NeurIPS 2025 Papers

The demand for multimodal data processing drives the development of information technology. Cross-modal hash retrieval has attracted much attention because it can overcome modal differences and achieve efficient retrieval, and has shown great application potential in many practical scenarios. Existing cross-modal hashing methods have difficulties in fully capturing the semantic information of different modal data, which leads to a significant semantic gap between modalities. Moreover, these methods often ignore the importance differences of channels, and due to the limitation of a single goal, the matching effect between hash codes is also affected to a certain extent, thus facing many challenges. To address these issues, we propose a Dynamic Masking and Auxiliary Hash Learning (AHLR) method for enhanced cross-modal retrieval. By jointly leveraging the dynamic masking and auxiliary hash learning mechanisms, our approach effectively resolves the problems of channel information imbalance and insufficient key information capture, thereby significantly improving the retrieval accuracy. Specifically, we introduce a dynamic masking mechanism that automatically screens and weights the key information in images and texts during the training process, enhancing the accuracy of feature matching. We further construct an auxiliary hash layer to adaptively balance the weights of features across each channel, compensating for the deficiencies of traditional methods in key information capture and channel processing. In addition, we design a contrastive loss function to optimize the generation of hash codes and enhance their discriminative power, further improving the performance of cross-modal retrieval. Comprehensive experimental results on NUS-WIDE, MIRFlickr-25K and MS-COCO benchmark datasets show that the proposed AHLR algorithm outperforms several existing algorithms.

Diffusion models (DMs) have emerged as powerful tools for modeling complex data distributions and generating realistic new samples. Over the years, advanced architectures and sampling methods have been developed to make these models practically usable. However, certain synthesis process decisions still rely on heuristics without a solid theoretical foundation. In our work, we offer a novel analysis of the DM's inference process, introducing a comprehensive frequency response perspective. Specifically, by relying on Gaussianity assumption, we present the inference process as a closed-form spectral transfer function, capturing how the generated signal evolves in response to the initial noise. We demonstrate how the proposed analysis can be leveraged to design a noise schedule that aligns effectively with the characteristics of the data. The spectral perspective also provides insights into the underlying dynamics and sheds light on the relationship between spectral properties and noise schedule structure. Our results lead to scheduling curves that are dependent on the spectral content of the data, offering a theoretical justification for some of the heuristics taken by practitioners.

Structure-based drug design (SBDD), aiming to generate 3D molecules with high binding affinity toward target proteins, is a vital approach in novel drug discovery. Although recent generative models have shown great potential, they suffer from unstable probability dynamics and mismatch between generated molecule size and the protein pockets geometry, resulting in inconsistent quality and off-target effects. We propose PAFlow, a novel target-aware molecular generation model featuring prior interaction guidance and a learnable atom number predictor. PAFlow adopts the efficient flow matching framework to model the generation process and constructs a new form of conditional flow matching for discrete atom types. A protein–ligand interaction predictor is incorporated to guide the vector field toward higher-affinity regions during generation, while an atom number predictor based on protein pocket information is designed to better align generated molecule size with target geometry. Extensive experiments on the CrossDocked2020 benchmark show that PAFlow achieves a new state-of-the-art in binding affinity (up to -8.31 Avg. Vina Score), simultaneously maintains favorable molecular properties.

Classifier-Free Guidance (CFG) is an essential component of text-to-image diffusion models, and understanding and advancing its operational mechanisms remains a central focus of research. Existing approaches stem from divergent theoretical interpretations, thereby limiting the design space and obscuring key design choices. To address this, we propose a unified perspective that reframes conditional guidance as fixed point iterations, seeking to identify a golden path where latents produce consistent outputs under both conditional and unconditional generation. We demonstrate that CFG and its variants constitute a special case of single-step short-interval iteration, which is theoretically proven to exhibit inefficiency. To this end, we introduce Foresight Guidance (FSG), which prioritizes solving longer-interval subproblems in early diffusion stages with increased iterations. Extensive experiments across diverse datasets and model architectures validate the superiority of FSG over state-of-the-art methods in both image quality and computational efficiency. Our work offers novel perspectives for conditional guidance and unlocks the potential of adaptive design.

How should feedback influence recurrent neural network (RNN) learning? One way to address the known limitations of backpropagation through time is to directly adjust neural activities during the learning process. However, it remains unclear how to effectively use feedback to shape RNN dynamics. Here, we introduce error forcing (EF), where the network activity is guided orthogonally toward the zero-error manifold during learning. This method contrasts with alternatives like teaching forcing, which impose stronger constraints on neural activity and thus induce larger feedback influence on circuit dynamics. Furthermore, EF can be understood from a Bayesian perspective as a form of approximate dynamic inference. Empirically, EF consistently outperforms other learning algorithms across several tasks and its benefits persist when additional biological constraints are taken into account. Overall, EF is a powerful temporal credit assignment mechanism and a promising candidate model for learning in biological systems.

Automated bidding to optimize online advertising with various constraints, e.g. ROI constraints and budget constraints, is widely adopted by advertisers. A key challenge lies in designing algorithms for non-truthful mechanisms with ROI constraints. While prior work has addressed truthful auctions or non-truthful auctions with weaker benchmarks, this paper provides a significant improvement: We develop online bidding algorithms for repeated first-price auctions with ROI constraints, benchmarking against the optimal randomized strategy in hindsight. In the full feedback setting, where the maximum competing bid is observed, our algorithm achieves a near-optimal $\tilde O(\sqrt{T})$ regret bound, and in the bandit feedback setting (where the bidder only observes whether the bidder wins each auction), our algorithm attains $\tilde O(T^{3/4})$ regret bound.

Restoring images degraded by adverse weather remains a significant challenge due to the highly non-uniform and spatially heterogeneous nature of weather-induced artifacts, \emph{e.g.}, fine-grained rain streaks versus widespread haze. Accurately estimating the underlying degradation can intuitively provide restoration models with more targeted and effective guidance, enabling adaptive processing strategies. To this end, we propose a Morton-Order Degradation Estimation Mechanism (MODEM) for adverse weather image restoration. Central to MODEM is the Morton-Order 2D-Selective-Scan Module (MOS2D), which integrates Morton-coded spatial ordering with selective state-space models to capture long-range dependencies while preserving local structural coherence. Complementing MOS2D, we introduce a Dual Degradation Estimation Module (DDEM) that disentangles and estimates both global and local degradation priors. These priors dynamically condition the MOS2D modules, facilitating adaptive and context-aware restoration. Extensive experiments and ablation studies demonstrate that MODEM achieves state-of-the-art results across multiple benchmarks and weather types, highlighting its effectiveness in modeling complex degradation dynamics. Our code will be released soon.

With the development of biotechnology, RNA therapies have shown great potential. However, different from proteins, the sequences corresponding to a single RNA three-dimensional structure are more abundant. Most of the existing RNA design methods merely take into account the secondary structure of RNA, or are only capable of generating a limited number of candidate sequences. To address these limitations, we propose a geometric-algebra-enhanced $\textbf{B}$ayesian $\textbf{F}$low $\textbf{N}$etwork for the inverse design of $\textbf{R}$NA, called $\textbf{RBFN}$. RBFN uses a Bayesian Flow Network to model the distribution of nucleotide sequences in RNA, enabling the generation of more reasonable RNA sequences. Meanwhile, considering the more flexible characteristics of RNA conformations, we utilize geometric algebra to enhance the modeling ability of the RNA three-dimensional structure, facilitating a better understanding of RNA structural properties. In addition, due to the scarcity of RNA structures and the limitation that there are only four types of nucleic acids, we propose a new time-step distribution sampling to address the scarcity of RNA structure data and the relatively small number of nucleic acid types. Evaluation on the single-state fixed-backbone re-design benchmark and multi-state fixed-backbone benchmark indicates that RBFN can outperform existing RNA design methods in various RNA design tasks, enabling effective RNA sequence design.

We introduce BikeBench, an engineering design benchmark for evaluating generative models on problems with multiple real-world objectives and constraints. As generative AI's reach continues to grow, evaluating its capability to understand physical laws, human guidelines, and hard constraints grows increasingly important. Engineering product design lies at the intersection of these difficult tasks, providing new challenges for AI capabilities. BikeBench evaluates AI models' capabilities to generate bicycle designs that not only resemble the dataset, but meet specific performance objectives and constraints. To do so, BikeBench quantifies a variety of human-centered and multiphysics performance characteristics, such as aerodynamics, ergonomics, structural mechanics, human-rated usability, and similarity to subjective text or image prompts. Supporting the benchmark are several datasets of simulation results, a dataset of 10,000 human-rated bicycle assessments, and a synthetically generated dataset of 1.6M designs, each with a parametric, CAD/XML, SVG, and PNG representation. BikeBench is uniquely configured to evaluate tabular generative models, large language models (LLMs), design optimization, and hybrid algorithms side-by-side. Our experiments indicate that LLMs and tabular generative models fall short of hybrid GenAI+optimization algorithms in design quality, constraint satisfaction, and similarity scores, suggesting significant room for improvement. We hope that BikeBench, a first-of-its-kind benchmark, will help catalyze progress in generative AI for constrained multi-objective engineering design problems. We provide code, data, an interactive leaderboard, and other resources at https://github.com/Lyleregenwetter/BikeBench.

Recent advances in knowledge distillation have emphasized the importance of decoupling different knowledge components. While existing methods utilize momentum mechanisms to separate task-oriented and distillation gradients, they overlook the inherent conflict between target-class and non-target-class knowledge flows. Furthermore, low-confidence dark knowledge in non-target classes introduces noisy signals that hinder effective knowledge transfer. To address these limitations, we propose DeepKD, a novel training framework that integrates dual-level decoupling with adaptive denoising. First, through theoretical analysis of gradient signal-to-noise ratio (GSNR) characteristics in task-oriented and non-task-oriented knowledge distillation, we design independent momentum updaters for each component to prevent mutual interference. We observe that the optimal momentum coefficients for task-oriented gradient (TOG), target-class gradient (TCG), and non-target-class gradient (NCG) should be positively related to their GSNR. Second, we introduce a dynamic top-k mask (DTM) mechanism that gradually increases K from a small initial value to incorporate more non-target classes as training progresses, following curriculum learning principles. The DTM jointly filters low-confidence logits from both teacher and student models, effectively purifying dark knowledge during early training. Extensive experiments on CIFAR-100, ImageNet, and MS-COCO demonstrate DeepKD's effectiveness.

Designing protein sequences of both high fitness and novelty is a challenging task in data-efficient protein engineering. Exploration beyond wild-type neighborhoods often leads to biologically implausible sequences or relies on surrogate models that lose fidelity in novel regions. Here, we propose ProSpero, an active learning framework in which a frozen pre-trained generative model is guided by a surrogate updated from oracle feedback. By integrating fitness-relevant residue selection with biologically-constrained Sequential Monte Carlo sampling, our approach enables exploration beyond wild-type neighborhoods while preserving biological plausibility. We show that our framework remains effective even when the surrogate is misspecified. ProSpero consistently outperforms or matches existing methods across diverse protein engineering tasks, retrieving sequences of both high fitness and novelty.

We study the selection of agents based on mutual nominations, a theoretical problem with many applications from committee selection to AI alignment. As agents both select and are selected, they may be incentivized to misrepresent their true opinion about the eligibility of others to influence their own chances of selection. Impartial mechanisms circumvent this issue by guaranteeing that the selection of an agent is independent of the nominations cast by that agent. Previous research has established strong bounds on the performance of impartial mechanisms, measured by their ability to approximate the number of nominations for the most highly nominated agents. We study to what extent the performance of impartial mechanisms can be improved if they are given a prediction of a set of agents receiving a maximum number of nominations. Specifically, we provide bounds on the consistency and robustness of such mechanisms, where consistency measures the performance of the mechanisms when the prediction is correct and robustness its performance when the prediction is incorrect. For the general setting where up to $k$ agents are to be selected and agents nominate any number of other agents, we give a mechanism with consistency $1-O\big(\frac{1}{k}\big)$ and robustness $1-\frac{1}{e}-O\big(\frac{1}{k}\big)$. For the special case of selecting a single agent based on a single nomination per agent, we prove that $1$-consistency can be achieved while guaranteeing $\frac{1}{2}$-robustness. A close comparison with previous results shows that (asymptotically) optimal consistency can be achieved with little to no sacrifice in terms of robustness.

Pre-trained language models represented by the Transformer have been proven to possess strong base capabilities, and the representative self-attention mechanism in the Transformer has become a classic in sequence modeling architectures. Different from the work of proposing sequence modeling architecture to improve the efficiency of attention mechanism, this work focuses on the impact of sequence modeling architectures on base capabilities. Specifically, our concern is: How exactly do sequence modeling architectures affect the base capabilities of pre-trained language models? In this work, we first point out that the mixed domain pre-training setting commonly adopted in existing architecture design works fails to adequately reveal the differences in base capabilities among various architectures. To address this, we propose a limited domain pre-training setting with out-of-distribution testing, which successfully uncovers significant differences in base capabilities among architectures at an early stage. Next, we analyze the base capabilities of stateful sequence modeling architectures, and find that they exhibit significant degradation in base capabilities compared to the Transformer. Then, through a series of architecture component analysis, we summarize a key architecture design principle: A sequence modeling architecture need possess full-sequence arbitrary selection capability to avoid degradation in base capabilities. Finally, we empirically validate this principle using an extremely simple Top-1 element selection architecture and further generalize it to a more practical Top-1 chunk selection architecture. Experimental results demonstrate our proposed sequence modeling architecture design principle and suggest that our work can serve as a valuable reference for future architecture improvements and novel designs.

Recent work in Bayesian Experiment Design (BED) has shown the value of using Deep Learning (DL) to obtain highly efficient adaptive experiment designs. In this paper, we argue that a central bottleneck of DL training for BED is belief explosion. Specifically, as an agent progresses deeper into an experiment, the effective number of realisable beliefs grows enormously, placing significant sampling burdens on offline training schemes in an effort to gather experience from all regions of belief space. We argue that choosing an appropriate inductive bias for actor/critic networks is a critical component in mitigating the effects of belief explosion and has so far been overlooked in the BED literature. We show how Graph Neural Networks are particularly well-suited for BED DL training due to their domain permutation equivariance properties, resulting in multiple orders of magnitude improvement to sample efficiency compared to naive parameterizations.

We study stochastic linear bandits with heavy-tailed rewards, where the rewards have a finite $(1+\epsilon)$-absolute central moment bounded by $\upsilon$ for some $\epsilon \in (0,1]$. We improve both upper and lower bounds on the minimax regret compared to prior work. When $\upsilon = \mathcal{O}(1)$, the best prior known regret upper bound is $\tilde{O}(d T^{\frac{1}{1+\epsilon}})$. While a lower with the same scaling has been given, it relies on a construction using $\upsilon = d$, and adapting the construction to the bounded-moment regime with $\upsilon = \mathcal{O}(1)$ yields only a $\Omega(d^{\frac{\epsilon}{1+\epsilon}} T^{\frac{1}{1+\epsilon}})$ lower bound. This matches the known rate for multi-armed bandits and is generally loose for linear bandits, in particular being $\sqrt{d}$ below the optimal rate in the finite-variance case ($\epsilon = 1$). We propose a new elimination-based algorithm guided by experimental design, which achieves regret $\tilde{\mathcal{O}}(d^{\frac{1+3\epsilon}{2(1+\epsilon)}} T^{\frac{1}{1+\epsilon}})$, thus improving the dependence on $d$ for all $\epsilon \in (0,1)$ and recovering a known optimal result for $\epsilon = 1$. We also establish a lower bound of $\Omega(d^{\frac{2\epsilon}{1+\epsilon}} T^{\frac{1}{1+\epsilon}})$, which strictly improves upon the multi-armed bandit rate and highlights the hardness of heavy-tailed linear bandit problems. For finite action sets of size $n$, we derive upper and lower bounds of $\tilde{\mathcal{O}}(\sqrt d (\log n)^{\frac{\epsilon}{1+\epsilon}}T^{\frac{1}{1+\epsilon}})$ and $\tilde\Omega(d^{\frac{\epsilon}{1+\epsilon}}(\log n)^{\frac{\epsilon}{1+\epsilon}} T^{\frac{1}{1+\epsilon}})$, respectively. Finally, we provide action-set-dependent regret upper bounds and show that for some geometries, such as $l_p$-norm balls for $p \le 1 + \epsilon$, we can further reduce the dependence on $d$.

Repeated multi-unit auctions, where a seller allocates multiple identical items over many rounds, are common mechanisms in electricity markets and treasury auctions. We compare the two predominant formats: uniform-price and discriminatory auctions, focusing on the perspective of a single bidder learning to bid against stochastic adversaries. We characterize the learning difficulty in each format, showing that the regret scales similarly for both auction formats under both full-information and bandit feedback, as $\tilde{\Theta} ( \sqrt{T} )$ and $\tilde{\Theta} ( T^{2/3} )$, respectively. However, analysis beyond worst-case regret reveals structural differences: uniform-price auctions may admit faster learning rates, with regret scaling as $\tilde{\Theta} ( \sqrt{T} )$ in settings where discriminatory auctions remain at $\tilde{\Theta} ( T^{2/3} )$. Finally, we provide a specific analysis for auctions in which the other participants are symmetric and have unit-demand, and show that in these instances a similar regret rate separation appears.

Designing adaptive mechanisms to align individual and collective interests remains a central challenge in artificial social intelligence. Existing methods often struggle with modeling heterogeneous agents possessing persistent latent traits (e.g., skills, preferences) and dealing with complex multi-agent system dynamics. These challenges are compounded by the critical need for high sample efficiency due to costly real-world interactions. World Models, by learning to predict environmental dynamics, offer a promising pathway to enhance mechanism design in heterogeneous and complex systems. In this paper, we introduce a novel method named SWM-AP (Social World Model-Augmented Mechanism Design Policy Learning), which learns a social world model hierarchically modeling agents' behavior to enhance mechanism design. Specifically, the social world model infers agents' traits from their interaction trajectories and learns a trait-based model to predict agents' responses to the deployed mechanisms. The mechanism design policy collects extensive training trajectories by interacting with the social world model, while concurrently inferring agents' traits online during real-world interactions to further boost policy learning efficiency. Experiments in diverse settings (tax policy design, team coordination, and facility location) demonstrate that SWM-AP outperforms established model-based and model-free RL baselines in cumulative rewards and sample efficiency.

We propose a novel enhancement to Convolutional Neural Networks (CNNs) by incorporating learnable higher-order convolutions inspired by nonlinear biological visual processing. Our model extends the classical convolution operator using a Volterra-like expansion to capture multiplicative interactions observed in biological vision. Through extensive evaluation on standard benchmarks and synthetic datasets, we demonstrate that our architecture consistently outperforms traditional CNN baselines, achieving optimal performance with 3rd/4th order expansions. Systematic perturbation analysis and Representational Similarity Analysis reveal that different orders of convolution process distinct aspects of visual information, aligning with the statistical properties of natural images. This biologically-inspired approach offers both improved performance and deeper insights into visual information processing.

We study a stochastic principal-agent model. A principal and an agent interact in a stochastic environment, each privy to observations about the state not available to the other. The principal has the power of commitment, both to elicit information from the agent and to signal her own information. The players communicate with each other and then select actions independently. Both players are {\em far-sighted}, aiming to maximize their total payoffs over the entire time horizon. We consider both the computation and learning of the principal's optimal policy. The key challenge lies in enabling {\em history-dependent} policies, which are essential for achieving optimality in this model but difficult to cope with because of the exponential growth of possible histories as the size of the model increases; explicit representation of history-dependent policies is infeasible as a result. To address this challenge, we develop algorithmic techniques based on the concept of {\em inducible value set}. The techniques yield an efficient algorithm that computes an $\epsilon$-approximate optimal policy in time polynomial in $1/\epsilon$. We also present an efficient learning algorithm for an episodic reinforcement learning setting with unknown transition probabilities. The algorithm achieves sublinear regret $\widetilde{\mathcal{O}}(T^{2/3})$ for both players over $T$ episodes.