NeurIPS 2025 Papers

Generative models have recently gained attention in recommendation systems by directly predicting item identifiers from user interaction sequences. However, existing methods suffer from significant information loss due to the separation of stages such as quantization and sequence modeling, hindering their ability to achieve the modeling precision and accuracy of sequential dense retrieval techniques. Integrating generative and dense retrieval methods remains a critical challenge. To address this, we introduce the Cascaded Organized Bi-Represented generAtive retrieval (COBRA) framework, which innovatively integrates sparse semantic IDs and dense vectors through a cascading process. Our method alternates between generating these representations by first generating sparse IDs, which serve as conditions to aid in the generation of dense vectors. End-to-end training enables dynamic refinement of dense representations, capturing both semantic insights and collaborative signals from user-item interactions. During inference, COBRA employs a coarse-to-fine strategy, starting with sparse ID generation and refining them into dense vectors via the generative model. We further propose BeamFusion, an innovative approach combining beam search with nearest neighbor scores to enhance inference flexibility and recommendation diversity. Extensive experiments on public datasets and offline tests validate our method's robustness. Online A/B tests on a real-world advertising platform with over 200 million daily users demonstrate substantial improvements in key metrics, highlighting COBRA's practical advantages.

Template-based molecular generation offers a promising avenue for drug design by ensuring generated compounds are synthetically accessible through predefined reaction templates and building blocks. In this work, we tackle three core challenges in template-based GFlowNets: (1) minimizing synthesis cost, (2) scaling to large building block libraries, and (3) effectively utilizing small fragment sets. We propose **Recursive Cost Guidance**, a backward policy framework that employs auxiliary machine learning models to approximate synthesis cost and viability. This guidance steers generation toward low-cost synthesis pathways, significantly enhancing cost-efficiency, molecular diversity, and quality, especially when paired with an **Exploitation Penalty** that balances the trade-off between exploration and exploitation. To enhance performance in smaller building block libraries, we develop a **Dynamic Library** mechanism that reuses intermediate high-reward states to construct full synthesis trees. Our approach establishes state-of-the-art results in template-based molecular generation.

In-context Ranking (ICR) is an emerging paradigm for Information Retrieval (IR), which leverages contextual understanding of LLMs by directly incorporating the task description, candidate documents, and the query into the model's input prompt and tasking the LLM to identify relevant document(s). While it is effective, efficiency is a significant challenge in this paradigm, especially as the candidate list grows due to quadratic/super-linear scaling of attention operation with context length. To this end, this paper first identifies inherent and exploitable structures in the attention of LLMs finetuned for ICR: (1) inter-document block sparsity: attention is dense within each document block but sparse across different documents in the context; and (2) query-document block relevance: the attention scores from certain query tokens to a document block in middle layers strongly correlate with that document's actual relevance. Motivated by these observations, we introduce BlockRank (Blockwise In-context Ranking), a novel method that adapts the attention operation in an LLM by (a) architecturally enforcing the observed inter-document block sparsity, reducing attention complexity from quadratic to linear without loss in performance, and (b) optimizing query-document block relevance for true relevant documents during fine-tuning using an auxiliary contrastive training objective, improving retrieval in attention. Experiments on BEIR, MSMarco and NQ with Mistral-7B demonstrate that BlockRank Mistral matches or outperforms existing SOTA listwise rankers and controlled fine-tuned baseline while being significantly more efficient at inference (4.7x for 100 MSMarco documents in context) and scaling gracefully to long-context shortlists, around 500 documents in-context (approximately 100K context length) within a second, presenting a scalable and effective solution for ICR.

The performance of a deep learning model on a specific task and dataset depends heavily on its neural architecture, motivating considerable efforts to rapidly and accurately identify architectures suited to the target task and dataset. To achieve this, researchers use machine learning models—typically neural architecture encoders—to predict the performance of a neural architecture. Many state-of-the-art encoders aim to capture information flow within a neural architecture, which reflects how information moves through the forward pass and backpropagation, via a specialized model structure. However, due to their complicated structures, these flow-based encoders are significantly slower to process neural architectures compared to simpler encoders, presenting a notable practical challenge. To address this, we propose FGP, a novel pre-training method for neural architecture encoding that trains an encoder to capture the information flow without requiring specialized model structures. FGP trains an encoder to reconstruct a flow surrogate, our proposed representation of the neural architecture's information flow. Our experiments show that FGP boosts encoder performance by up to 106\% in Precision@1\%, compared to the same encoder trained solely with supervised learning.

Aircraft manufacturing is the jewel in the crown of industry, in which generating high-fidelity airfoil geometries with controllable and editable representations remains a fundamental challenge. Existing deep learning methods, which typically rely on predefined parametric representations (e.g., Bézier curves) or discrete point sets, face an inherent trade-off between expressive power and resolution adaptability. To tackle this challenge, we introduce FuncGenFoil, a novel function-space generative model that directly reconstructs airfoil geometries as function curves. Our method inherits the advantages of arbitrary-resolution sampling and smoothness from parametric functions, as well as the strong expressiveness of discrete point-based representations. Empirical evaluations demonstrate that FuncGenFoil improves upon state-of-the-art methods in airfoil generation, achieving a relative 74.4% reduction in label error and a 23.2% increase in diversity on the AF-200K dataset. Our results highlight the advantages of function-space modeling for aerodynamic shape optimization, offering a powerful and flexible framework for high-fidelity airfoil design.

Synthetic data generation in histopathology faces unique challenges: preserving tissue heterogeneity, capturing subtle morphological features, and scaling to unannotated datasets. We present a latent diffusion model that generates realistic heterogeneous histopathology images through a novel dual-conditioning approach combining semantic segmentation maps with tissue-specific visual crops. Unlike existing methods that rely on text prompts or abstract visual embeddings, our approach preserves critical morphological details by directly incorporating raw tissue crops from corresponding semantic regions. For annotated datasets (i.e., Camelyon16, Panda), we extract patches ensuring 20-80% tissue heterogeneity. For unannotated data (i.e., TCGA), we introduce a self-supervised extension that clusters whole-slide images into 100 tissue types using foundation model embeddings, automatically generating pseudo-semantic maps for training. Our method synthesizes high-fidelity images with precise region-wise annotations, achieving superior performance on downstream segmentation tasks. When evaluated on annotated datasets, models trained on our synthetic data show competitive performance to those trained on real data, demonstrating the utility of controlled heterogeneous tissue generation. In quantitative evaluation, prompt‐guided synthesis reduces Fréchet Distance by up to 6× on Camelyon16 (from 430.1 to 72.0) and yields 2–3× lower FD across Panda and TCGA. Downstream DeepLabv3+ models trained solely on synthetic data attain test IoU of 0.71 and 0.95 on Camelyon16 and Panda, within 1–2% of real‐data baselines (0.72 and 0.96). By scaling to 11,765 TCGA whole‐slide images without manual annotations, our framework offers a practical solution for an urgent need for generating diverse, annotated histopathology data, addressing a critical bottleneck in computational pathology.

This paper proposes a novel scene understanding task called Visual Jenga. Drawing inspiration from the game Jenga, the proposed task involves progressively removing objects from a single image until only the background remains. Just as Jenga players must understand structural dependencies to maintain tower stability, our task reveals the intrinsic relationships between scene elements by systematically exploring which objects can be removed while preserving scene coherence in both physical and geometric sense. As a starting point for tackling the Visual Jenga task, we propose a simple, data-driven, training-free approach that is surprisingly effective on a range of real-world images. The principle behind our approach is to utilize the asymmetry in the pairwise relationships between objects within a scene and employ a large inpainting model to generate a set of counterfactuals to quantify the asymmetry.

Langevin dynamics sampling suffers from extremely low generation speed, fundamentally limited by numerous fine-grained iterations to converge to the target distribution. We introduce PID-controlled Langevin Dynamics (PIDLD), a novel sampling acceleration algorithm that reinterprets the sampling process using control-theoretic principles. By treating energy gradients as feedback signals, PIDLD combines historical gradients (the integral term) and gradient trends (the derivative term) to efficiently traverse energy landscapes and adaptively stabilize, thereby significantly reducing the number of iterations required to produce high-quality samples. Our approach requires no additional training, datasets, or prior information, making it immediately integrable with any Langevin-based method. Extensive experiments across image generation and reasoning tasks demonstrate that PIDLD achieves higher quality with fewer steps, making Langevin-based generative models more practical for efficiency-critical applications. The implementation can be found at \href{https://github.com/tsinghua-fib-lab/PIDLD}{https://github.com/tsinghua-fib-lab/PIDLD}.

The steep computational cost of diffusion models at inference hinders their use as fast physics emulators. In the context of image and video generation, this computational drawback has been addressed by generating in the latent space of an autoencoder instead of the pixel space. In this work, we investigate whether a similar strategy can be effectively applied to the emulation of dynamical systems and at what cost. We find that the accuracy of latent-space emulation is surprisingly robust to a wide range of compression rates (up to 1000x). We also show that diffusion-based emulators are consistently more accurate than non-generative counterparts and compensate for uncertainty in their predictions with greater diversity. Finally, we cover practical design choices, spanning from architectures to optimizers, that we found critical to train latent-space emulators.

Diffusion transformers demonstrate significant potential for various generation tasks but are challenged by high computational cost. Recently, feature caching methods have been introduced to improve inference efficiency by storing features at certain timesteps and reusing them at subsequent timesteps. However, their effectiveness is limited as they rely only on choosing between cached features and performing model inference. Motivated by high cosine similarity between features across consecutive timesteps, we propose a cache-based framework that reuses features and selectively adapts them through linear modulation. In our framework, the selection is performed via a modulation gate, and both the gate and modulation parameters are learned. Extensive experiments show that our method achieves similar generation performance to the original sampler while requiring significantly less computation. For example, FLOPs and inference latency are reduced by $2.93\times$ and $2.15\times$ for DiT-XL/2 and by $2.83\times$ and $1.50\times$ for PixArt-$\alpha$, respectively. We find that modulation is effective when applied to as little as 2\% of layers, resulting in negligible computation overhead.

Existing infrared and visible image fusion methods often face the dilemma of balancing modal information. Generative fusion methods reconstruct fused images by learning from data distributions, but their generative capabilities remain limited. Moreover, the lack of interpretability in modal information selection further affects the reliability and consistency of fusion results in complex scenarios. This manuscript revisits the essence of generative image fusion under the inspiration of human cognitive laws and proposes a novel infrared and visible image fusion method, termed HCLFuse. First, HCLFuse investigates the quantification theory of information mapping in unsupervised fusion networks, which leads to the design of a multi-scale mask-regulated variational bottleneck encoder. This encoder applies posterior probability modeling and information decomposition to extract accurate and concise low-level modal information, thereby supporting the generation of high-fidelity structural details. Furthermore, the probabilistic generative capability of the diffusion model is integrated with physical laws, forming a time-varying physical guidance mechanism that adaptively regulates the generation process at different stages, thereby enhancing the ability of the model to perceive the intrinsic structure of data and reducing dependence on data quality. Experimental results show that the proposed method achieves state-of-the-art fusion performance in qualitative and quantitative evaluations across multiple datasets and significantly improves semantic segmentation metrics. This fully demonstrates the advantages of this generative image fusion method, drawing inspiration from human cognition, in enhancing structural consistency and detail quality.

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.

This paper investigates the computational complexity of reinforcement learning within a novel linear function approximation regime, termed partial $q^{\pi}$-realizability. In this framework, the objective is to learn an $\epsilon$-optimal policy with respect to a predefined policy set $\Pi$, under the assumption that all value functions corresponding to policies in $\Pi$ are linearly realizable. This framework adopts assumptions that are weaker than those in the $q^{\pi}$-realizability setting yet stronger than those in the q*-realizability setup. As a result, it provides a more practical model for reinforcement learning scenarios where function approximation naturally arise. We prove that learning an $\epsilon$-optimal policy in this newly defined setting is computationally hard. More specifically, we establish NP-hardness under a parameterized greedy policy set (i.e., argmax) and, further, show that—unless NP = RP—an exponential lower bound (exponential in feature vector dimension) holds when the policy set contains softmax policies, under the Randomized Exponential Time Hypothesis. Our hardness results mirror those obtained in the $q^*$-realizability settings, and suggest that computational difficulty persists even when the policy class $ \Pi $ is expanded beyond the optimal policy, reinforcing the unbreakable nature of the computational hardness result regarding partial $ q^{\pi} $-realizability under two important policy sets. To establish our negative result, our primary technical contribution is a reduction from two complexity problems, $\delta$-Max-3SAT and $\delta$-Max-3SAT($b$), to instances of our problem settings: GLinear-$\kappa$-RL (under the greedy policy set) and SLinear-$\kappa$-RL (under the softmax policy set), respectively. Our findings indicate that positive computational results are generally unattainable in the context of partial $ q^{\pi} $-realizability, in sharp contrast to the $ q^{\pi} $-realizability setting under a generative access model.

Recent generative data augmentation methods conditioned on both image and text prompts struggle to balance between fidelity and diversity, as it is challenging to preserve essential image details while aligning with varied text prompts. This challenge arises because representations in the synthesis process often become entangled with non-essential input image attributes such as environmental contexts, creating conflicts with text prompts intended to modify these elements. To address this, we propose a personalized image generation framework that uses a salient concept-aware image embedding model to reduce the influence of irrelevant visual details during the synthesis process, thereby maintaining intuitive alignment between image and text inputs. By generating images that better preserve class-discriminative features with additional controlled variations, our framework effectively enhances the diversity of training datasets and thereby improves the robustness of downstream models. Our approach demonstrates superior performance across eight fine-grained vision datasets, outperforming state-of-the-art augmentation methods with averaged classification accuracy improvements by 0.73\% and 6.5\% under conventional and long-tail settings, respectively.

Reconstruction-based methods are competitive choices for multivariate time series anomaly detection (MTS AD). However, one challenge these methods may suffer is over generalization, where abnormal inputs are also well reconstructed. In addition, balancing robustness and sensitivity is also important for final performance, as robustness ensures accurate detection in potentially noisy data, while sensitivity enables early detection of subtle anomalies. To address these problems, inspired by idempotent generative network, we take the view from the manifold and propose a novel module named **I**dempotent **G**eneration for **A**nomaly **D**etection (IGAD) which can be flexibly combined with a reconstruction-based method without introducing additional trainable parameters. We modify the manifold to make sure that normal time points can be mapped onto it while tightening it to drop out abnormal time points simultaneously. Regarding the latest findings of AD metrics, we evaluated IGAD on various methods with four real-world datasets, and they achieve visible improvements in VUS-PR than their predecessors, demonstrating the effective potential of IGAD for further improvements in MTS AD tasks. Our instructions on integrating IGAD into customized models and example codes are available at https://github.com/ProEcho1/Idempotent-Generation-for-Anomaly-Detection-IGAD.

Adaptive learning, which requires the in-depth understanding of students' learning processes and rational planning of learning resources, plays a crucial role in intelligent education. However, how to effectively model these two processes and seamlessly integrate them poses significant implementation challenges for adaptive learning. As core learning resources, exercises have the potential to diagnose students' knowledge states during the learning processes and provide personalized learning recommendations to strengthen students' knowledge, thereby serving as a bridge to boost student-oriented adaptive learning. Therefore, we introduce a novel task called Knowledge-aware Exercise Generative Recommendation (KEGR). It aims to dynamically infer students' knowledge states from their past exercise responses and customizably generate new exercises. To achieve KEGR, we propose an adaptive multi-agent cooperation framework, called ExeGen, inspired by the excellent reasoning and generative capabilities of LLM-based AI agents. Specifically, ExeGen coordinates four specialized agents for supervision, knowledge state perception, exercise generation, and quality refinement through an adaptive loop workflow pipeline. More importantly, we devise two enhancement mechanisms in ExeGen: 1) A human-simulated knowledge perception mechanism mimics students' cognitive processes and generates interpretable knowledge state descriptions via demonstration-based In-Context Learning (ICL). In this mechanism, a dual-matching strategy is further designed to retrieve highly relevant demonstrations for reliable ICL reasoning. 2) An exercise generation-adversarial mechanism collaboratively refines exercise generation leveraging a group of quality evaluation expert agents via iterative adversarial feedback. Finally, a comprehensive evaluation protocol is carefully designed to assess ExeGen. Extensive experiments on real-world educational datasets and a practical deployment in college education demonstrate the effectiveness and superiority of ExeGen. The code is available at https://github.com/dsz532/exeGen.

Vector-Quantized Variational Autoencoders (VQVAEs) have enabled strong performance in generative modeling by mapping continuous data to learnable codes. In this work, we identify a surprising yet consistent phenomenon that we term \emph{dimensional collapse}: despite using high-dimensional embeddings, VQVAEs tend to compress their representations into a much smaller subspace, typically only 4 to 10 dimensions. We provide an in-depth analysis of this phenomenon and reveal its relation to model performance and learning dynamics. Interestingly, VQVAEs naturally gravitate toward this low-dimensional regime, and enforcing higher-dimensional usage (e.g., via rank regularization) could lead to degraded performance. To overcome this low-dimensionality limitation, we propose \textbf{Divide-and-Conquer VQ (DCVQ)}, which partitions the latent space into multiple low-dimensional subspaces, each quantized independently. By design, each subspace respects the model’s preference for low dimensionality, while their combination expands the overall capacity. Our results show that DCVQ overcomes the inherent dimensional bottleneck and achieves improved reconstruction quality across image datasets.

Hemodynamics has a substantial influence on normal cardiovascular growth and disease formation, but requires time-consuming simulations to obtain. Deep Learning algorithms to rapidly predict hemodynamics parameters can be very useful, but their development is hindered by the lack of large dataset on anatomic geometries and associated fluid dynamics. This paper presents a new large-scale dataset of intracranial aneurysm (IA) geometries and hemodynamics to support the development of neural operators to solve geometry-dependent flow governing partial differential equations. The dataset includes 14,000 steady-flow cases and 200 pulsatile-flow cases simulated with computational fluid dynamics. All cases are computed using a laminar flow setup with more than 3 million cells. Boundary conditions are defined as a parabolic velocity profile with a realistic waveform over time at the inlet, and geometry-dependent mass flow split ratios at the two downstream outlets. The geometries are generated by a deep generative model trained on a cohort of 109 real IAs located at the middle cerebral artery bifurcation, capturing a wide range of geometric variations in both aneurysm sacs and parent vessels. Simulation results shows substantial influence of geometry on fluid forces and flow patterns. In addition to surface mesh files, the dataset provides volume data of velocity, pressure, and wall shear stresses (WSS). For transient cases, spatial and temporal gradients of velocity and pressure are also included. The dataset is tested with PointNet and graph U-Nets for WSS prediction, which showed relative L2 loss of 4.67\% for normalized WSS pattern.

The meteoric rise of Artificial Intelligence (AI), with its rapidly expanding market capitalization, presents both transformative opportunities and critical challenges. Chief among these is the urgent need for a new, unified paradigm for trustworthy evaluation, as current benchmarks increasingly reveal critical vulnerabilities. Issues like data contamination and selective reporting by model developers fuel hype, while inadequate data quality control can lead to biased evaluations that, even if unintentionally, may favor specific approaches. As a flood of participants enters the AI space, this "Wild West" of assessment makes distinguishing genuine progress from exaggerated claims exceptionally difficult. Such ambiguity blurs scientific signals and erodes public confidence, much as unchecked claims would destabilize financial markets reliant on credible oversight from agencies like Moody's. In high-stakes human examinations (e.g., SAT, GRE), substantial effort is devoted to ensuring fairness and credibility; why settle for less in evaluating AI, especially given its profound societal impact? This position paper argues that a laissez-faire approach is untenable. For true and sustainable AI advancement, we call for a paradigm shift to a unified, live, and quality-controlled benchmarking framework—robust by construction rather than reliant on courtesy or goodwill. Accordingly, we dissect the systemic flaws undermining today’s evaluation ecosystem and distill the essential requirements for next-generation assessments. To concretize this position, we introduce the idea of PeerBench, a community-governed, proctored evaluation blueprint that seeks to improve security and credibility through sealed execution, item banking with rolling renewal, and delayed transparency. PeerBench is presented as a complementary, certificate-grade layer alongside open benchmarks, not a replacement. We discuss trade-offs and limits and call for further research on mechanism design, governance, and reliability guarantees. Our goal is to lay the groundwork for evaluations that restore integrity and deliver genuinely trustworthy measures of AI progress.