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General Machine Learning · Probabilistic Methods

Adhithya Saravanan, Rik Knowles, Gavin Kerrigan, Tom Rainforth

Bayesian experimental design (BED) is a principled framework for intelligent data acquisition. However, current approaches do not scale to problems with high–dimensional designs, impeding its uptake. We show that this limitation arises predominantly from the difficulty in specifying a likelihood model that remains accurate throughout the design space, and that without this, standard design optimisation procedures lead to a reward-hacking-like behaviour that exploits deficiencies in the likelihood, producing implausible or unrealistic designs. To overcome this, we introduce DiffBED, an approach based on a novel BED objective that explicitly rewards realistic designs. Realism is captured by a diffusion model, which we guide using information-theoretic experimental design criteria to generate highly informative yet realistic designs. This enables BED at an unprecedented scale: while existing applications of BED have been restricted to design spaces with a handful of dimensions, we show that DiffBED can successfully scale to designing high–resolution images.

Applications · Chemistry and Drug Discovery

Jianwei Zhu, Yu Shi, Ran Bi, Peiran Jin, Chang Liu, Zhe Zhang, Haitao Huang, Zekun Guo, Pipi Hu, Fusong Ju 等

Protein foundation models have advanced rapidly, with most approaches falling into two dominant paradigms. Sequence-based language models (e.g., ESM-2) capture sequence semantics at scale, and a number of recent works incorporate structural signals into sequence encoders. MSA-based predictors (e.g., AlphaFold 2/3) achieve accurate folding by exploiting evolutionary couplings, but their reliance on homologous sequences makes them less reliable in highly mutated or alignment-sparse regimes. We present FlexRibbon, a pretrained protein model that jointly learns from amino acid sequences and three-dimensional structures. Our pretraining strategy combines masked language modeling with diffusion-based denoising, enabling bidirectional sequence-structure learning without requiring MSAs. Trained on both experimentally resolved structures and AlphaFold 2 predictions, FlexRibbon captures global folds as well as flexible conformations critical for biological function. Evaluated across diverse tasks spanning interface design, intermolecular interaction prediction, and protein function prediction, FlexRibbon establishes new state-of-the-art performance on 12 different tasks, with particularly strong gains in mutation-rich settings where MSA-based methods often struggle.

Shaoning Li, Le Zhuo, Yusong Wang, Mingyu Li, Xinheng He, Fandi Wu, Hongsheng Li, Pheng-Ann Heng

Developing effective representations of protein structures is essential for advancing protein science, particularly for protein generative modeling. Current approaches often grapple with the complexities of the $\operatorname{SE}(3)$ manifold, rely on discrete tokenization, or the need for multiple training objectives, all of which can hinder the model optimization and generalization. We introduce ProteinAE, a novel and streamlined protein diffusion autoencoder designed to overcome these challenges by directly mapping protein backbone coordinates from $\operatorname{E}(3)$ into a continuous, compact latent space. ProteinAE employs a non-equivariant Diffusion Transformer with a bottleneck design for efficient compression and is trained end-to-end with a single flow matching objective, substantially simplifying the optimization pipeline. We demonstrate that ProteinAE achieves state-of-the-art reconstruction quality, outperforming existing autoencoders. The resulting latent space serves as a powerful foundation for a latent diffusion model that bypasses the need for explicit equivariance. This enables efficient, high-quality structure generation that is competitive with leading structure-based approaches and significantly outperforms prior latent-based methods. Code is available at https://github.com/OnlyLoveKFC/ProteinAE_v1.

Yixian Xu, Yusong Wang, Shengjie Luo, Kaiyuan Gao, Tianyu He, Di He, Chang Liu

Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that can be converted by a group action as equivalent, hence the target distribution is essentially defined on the quotient space with respect to the group. In this work, we establish a formal framework for diffusion modeling on a general quotient space, and apply it to molecular structure generation which follows the special Euclidean group SE(3) symmetry. The framework reduces the necessity of learning the component corresponding to the group action, hence simplifies learning difficulty over conventional group-equivariant diffusion models, and the sampler guarantees recovering the target distribution, while heuristic alignment strategies lack proper samplers. The arguments are empirically validated on structure generation for small molecules and proteins, indicating that the principled quotient-space diffusion model provides a new framework that outperforms previous symmetry treatments.

Deep Learning · Generative Models and Autoencoders

Yixian Xu, Yusong Wang, Shengjie Luo, Kaiyuan Gao, Tianyu He, Di He, Chang Liu

Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that can be converted by a group action as equivalent, hence the target distribution is essentially defined on the quotient space with respect to the group. In this work, we establish a formal framework for diffusion modeling on a general quotient space, and apply it to molecular structure generation which follows the special Euclidean group SE(3) symmetry. The framework reduces the necessity of learning the component corresponding to the group action, hence simplifies learning difficulty over conventional group-equivariant diffusion models, and the sampler guarantees recovering the target distribution, while heuristic alignment strategies lack proper samplers. The arguments are empirically validated on structure generation for small molecules and proteins, indicating that the principled quotient-space diffusion model provides a new framework that outperforms previous symmetry treatments.

Computer Vision · Image and Video Generation

Jincheng Zhong, Boyuan Jiang, Xin Tao, Pengfei Wan, Kun Gai, Mingsheng Long

Existing denoising generative models rely on solving discretized reverse-time SDEs or ODEs. In this paper, we identify a long-overlooked yet pervasive issue in this family of models: a misalignment between the pre-defined noise level and the actual noise level encoded in intermediate states during sampling. We refer to this misalignment as noise shift. Through empirical analysis, we demonstrate that noise shift is widespread in modern diffusion models and exhibits a systematic bias, leading to sub-optimal generation due to both out-of-distribution generalization and inaccurate denoising updates. To address this problem, we propose Noise Awareness Guidance (NAG), a simple yet effective correction method that explicitly steers sampling trajectories to remain consistent with the pre-defined noise schedule. We further introduce a classifier-free variant of NAG, which jointly trains a noise-conditional and a noise-unconditional model via noise-condition dropout, thereby eliminating the need for external classifiers. Extensive experiments, including ImageNet generation and various supervised fine-tuning tasks, show that NAG consistently mitigates noise shift and substantially improves the generation quality of mainstream diffusion models. Code is publicly available at https://github.com/KlingAIResearch/noise-awareness-guidance.

Applications · Neuroscience, Cognitive Science

Puria Radmard, Paul Bays, Máté Lengyel

Discovering the neural mechanisms underpinning cognition is one of the grand challenges of neuroscience. However, previous approaches for building models of recurrent neural network (RNN) dynamics that explain behaviour required iterative refinement of architectures and/or optimisation objectives, resulting in a piecemeal, and mostly heuristic, human-in-the-loop process. Here, we offer an alternative approach that automates the discovery of viable RNN mechanisms by explicitly training RNNs to reproduce behaviour, including the same characteristic errors and suboptimalities, that humans and animals produce in a cognitive task. Achieving this required two main innovations. First, as the amount of behavioural data that can be collected in experiments is often too limited to train RNNs, we use a non-parametric generative model of behavioural responses to produce surrogate data for training RNNs. Second, to capture all relevant statistical aspects of the data, rather than a limited number of hand-picked low-order moments as in previous moment-matching-based approaches, we developed a novel diffusion model-based approach for training RNNs. To showcase the potential of our approach, we chose a visual working memory task as our test-bed, as behaviour in this task is well known to produce response distributions that are patently multimodal (due to so-called swap errors). The resulting network dynamics correctly predicted previously reported qualitative features of neural data recorded in macaques. Importantly, these results were not possible to obtain with more traditional approaches, i.e., when only a limited set of behavioural signatures (rather than the full richness of behavioural response distributions) were fitted, or when RNNs were trained for task optimality (instead of reproducing behaviour). Our approach also yields novel predictions about the mechanism of swap errors, which can be readily tested in experiments. These results suggest that fitting RNNs to rich patterns of behaviour provides a powerful way to automatically discover the neural network dynamics supporting important cognitive functions.

General Machine Learning · Representation Learning

Junlin Han, Shengbang Tong, David Fan, Yufan Ren, Koustuv Sinha, Philip Torr, Filippos Kokkinos

Large Language Models (LLMs), despite being trained on text alone, surprisingly develop rich visual priors. These priors allow latent visual capabilities to be unlocked for vision tasks with a relatively small amount of multimodal data, and to perform symbolic visual generation tasks without ever having seen an image. Through systematic analysis, we reveal that visual priors—the implicit, emergent knowledge about the visual world acquired during language pre-training—are composed of separable perception and reasoning priors with unique scaling trends and origins. We show that an LLM's latent visual reasoning ability is predominantly developed by pre-training on reasoning-centric data (\eg, code, math, academia) and scales progressively. This reasoning prior acquired from language pre-training is transferable and universally applicable to visual reasoning. In contrast, the perception prior emerges more diffusely from broad corpora, and perception ability is more sensitive to the vision encoder and visual instruction tuning data. In parallel, text describing the visual world proves crucial, though its performance impact saturates rapidly. Leveraging these insights, we propose a data-centric recipe for pre-training vision-aware LLMs and verify it in 1T token scale pre-training. Our findings are grounded in over 100 controlled experiments consuming 500,000 GPU-hours, spanning the full MLLM construction pipeline—from LLM pre-training to visual alignment and supervised multimodal fine-tuning—across five model scales, a wide range of data categories and mixtures, and multiple adaptation setups. Along with our main findings, we also propose and investigate several hypotheses, and introduce a Multi-Level Existence Bench (MLE-Bench) to facilitate future research. Together, this work provides a new way of deliberately cultivating visual priors from language pre-training, paving the way for the next generation of multimodal LLMs. We recommend a visit to our project page (https://junlinhan.github.io/projects/lsbs/) for an interactive reading.

Applications · Language, Speech and Dialog

Tianqiao Liu, Xueyi Li, Hao Wang, Haoxuan Li, Zhichao Chen, Weiqi Luo, Zitao Liu

Recent advances in large language models (LLMs) have attracted significant interest in extending their capabilities to multimodal scenarios, particularly for speech-to-speech (S2S) conversational systems. However, existing multimodal models handling interleaved audio and text rely on autoregressive (AR) methods, overlooking that text depends on target-target relations whereas audio depends mainly on source-target relations. In this work, we propose Text-to-Talk (TtT), a unified audio-text framework that integrates AR text generation with non-autoregressive (NAR) audio diffusion in a single Transformer. By leveraging the any-order AR property of absorbing discrete diffusion, our approach provides a unified training objective for text and audio. To support this hybrid generation paradigm, we design a modality-aware attention mechanism that enforces causal decoding for text while allowing bidirectional modeling within audio spans, and further introduce three training strategies that reduce train-test discrepancies. During inference, TtT employs block-wise diffusion to synthesize audio in parallel while flexibly handling variable-length outputs. Comprehensive experiments on audio question answering (Audio-QA), automatic speech recognition (ASR), automated audio caption (AAC) and S2S benchmarks show that TtT consistently surpasses strong AR and NAR baselines, with additional ablation and training-strategy analyses confirming the contribution of each component.

Leander Girrbach, Stephan Alaniz, Genevieve Smith, trevor darrell, Zeynep Akata

Vision-language models trained on large-scale multimodal datasets show strong demographic biases, but the role of training data in producing these biases remains unclear. A major barrier has been the lack of demographic annotations in web-scale datasets such as LAION-400M. We address this gap by creating person-centric annotations for the full dataset, including over 276 million bounding boxes, perceived gender and race/ethnicity labels, and automatically generated captions. These annotations are produced through validated automatic labeling pipelines combining object detection, multimodal captioning, and finetuned classifiers. Using them, we uncover demographic imbalances and harmful associations, such as the disproportionate linking of men and individuals perceived as Black or Middle Eastern with crime-related and negative content. We also show that 60-70\% of gender bias in CLIP and Stable Diffusion can be linearly explained by direct co-occurrences in the data. Our resources establish the first large-scale empirical link between dataset composition and downstream model bias.

Computer Vision · Everything Else

Agus Gunawan, Samuel Teodoro, Yun Chen, Soo Ye Kim, Jihyong Oh, Munchurl Kim

Recent advancements in diffusion-based text synthesis have demonstrated significant performance in inserting and editing text within images via inpainting. However, despite the potential of text inpainting methods, three key limitations hinder their applicability to broader Text Image Manipulation (TIM) tasks: (i) the inability to remove text, (ii) the lack of control over the style of rendered text, and (iii) a tendency to generate duplicated letters. To address these challenges, we propose OmniText, a training-free generalist capable of performing a wide range of TIM tasks. Specifically, we investigate two key properties of cross- and self-attention mechanisms to enable text removal and to provide control over both text styles and content. Our findings reveal that text removal can be achieved by applying self-attention inversion, which mitigates the model's tendency to focus on surrounding text, thus reducing text hallucinations. Additionally, we redistribute cross-attention, as increasing the probability of certain text tokens reduces text hallucination. For controllable inpainting, we introduce novel loss functions in a latent optimization framework: a cross-attention content loss to improve text rendering accuracy and a self-attention style loss to facilitate style customization. Furthermore, we present OmniText-Bench, a benchmark dataset for evaluating diverse TIM tasks. It includes input images, target text with masks, and style references, covering diverse applications such as text removal, rescaling, repositioning, and insertion and editing with various styles. Our OmniText framework is the first generalist method capable of performing diverse TIM tasks. It achieves state-of-the-art performance across multiple tasks and metrics compared to other text inpainting methods and is comparable with specialist methods.

Computer Vision · Image and Video Generation

Yuxuan Bian, Xin Chen, Zenan Li, Tiancheng Zhi, Shen Sang, Linjie Luo, Qiang Xu

Unified, generalizable semantic control in video generation remains a critical open challenge. Existing methods either introduce artifacts by enforcing inappropriate pixel-wise priors from structure-based controls, or rely on non-generalizable, condition-specific finetuning or task-specific architectures. We introduce Video-As-Prompt (VAP), a new paradigm that reframes this problem as in-context generation. VAP leverages a reference video as a direct semantic prompt, guiding a frozen Video Diffusion Transformer (DiT) via a plug-and-play Mixture-of-Transformers (MoT) expert. This architecture prevents catastrophic forgetting and is guided by a temporally biased position embedding that eliminates spurious mapping priors for robust context retrieval. To power this approach and catalyze future research, we built VAP-Data, the largest dataset for this task with over 100K paired videos across 100 semantic conditions. As a single unified model, VAP sets a new state-of-the-art for open-source methods, achieving a 38.7\% user preference rate that rivals leading condition-specific commercial models. VAP's strong zero-shot generalization and support for various applications mark a significant advance toward general-purpose, controllable video generation.

Computer Vision · Image and Video Generation

Hang Zhou, Xinxin Zuo, Sen Wang, Li Cheng

Despite strong single-turn performance, diffusion-based image compositing often struggles to preserve coherent spatial relations in pairwise or sequential edits, where subsequent insertions may overwrite previously generated content and disrupt physical consistency. We introduce PICS, a self-supervised composition-by-decomposition paradigm that composes objects in parallel while explicitly modeling the compositional interactions among (fully-/partially-)visible objects and background. At its core, an Interaction Transformer employs mask-guided Mixture-of-Experts to route background, exclusive, and overlap regions to dedicated experts, with an adaptive $\alpha$-blending strategy that infers a compatibility-aware fusion of overlapping objects while preserving boundary fidelity. To further enhance robustness to geometric variations, we incorporate geometry-aware augmentations covering both out-of-plane and in-plane pose changes of objects. Our method delivers superior pairwise compositing quality and substantially improved stability, with extensive evaluations across virtual try-on, indoor, and street scene settings showing consistent gains over state-of-the-art baselines. Code and data are available at https://github.com/RyanHangZhou/PICS

Deep Learning · Generative Models and Autoencoders

Jatan Shrestha, Santeri Heiskanen, Kari Hepola, Severi Rissanen, Pekka Jääskeläinen, Joni Pajarinen

Multi-objective optimization (MOO) arises in many real-world applications where trade-offs between competing objectives must be carefully balanced. In the offline setting, where only a static dataset is available, the main challenge is generalizing beyond observed data. We introduce Pareto-Conditioned Diffusion (PCD), a novel framework that formulates offline MOO as a conditional sampling problem. By conditioning directly on desired trade-offs, PCD avoids the need for explicit surrogate models. To effectively explore the Pareto front, PCD employs a reweighting strategy that focuses on high-performing samples and a reference-direction mechanism to guide sampling towards novel, promising regions beyond the training data. Experiments on standard offline MOO benchmarks show that PCD achieves highly competitive performance and, importantly, demonstrates greater consistency across diverse tasks than existing offline MOO approaches.

Deep Learning · Generative Models and Autoencoders

Zekai Zhang, Xiao Li, Xiang Li, Lianghe Shi, Meng Wu, Molei Tao, Qing Qu

Diffusion models excel at generating high-quality, diverse samples, yet they risk memorizing training data when overfit to the training objective. We analyze the distinctions between memorization and generalization in diffusion models through the lens of representation learning. By investigating a two-layer ReLU denoising autoencoder (DAE), we prove that: *(i)* memorization corresponds to the model storing raw training dataset in the learned weights for encoding and decoding, yielding localized, spiky representations; whereas *(ii)* generalization arises when the model captures local data statistics, producing balanced representations. Furthermore, we validate our theoretical findings on real-world unconditional and text-to-image diffusion models, demonstrating that the same representation structures emerge in deep generative models with significant practical implications. Building on these insights, we propose a representation-based method for detecting memorization and a training-free editing technique that allows precise control via representation steering. Together, our results highlight that *learning good representations is central to novel and meaningful generative modelling*. Code is available at https://github.com/la0ka1/diffusion-gen-from-rep.

Social Aspects · Accountability, Transparency and Interpretability

Shuangqi Li, Hieu Le, Jingyi Xu, Mathieu Salzmann

We study gradient-based data attribution, aiming to identify which training examples most influence a given output. Existing methods for this task either treat network parameters uniformly or rely on implicit weighting derived from Hessian approximations, which do not fully model functional heterogeneity of network parameters. To address this, we propose a method to explicitly learn parameter importance weights directly from data, without requiring annotated labels. Our approach improves attribution accuracy across diverse tasks, including image classification, language modeling, and diffusion, and enables fine-grained attribution for concepts like subject and style.

Deep Learning · Generative Models and Autoencoders

Xiang Li, Zebang Shen, Ya-Ping Hsieh, Niao He

Score-based methods, such as diffusion models and Bayesian inverse problems, are often interpreted as learning the data distribution in the low-noise limit ($\sigma \to 0$). In this work, we propose an alternative perspective: their success arises from implicitly learning the data manifold rather than the full distribution. Our claim is based on a novel analysis of scores in the small-$\sigma$ regime that reveals a sharp separation of scales: information about the data manifold is $\Theta(\sigma^{-2})$ stronger than information about the distribution. We argue that this insight suggests a paradigm shift from the less practical goal of distributional learning to the more attainable task of geometric learning, which provably tolerates $O(\sigma^{-2})$ larger errors in score approximation. We illustrate this perspective through three consequences: i) in diffusion models, concentration on data support can be achieved with a score error of $o(\sigma^{-2})$, whereas recovering the specific data distribution requires a much stricter $o(1)$ error; ii) more surprisingly, learning the uniform distribution on the manifold—an especially structured and useful object—is also $O(\sigma^{-2})$ easier; and iii) in Bayesian inverse problems, the maximum entropy prior is $O(\sigma^{-2})$ more robust to score errors than generic priors. Finally, we validate our theoretical findings with preliminary experiments on large-scale models, including Stable Diffusion.

Deep Learning · Generative Models and Autoencoders

Wenrui Bao, Zhiben Chen, Dan Xu, Yuzhang Shang

Autoregressive decoding in large language models (LLMs) requires $\mathcal{O}(n)$ sequential steps for $n$ tokens, fundamentally limiting inference throughput. Recent diffusion-based LLMs (dLLMs) enable parallel token generation through iterative denoising. However, current parallel decoding strategies rely on fixed, input-agnostic heuristics (e.g., confidence thresholds), which fail to adapt to input-specific characteristics, resulting in suboptimal speed-quality trade-offs across diverse NLP tasks. In this work, we explore a more flexible and dynamic approach to parallel decoding. We propose **Learning to Parallel Decode (Learn2PD)**, a framework that trains a lightweight and adaptive filter model to predict, for each token position, whether the current prediction matches the final output. This learned filter approximates an oracle parallel decoding strategy that unmasks tokens only when correctly predicted. Importantly, the filter model is learned in a post-training manner, requiring only a small amount of computation to optimize it (minute-level GPU time). Additionally, we introduce **End-of-Text Prediction (EoTP)** to detect decoding completion at the end of sequence, avoiding redundant decoding of padding tokens. Experiments on the LLaDA benchmark demonstrate that our method achieves up to **22.58×** speedup without any performance drop, and up to **57.51×** when combined with KV-Cache.

Applications · Robotics

Moo Jin Kim, Yihuai Gao, Tsung-Yi Lin, Yen-Chen Lin, Yunhao Ge, Grace Lam, Percy Liang, Shuran Song, Ming-Yu Liu, Chelsea Finn 等

Recent video generation models demonstrate remarkable ability to capture complex physical interactions and scene evolution over time. To leverage their spatiotemporal priors, robotics works have adapted video models for policy learning but introduce complexity by requiring multiple stages of post-training and new architectural components for action generation. In this work, we introduce Cosmos Policy, a simple approach for adapting a large pretrained video model (Cosmos-Predict2) into an effective robot policy through a single stage of post-training on the robot demonstration data collected on the target platform, with no architectural modifications. Cosmos Policy learns to directly generate robot actions encoded as latent frames within the video model's latent diffusion process, harnessing the model's pretrained priors and core learning algorithm to capture complex action distributions. Additionally, Cosmos Policy generates future state images and values (expected cumulative rewards), which are similarly encoded as latent frames, enabling test-time planning of action trajectories with higher likelihood of success. In our evaluations, Cosmos Policy achieves state-of-the-art performance on the LIBERO and RoboCasa simulation benchmarks (98.5\% and 67.1\% average success rates, respectively) and the highest average score in challenging real-world bimanual manipulation tasks, outperforming strong diffusion policies trained from scratch, video model-based policies, and state-of-the-art vision-language-action models fine-tuned on the same robot demonstrations. Furthermore, given policy rollout data, Cosmos Policy can learn from experience to refine its world model and value function and leverage model-based planning to achieve even higher success rates in challenging tasks. We release code, models, and training data at https://research.nvidia.com/labs/dir/cosmos-policy/.

Zhiyu Zhu, Zhibo Jin, Jiayu Zhang, Bartlomiej Sobieski, Przemyslaw Biecek, Fang Chen, Jianlong Zhou

Evaluating the faithfulness of attribution methods remains an open challenge. Standard metrics such as Insertion and Deletion Scores rely on heuristic input perturbations (e.g., zeroing pixels), which often push samples out of the data distribution (OOD). This can distort model behavior and lead to unreliable evaluations. We propose FUD, a novel evaluation framework that reconstructs masked regions using score-based diffusion models to produce in-distribution, semantically coherent inputs. This distribution-aware approach avoids the common pitfalls of existing Attribution Evaluation Methods (AEMs) and yields assessments that more accurately reflect attribution faithfulness. Experiments across models show that FUD produces significantly different—and more reliable—judgments than prior approaches. Our implementation is available at: https://github.com/LMBTough/FUD.