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Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance for 3D molecule generation. In this work, we explore the use…

Biomolecules · Quantitative Biology 2024-05-01 Ian Dunn , David Ryan Koes

While methods exist for aligning flow matching models--a popular and effective class of generative models--with human preferences, existing approaches fail to achieve both adaptation efficiency and probabilistically sound prior…

Machine Learning · Computer Science 2026-03-04 Zhen Liu , Tim Z. Xiao , Carles Domingo-Enrich , Weiyang Liu , Dinghuai Zhang

Modeling interactive driving behaviors in complex scenarios remains a fundamental challenge for autonomous driving planning. Learning-based approaches attempt to address this challenge with advanced generative models, removing the…

Learning-based planners are sensitive to the long-tailed distribution of driving data. Common maneuvers dominate datasets, while dangerous or rare scenarios are sparse. This imbalance can bias models toward the frequent cases and degrade…

Robotics · Computer Science 2026-02-18 Lingguang Wang , Ömer Şahin Taş , Marlon Steiner , Christoph Stiller

Traditional discriminative computer vision relies predominantly on static projections, mapping input features to outputs in a single computational step. Although efficient, this paradigm lacks the iterative refinement and robustness…

Computer Vision and Pattern Recognition · Computer Science 2026-03-17 Om Govind Jha , Manoj Bamniya , Ayon Borthakur

The performance of flow matching and diffusion models can be greatly improved at inference time using reward alignment algorithms, yet efficiency remains a major limitation. While several algorithms were proposed, we demonstrate that a…

Machine Learning · Computer Science 2026-02-12 Peter Holderrieth , Uriel Singer , Tommi Jaakkola , Ricky T. Q. Chen , Yaron Lipman , Brian Karrer

Denoising Diffusion Probabilistic Models (DDPMs) have established a new state-of-the-art in generative image synthesis, yet their deployment is hindered by significant computational overhead during inference, often requiring up to 1,000…

Machine Learning · Computer Science 2025-11-25 Srishti Gupta , Yashasvee Taiwade

Flow matching has shown state-of-the-art performance in various generative tasks, ranging from image generation to decision-making, where generation under energy guidance (abbreviated as guidance in the following) is pivotal. However, the…

Machine Learning · Computer Science 2025-05-27 Ruiqi Feng , Chenglei Yu , Wenhao Deng , Peiyan Hu , Tailin Wu

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…

Machine Learning · Computer Science 2024-11-11 Xiaoyang Hou , Tian Zhu , Milong Ren , Dongbo Bu , Xin Gao , Chunming Zhang , Shiwei Sun

The multi-step denoising process in diffusion and Flow Matching models causes major efficiency issues, which motivates research on few-step generation. We present Solution Flow Models (SoFlow), a framework for one-step generation from…

Machine Learning · Computer Science 2026-03-03 Tianze Luo , Haotian Yuan , Zhuang Liu

Conditional flow matching (CFM) stands out as an efficient, simulation-free approach for training flow-based generative models, achieving remarkable performance for data generation. However, CFM is insufficient to ensure accuracy in…

Machine Learning · Computer Science 2026-02-03 Yuhao Huang , Taos Transue , Shih-Hsin Wang , William Feldman , Hong Zhang , Bao Wang

Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approach to efficiently explore the configuration space of…

Materials Science · Physics 2025-11-12 Xiaoshan Luo , Zhenyu Wang , Qingchang Wang , Jian Lv , Lei Wang , Yanchao Wang , Yanming Ma

Recently, the rectified flow (RF) has emerged as the new state-of-the-art among flow-based diffusion models due to its high efficiency advantage in straight path sampling, especially with the amazing images generated by a series of RF…

Computer Vision and Pattern Recognition · Computer Science 2025-06-11 Zhiyuan Ma , Ruixun Liu , Sixian Liu , Jianjun Li , Bowen Zhou

We introduce Flux Matching, a new paradigm for generative modeling that generalizes existing score-based models to a broader family of vector fields that need not be conservative. Rather than requiring the model to equal the data score, the…

Machine Learning · Computer Science 2026-05-11 Peter Pao-Huang , Xiaojie Qiu , Stefano Ermon

Diffusion- and flow-based models have emerged as state-of-the-art generative modeling approaches, but they require many sampling steps. Consistency models can distill these models into efficient one-step generators; however, unlike flow-…

Computer Vision and Pattern Recognition · Computer Science 2025-06-18 Amirmojtaba Sabour , Sanja Fidler , Karsten Kreis

Consistency models imitate the multi-step sampling of score-based diffusion in a single forward pass of a neural network. They can be learned in two ways: consistency distillation and consistency training. The former relies on the true…

Machine Learning · Computer Science 2025-07-03 Thibaut Issenhuth , Sangchul Lee , Ludovic Dos Santos , Jean-Yves Franceschi , Chansoo Kim , Alain Rakotomamonjy

We consider the problem of designing constraint-aware flow matching (FM) models that address the issue of constraint violations commonly observed in vanilla generative models. We consider two scenarios, viz.: (a) when a differentiable…

Machine Learning · Computer Science 2026-05-01 Zhengyan Huan , Jacob Boerma , Li-Ping Liu , Shuchin Aeron

Over the past decade, advances in generative modeling, such as generative adversarial networks, masked autoencoders, and diffusion models, have significantly transformed biological research and discovery, enabling breakthroughs in molecule…

Machine Learning · Computer Science 2026-03-10 Zihao Li , Zhichen Zeng , Xiao Lin , Feihao Fang , Yanru Qu , Zhe Xu , Zhining Liu , Xuying Ning , Tianxin Wei , Ge Liu , Hanghang Tong , Jingrui He

Foundational language models show a remarkable ability to learn new concepts during inference via context data. However, similar work for images lag behind. To address this challenge, we introduce FLoWN, a flow matching model that learns to…

Machine Learning · Computer Science 2025-04-22 Daniel Saragih , Deyu Cao , Tejas Balaji , Ashwin Santhosh

MeanFlow offers a promising framework for one-step generative modeling by directly learning a mean-velocity field, bypassing expensive numerical integration. However, we find that the highly curved generative trajectories of existing models…

Computer Vision and Pattern Recognition · Computer Science 2026-03-31 Xinxi Zhang , Shiwei Tan , Quang Nguyen , Quan Dao , Ligong Han , Xiaoxiao He , Tunyu Zhang , Chengzhi Mao , Dimitris Metaxas , Vladimir Pavlovic