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The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in…

机器学习 · 计算机科学 2023-12-13 Yuxuan Song , Jingjing Gong , Minkai Xu , Ziyao Cao , Yanyan Lan , Stefano Ermon , Hao Zhou , Wei-Ying Ma

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…

生物大分子 · 定量生物学 2024-05-01 Ian Dunn , David Ryan Koes

Generative AI has emerged as a transformative paradigm in engineering design, enabling automated synthesis and reconstruction of complex 3D geometries while preserving feasibility and performance relevance. This paper introduces a…

机器学习 · 计算机科学 2026-01-21 Ashish S. Nair , Sandipp Krishnan Ravi , Itzel Salgado , Changjie Sun , Sayan Ghosh , Liping Wang

Learning robust visuomotor policies that generalize across diverse objects and interaction dynamics remains a central challenge in robotic manipulation. Most existing approaches rely on direct observation-to-action mappings or compress…

机器人学 · 计算机科学 2025-09-24 Sangjun Noh , Dongwoo Nam , Kangmin Kim , Geonhyup Lee , Yeonguk Yu , Raeyoung Kang , Kyoobin Lee

Frequent, high-resolution remote sensing imagery is crucial for agricultural and environmental monitoring. Satellites from the Landsat collection offer detailed imagery at 30m resolution but with lower temporal frequency, whereas missions…

计算机视觉与模式识别 · 计算机科学 2025-02-04 Bharath Irigireddy , Varaprasad Bandaru

Deep generative models have achieved tremendous success in structure-based drug design in recent years, especially for generating 3D ligand molecules that bind to specific protein pocket. Notably, diffusion models have transformed ligand…

机器学习 · 计算机科学 2024-12-03 Daiheng Zhang , Chengyue Gong , Qiang Liu

We present a generative modeling framework for synthesizing physically feasible two-dimensional incompressible flows under arbitrary obstacle geometries and boundary conditions. Whereas existing diffusion-based flow generators either ignore…

流体动力学 · 物理学 2026-02-23 Noah Trupin , Rahul Ghosh , Aadi Jangid

Precise geometric control in image generation is essential for engineering \& product design and creative industries to control 3D object features accurately in image space. Traditional 3D editing approaches are time-consuming and demand…

计算机视觉与模式识别 · 计算机科学 2025-10-28 Phillip Mueller , Talip Uenlue , Sebastian Schmidt , Marcel Kollovieh , Jiajie Fan , Stephan Guennemann , Lars Mikelsons

Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of…

机器学习 · 计算机科学 2025-03-04 Austin Cheng , Alston Lo , Kin Long Kelvin Lee , Santiago Miret , Alán Aspuru-Guzik

In many practical fluid dynamics experiments, measuring variables such as velocity and pressure is possible only at a limited number of sensor locations, \textcolor{black}{for a few two-dimensional planes, or for a small 3D domain in the…

流体动力学 · 物理学 2023-07-14 Ali Girayhan Özbay , Sylvain Laizet

Conditional medical image generation plays an important role in many clinically relevant imaging tasks. However, existing methods still face a fundamental challenge in balancing inference efficiency, patient-specific fidelity, and…

计算机视觉与模式识别 · 计算机科学 2026-04-22 Zirong Li , Siyuan Mei , Weiwen Wu , Andreas Maier , Lina Gölz , Yan Xia

Flow-based generative models are composed of invertible transformations between two random variables of the same dimension. Therefore, flow-based models cannot be adequately trained if the dimension of the data distribution does not match…

计算机视觉与模式识别 · 计算机科学 2020-11-17 Hyeongju Kim , Hyeonseung Lee , Woo Hyun Kang , Joun Yeop Lee , Nam Soo Kim

This paper introduces DynaFlow, a novel framework that embeds a differentiable simulator directly into a flow matching model. By generating trajectories in the action space and mapping them to dynamically feasible state trajectories via the…

机器人学 · 计算机科学 2026-03-17 Sowoo Lee , Dongyun Kang , Jaehyun Park , Hae-Won Park

Deep generative models provide state-of-the-art performance across a wide array of applications, with recent studies showing increasing applicability for science and engineering. Despite a growing corpus of literature focused on the…

机器学习 · 计算机科学 2026-05-14 Jacob K. Christopher , James E. Warner , Ferdinando Fioretto

Motion transfer from the driving to the source portrait remains a key challenge in the portrait animation. Current diffusion-based approaches condition only on the driving motion, which fails to capture source-to-driving correspondences and…

计算机视觉与模式识别 · 计算机科学 2026-03-25 Yating Xu , Yunqi Miao , Evangelos Ververas , Jiankang Deng , Jifei Song

Accurate modeling of fluid dynamics around complex geometries is critical for applications such as aerodynamic optimization and biomedical device design. While advancements in numerical methods and high-performance computing have improved…

机器学习 · 计算机科学 2025-03-24 Ali Rabeh , Adarsh Krishnamurthy , Baskar Ganapathysubramanian

Flow matching (FM) has shown promising results in data-driven planning. However, it inherently lacks formal guarantees for ensuring state and action constraints, whose satisfaction is a fundamental and crucial requirement for the safety and…

A main challenge in mechanical design is to efficiently explore the design space while satisfying engineering constraints. This work explores the use of 3D generative models to explore the design space in the context of vehicle development,…

计算机视觉与模式识别 · 计算机科学 2024-10-28 Hayata Morita , Kohei Shintani , Chenyang Yuan , Frank Permenter

Deep learning models have emerged as a powerful tool for various medical applications. However, their success depends on large, high-quality datasets that are challenging to obtain due to privacy concerns and costly annotation. Generative…

计算机视觉与模式识别 · 计算机科学 2025-03-04 Milad Yazdani , Yasamin Medghalchi , Pooria Ashrafian , Ilker Hacihaliloglu , Dena Shahriari

The reconstruction of unsteady flow fields from limited measurements is a challenging and crucial task for many engineering applications. Machine learning models are gaining popularity for solving this problem due to their ability to learn…

流体动力学 · 物理学 2026-01-09 Marc Amorós-Trepat , Luis Medrano-Navarro , Qiang Liu , Luca Guastoni , Nils Thuerey