that formulates single-step retrosynthesis as a Markov bridge between a given product molecule and its corresponding reactants. Unlike prior approaches, RSF introduces a reaction center identification step to extract intermediate structures, or synthons, which serve as a more informative and structured source distribution for the discrete flow model. To further improve the diversity and chemical feasibility of generated samples, RSF incorporates Feynman-Kac (FK) steering with Sequential Monte Carlo (SMC) resampling at inference time. This approach leverages a learned forward-synthesis reward oracle to guide the generation process toward more promising reactant candidates. Empirically, RSF substantially outperforms the previous state-of-the-art methods in top-1 accuracy. In addition, FK-steering significantly improves round-trip accuracy, demonstrating stronger chemical validity and synthetic feasibility, all while maintaining competitive top-k performance. These results establish RSF as a new leading approach for single-step retrosynthesis prediction.

Multimodal learning has gained much success in recent years. However, current multimodal fusion methods adopt the attention mechanism of Transformers to implicitly learn the underlying correlation of multimodal features. As a result, the multimodal model cannot capture the essential features of each modality, making it difficult to comprehend complex structures and correlations of multimodal inputs. This paper introduces a novel Multimodal Attention-based Normalizing Flow (MANGO) approach to developing explicit, interpretable, and tractable multimodal fusion learning. In particular, we propose a new Invertible Cross-Attention (ICA) layer to develop the Normalizing Flow-based Model for multimodal data. To efficiently capture the complex, underlying correlations in multimodal data in our proposed invertible cross-attention layer, we propose three new cross-attention mechanisms: Modality-to-Modality Cross-Attention (MMCA), Inter-Modality Cross-Attention (IMCA), and Learnable Inter-Modality Cross-Attention (LICA). Finally, we introduce a new Multimodal Attention-based Normalizing Flow to enable the scalability of our proposed method to high-dimensional multimodal data. Our experimental results on three different multimodal learning tasks, i.e., semantic segmentation, image-to-image translation, and movie genre classification, have illustrated the state-of-the-art (SoTA) performance of the proposed approach.

We study reinforcement learning in non-stationary communicating MDPs whose transition drift admits a low-rank plus sparse structure. We propose SVUCRL (Structured Variation UCRL) and prove the dynamic-regret bound $ \widetilde{\mathcal O}\bigl( D_{\max}S\sqrt{A T} +D_{\max}\sqrt{(B_r+B_p)K S T} +D_{\max}\,\delta_B\,B_p \bigr). $ where $S$ is the number of states, $A$ the number of actions, $T$ the horizon, $D_{\max}$ the MDP diameter, $B_r$/$B_p$ the total reward/transition variation budgets, and $K SA$ the rank of the structured drift. The first term is the statistical price of learning in stationary problems; the second is the \emph{non-stationarity price}, which scales with $\sqrt{K}$ rather than $\sqrt{SA}$ when drift is low-rank. This matches the $\sqrt{T}$ rate (up to logs) and improves on prior $T^{3/4}$-type guarantees. SVUCRL combines: (i) online low-rank tracking with explicit Frobenius guarantees, (ii) incremental RPCA to separate structured drift from sparse shocks, (iii) adaptive confidence widening via a bias-corrected local-variation estimator, and (iv) factor forecasting with an optimal shrinkage center.

This work addresses the finite-time analysis of nonsmooth nonconvex stochastic optimization under Riemannian manifold constraints. We adapt the notion of Goldstein stationarity to the Riemannian setting as a performance metric for nonsmooth optimization on manifolds. We then propose a Riemannian Online to NonConvex (RO2NC) algorithm, for which we establish the sample complexity of $O(\epsilon^{-3}\delta^{-1})$ in finding ($\delta,\epsilon$)-stationary points. This result is the first-ever finite-time guarantee for fully nonsmooth, nonconvex optimization on manifolds and matches the optimal complexity in the Euclidean setting. When gradient information is unavailable, we develop a zeroth order version of RO2NC algorithm (ZO-RO2NC), for which we establish the same sample complexity. The numerical results support the theory and demonstrate the practical effectiveness of the algorithms.

In pattern classification, efficient uncertainty reasoning plays a critical role, particularly in real-time applications involving noisy data, ambiguous class boundaries, or overlapping categories. Leveraging the advanced computational power of quantum computing, an Adaptive Quantum Circuit for Dempster’s Rule of Combination (AQC-DRC) is proposed to address efficient classification under uncertain environments. The AQC-DRC is developed within the framework of quantum evidence theory (QET) and facilitates decision-making based on quantum basic probability and plausibility levels, which is a generalized Bayesian inference method. The AQC-DRC provides a deterministic computation of DRC, ensuring that quantum fusion outcomes in uncertain pattern classification are exactly aligned with those of the classical method, while simultaneously achieving exponential reductions in the computational complexity of evidence combination and significantly improving fusion efficiency. It is founded that the quantum basic probability amplitude function in QET, as a generalized quantum probability amplitude, can be naturally utilized to express the quantum amplitude encoding. In addition, the quantum basic probability in QET, as a generalized quantum probability, naturally forms a quantum basic probability distribution and can be used to represent quantum measurement outcomes for quantum basic probability level decision-making. Furthermore, the quantum plausibility function in QET also can be naturally used to express the quantum measurement outcomes for quantum plausibility level decision-making. These findings enrich the physical understanding of quantum amplitude encoding and quantum measurement outcomes, offering broad application prospects for representing and processing uncertain knowledge in pattern classification.

Previous studies have compared neural activities in the visual cortex to representations in deep neural networks trained on image classification. Interestingly, while some suggest that their representations are highly similar, others argued the opposite. Here, we propose a new approach to characterize the similarity of the decision strategies of two observers (models or brains) using decision variable correlation (DVC). DVC quantifies the image-by-image correlation between the decoded decisions based on the internal neural representations in a classification task. Thus, it can capture task-relevant information rather than general representational alignment. We evaluate DVC using monkey V4/IT recordings and network models trained on image classification tasks. We find that model–model similarity is comparable to monkey-monkey similarity, whereas model–monkey similarity is consistently lower. Strikingly, DVC decreases with increasing network performance on ImageNet-1k. Adversarial training does not improve model–monkey similarity in task-relevant dimensions assessed using DVC, although it markedly increases the model–model similarity. Similarly, pre-training on larger datasets does not improve model–monkey similarity. These results suggest a divergence between the task-relevant representations in monkey V4/IT and those learned by models trained on image classification tasks.

The ability to actively acquire information is essential for open-world planning under partial observability and incomplete knowledge. However, most existing embodied AI systems either assume a known object category or rely on passive perception strategies that exhaustively gather object and relational information from the environment. Such a strategy becomes insufficient in visually complex open-world settings. For instance, a typical household may contain thousands of novel and uniquely configured objects, most of which are irrelevant to the agent’s current task. Consequently, open-world agents must be capable of actively identifying and prioritizing task-relevant objects to enable efficient and goal-directed knowledge acquisition. In this work, we introduce ActiveVOO, a novel zero-shot framework for open-world embodied planning that emphasizes object-centric active knowledge acquisition. ActiveVOO employs lifted regression to generate compact, first-order subgoal descriptions that identify task-relevant objects, and provides a principled mechanism to quantify the utility of sensing actions based on commonsense priors derived from LLMs and VLMs. We evaluate ActiveVOO on the visual ALFWorld benchmark, where it achieves substantial improvements over existing LLM- and VLM-based planning approaches, notably outperforming VLMs fine-tuned on ALFWorld data. This work establishes a principled foundation for developing embodied agents capable of actively and efficiently acquiring knowledge to plan and act in open-world environments.

Adapter-based training has emerged as a key mechanism for extending the capabilities of powerful foundation image generators, enabling personalized and stylized text-to-image synthesis. These adapters are typically trained to capture a specific target attribute, such as subject identity, using single-image reconstruction objectives. However, because the input image inevitably contains a mixture of visual factors, adapters are prone to entangle the target attribute with incidental ones, such as pose, expression, and lighting. This spurious correlation problem limits generalization and obstructs the model's ability to adhere to the input text prompt. In this work, we uncover a simple yet effective solution: provide the very shortcuts we wish to eliminate during adapter training. In Shortcut-Rerouted Adapter Training, confounding factors are routed through auxiliary modules, such as ControlNet or LoRA, eliminating the incentive for the adapter to internalize them. The auxiliary modules are then removed during inference. When applied to tasks like facial and full-body identity injection, our approach improves generation quality, diversity, and prompt adherence. These results point to a general design principle in the era of large models: when seeking disentangled representations, the most effective path may be to establish shortcuts for what should NOT be learned.

Federated clustering (FC) aims to discover global cluster structures across decentralized clients without sharing raw data, making privacy preservation a fundamental requirement. There are two critical challenges: (1) privacy leakage during collaboration, and (2) robustness degradation due to aggregation of proxy information from non-independent and identically distributed (Non-IID) local data, leading to inaccurate or inconsistent global clustering. Existing solutions typically rely on model-specific local proxies, which are sensitive to data heterogeneity and inherit inductive biases from their centralized counterparts, thus limiting robustness and generality. We propose Omni Federated Clustering (OmniFC), a unified and model-agnostic framework. Leveraging Lagrange coded computing, our method enables clients to share only encoded data, allowing exact reconstruction of the global distance matrix—a fundamental representation of sample relationships—without leaking private information, even under client collusion. This construction is naturally resilient to Non-IID data distributions. This approach decouples FC from model-specific proxies, providing a unified extension mechanism applicable to diverse centralized clustering methods. Theoretical analysis confirms both reconstruction fidelity and privacy guarantees, while comprehensive experiments demonstrate OmniFC's superior robustness, effectiveness, and generality across various benchmarks compared to state-of-the-art methods. Code will be released.

In studies of transferable learning, scaling laws are obtained for various important foundation models to predict their properties and performance at larger scales. Taking language-vision learning as example, we show here how scaling law derivation can also be used for model and dataset comparison, allowing to decide which procedure is to be preferred for pre-training. Full scaling laws based on dense measurements across a wide span of model and samples seen scales are derived for two important language-vision learning procedures, CLIP and MaMMUT, that use either contrastive only or contrastive and captioning text generative loss. For the first time, we use derived scaling laws to compare both models and three open datasets, DataComp-1.4B, Re-LAION-1.4B and DFN-1.4B, while ensuring sufficient prediction accuracy on held out points. From comparison, we obtain evidence for (i) MaMMUT's stronger improvement with scale and better sample efficiency than standard CLIP (ii) DFN-1.4B outperforming other open datasets. To strengthen validity of the comparison, we show scaling laws for various downstream tasks, classification, retrieval, and segmentation, observing consistently the same scaling trends for models and datasets across tasks. We show that comparison can also be performed when deriving scaling laws with a constant learning rate schedule, reducing compute cost. Accurate derivation of scaling laws provides thus means to perform model and dataset comparison on aligned common compute axis across large scale span, avoiding misleading conclusions based on measurements from few isolated single reference scales only. This paves road for guided collective improvement of open foundation models and training datasets, as scaling law based comparisons from various studies executed in common frame can be combined to identify overall better procedures. We release all the pre-trained models with their intermediate checkpoints, including openMaMMUT-L/14, which achieves 80.3% zero-shot ImageNet-1k accuracy, trained on 12.8B samples from DataComp-1.4B. Code for reproducing experiments in the paper and raw experiments data can be found at https://github.com/LAION-AI/scaling-laws-for-comparison.

The application of machine learning (ML) to electroencephalography (EEG) has great potential to advance both neuroscientific research and clinical applications. However, the generalisability and robustness of EEG-based ML models often hinge on the amount and diversity of training data. It is common practice to split EEG recordings into small segments, thereby increasing the number of samples substantially compared to the number of individual recordings or participants. We conceptualise this as a multi-level data generation process and investigate the scaling behaviour of model performance with respect to the overall sample size and the participant diversity through large-scale empirical studies. We then use the same framework to investigate the effectiveness of different ML strategies designed to address limited data problems: data augmentations and self-supervised learning. Our findings show that model performance scaling can be severely constrained by participant distribution shifts and provide actionable guidance for data collection and ML research. The code for our experiments is publicly available online.

Differential Transformer has recently gained significant attention for its impressive empirical performance, often attributed to its ability to perform noise canceled attention. However, precisely how differential attention achieves its empirical benefits remains poorly understood. Moreover, Differential Transformer architecture demands large-scale training from scratch, hindering utilization of open pretrained weights. In this work, we conduct an in-depth investigation of Differential Transformer, uncovering three key factors behind its success: (1) enhanced expressivity via negative attention, (2) reduced redundancy among attention heads, and (3) improved learning dynamics. Based on these findings, we propose DEX, a novel method to efficiently integrate the advantages of differential attention into pretrained language models. By reusing the softmax attention scores and adding a lightweight differential operation on the output value matrix, DEX effectively incorporates the key advantages of differential attention while remaining lightweight in both training and inference. Evaluations confirm that DEX substantially improves the pretrained LLMs across diverse benchmarks, achieving significant performance gains with minimal adaptation data (< 0.01%).

Recently, convolutional filters have been increasingly adopted in sequential recommendation for their ability to capture local sequential patterns. However, most of these models complement convolutional filters with self-attention. This is because convolutional filters alone, generally fixed filters, struggle to capture global interactions necessary for accurate recommendation. We propose \textbf{T}ime-\textbf{V}ariant Convolutional Filters for Sequential \textbf{Rec}ommendation (TV-Rec), a model inspired by graph signal processing, where time-variant graph filters capture position-dependent temporal variations in user sequences. By replacing both fixed kernels and self-attention with time-variant filters, TV-Rec achieves higher expressive power and better captures complex interaction patterns in user behavior. This design not only eliminates the need for self-attention but also reduces computation while accelerating inference. Extensive experiments on six public benchmarks show that TV-Rec outperforms state-of-the-art baselines by an average of 7.49\%.

Central banks around the world play a crucial role in maintaining economic stability. Deciphering policy implications in their communications is essential, especially as misinterpretations can disproportionately impact vulnerable populations. To address this, we introduce the World Central Banks (WCB) dataset, the most comprehensive monetary policy corpus to date, comprising over 380k sentences from 25 central banks across diverse geographic regions, spanning 28 years of historical data. After uniformly sampling 1k sentences per bank (25k total) across all available years, we annotate and review each sentence using dual annotators, disagreement resolutions, and secondary expert reviews. We define three tasks: Stance Detection, Temporal Classification, and Uncertainty Estimation, with each sentence annotated for all three. We benchmark seven Pretrained Language Models (PLMs) and nine Large Language Models (LLMs) (Zero-Shot, Few-Shot, and with annotation guide) on these tasks, running 15,075 benchmarking experiments. We find that a model trained on aggregated data across banks significantly surpasses a model trained on an individual bank's data, confirming the principle *"the whole is greater than the sum of its parts."* Additionally, rigorous human evaluations, error analyses, and predictive tasks validate our framework's economic utility. Our artifacts are accessible through the HuggingFace and GitHub under the CC-BY-NC-SA 4.0 license.

With the rapid advancement of generative models, general-purpose generation has gained increasing attention as a promising approach to unify diverse tasks across modalities within a single system. Despite this progress, existing open-source frameworks often remain fragile and struggle to support complex real-world applications due to the lack of structured workflow planning and execution-level feedback. To address these limitations, we present ComfyMind, a collaborative AI system designed to enable robust and scalable general-purpose generation, built on the ComfyUI platform. ComfyMind introduces two core innovations: Semantic Workflow Interface (SWI) that abstracts low-level node graphs into callable functional modules described in natural language, enabling high-level composition and reducing structural errors; Search Tree Planning mechanism with localized feedback execution, which models generation as a hierarchical decision process and allows adaptive correction at each stage. Together, these components improve the stability and flexibility of complex generative workflows. We evaluate ComfyMind on three public benchmarks: ComfyBench, GenEval, and Reason-Edit, which span generation, editing, and reasoning tasks. Results show that ComfyMind consistently outperforms existing open-source baselines and achieves performance comparable to GPT-Image-1. ComfyMind paves a promising path for the development of open-source general-purpose generative AI systems.

Deep multi-modal clustering (DMC) aims to explore the correlated information from different modalities to improve the clustering performance. Most existing DMCs attempt to investigate the consistency or/and complementarity information by fusing all modalities, but this will lead to the following challenges: 1) Information conflicts between modalities emerge. 2) Information-rich modalities may be weakened. To address the above challenges, we propose a diversity-oriented deep multi-modal clustering (DDMC) method, where the core is dominant modality enhancement instead of multi-modal fusion. Specifically, we select the modality with the highest average silhouette coefficient as the dominant modality, then learn the diversity information between the dominant madality and the remaining ones with diversity learning, and finally enhance the dominant modality for clustering. Extensive experiments show the superiority of the proposed method over several compared DMC methods. To our knowledge, this is the first work to perform multi-modal clustering by enhancing the dominant modality instead of fusion.

We introduce and study the Combinatorial Ski Rental (CSR) problem, which involves multiple items that can be rented or purchased, either individually or in combination. At each time step, a decision-maker must make an irrevocable buy-or-rent decision for items that have not yet been purchased, without knowing the end of the time horizon. We propose a randomized online algorithm, Sorted Optimal Amortized Cost (SOAC), that achieves the optimal competitive ratio. Moreover, SOAC can be extended to address various well-known ski rental variants, including the multi-slope, multi-shop, multi-commodity ski rental and CSR with upgrading problems. Building on the proposed SOAC algorithm, we further develop a learning-augmented algorithm that leverages machine-learned predictions to improve the performance of CSR. This algorithm is capable of recovering or improving upon existing results of learning-augmented algorithms in both the classic ski rental and multi-shop ski rental problems. Experimental results validate our theoretical analysis and demonstrate the advantages of our algorithms over baseline methods for ski rental problems.

In the Lasry--Lions framework, Mean-Field Games (MFGs) model interactions among an infinite number of agents. However, existing algorithms either require strict monotonicity or only guarantee the convergence of averaged iterates, as in Fictitious Play in continuous time. We address this gap with the following theoretical result. First, we prove that the last-iterated policy of a proximal-point (PP) update with KL regularization converges to an MFG equilibrium under non-strict monotonicity. Second, we see that each PP update is equivalent to finding the equilibria of a KL-regularized MFG. We then prove that this equilibrium can be found using mirror descent with an exponential last-iterate convergence rate. Building on these insights, we propose the Approximate Proximal-Point ($\mathtt{APP}$) algorithm, which approximately implements the PP update via a small number of Mirror Descent steps. Numerical experiments on standard benchmarks confirm that the $\mathtt{APP}$ algorithm reliably converges to the unregularized mean-field equilibrium without time-averaging.

Depth completion in dynamic scenes poses significant challenges due to rapid ego-motion and object motion, which can severely degrade the quality of input modalities such as RGB images and LiDAR measurements. Conventional RGB-D sensors often struggle to align precisely and capture reliable depth under such conditions. In contrast, event cameras with their high temporal resolution and sensitivity to motion at the pixel level provide complementary cues that are beneficial in dynamic environments. To this end, we propose EventDC, the first event-driven depth completion framework. It consists of two key components: Event-Modulated Alignment (EMA) and Local Depth Filtering (LDF). Both modules adaptively learn the two fundamental components of convolution operations: offsets and weights conditioned on motion-sensitive event streams. In the encoder, EMA leverages events to modulate the sampling positions of RGB-D features to achieve pixel redistribution for improved alignment and fusion. In the decoder, LDF refines depth estimations around moving objects by learning motion-aware masks from events. Additionally, EventDC incorporates two loss terms to further benefit global alignment and enhance local depth recovery. Moreover, we establish the first benchmark for event-based depth completion comprising one real-world and two synthetic datasets to facilitate future research. Extensive experiments on this benchmark demonstrate the superiority of our EventDC. [Project page](https://yanzq95.github.io/projectpage/EventDC/index.html).