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Estimating free energy differences quantifies thermodynamic preferences in molecular interactions, which is central to chemistry and drug discovery. Despite fruitful progress, existing methods still face key limitations: classical…

Machine Learning · Computer Science 2026-05-05 Ziyang Yu , Yi He , Wenbing Huang , Wen Yan , Yang Liu

This study presents a generative optimization framework that builds on a fine-tuned diffusion model and reward-directed sampling to generate high-performance engineering designs. The framework adopts a parametric representation of the…

Machine Learning · Computer Science 2025-08-05 Hadi Keramati , Patrick Kirchen , Mohammed Hannan , Rajeev K. Jaiman

Spatial profiling technologies in biology, such as imaging mass cytometry (IMC) and spatial transcriptomics (ST), generate high-dimensional, multi-channel data with strong spatial alignment and complex inter-channel relationships.…

Machine Learning · Computer Science 2025-07-08 Haoran Zhang , Mingyuan Zhou , Wesley Tansey

Computer-Aided Design (CAD) relies on structured and editable geometric representations, yet existing generative methods are constrained by small annotated datasets with explicit design histories or boundary representation (BRep) labels.…

Computer Vision and Pattern Recognition · Computer Science 2026-03-09 Mohammad Sadil Khan , Muhammad Usama , Rolandos Alexandros Potamias , Didier Stricker , Muhammad Zeshan Afzal , Jiankang Deng , Ismail Elezi

Complex physical systems, from supersonic turbulence to the macroscopic structure of the universe, are governed by continuous multiscale dynamics. While modern machine learning architectures excel at mapping the high-dimensional observables…

Machine Learning · Computer Science 2026-05-04 Mengke Zhao , Guang-Xing Li , Duo Xu , Keping Qiu

Computer-Aided Design (CAD) models are defined by their construction history: a parametric recipe that encodes design intent. However, existing large-scale 3D datasets predominantly consist of boundary representations (B-Reps) or meshes,…

Computer Vision and Pattern Recognition · Computer Science 2026-04-28 Mohammadmehdi Ataei , Farzaneh Askari , Kamal Rahimi Malekshan , Pradeep Kumar Jayaraman

As deep generative models proliferate across the AI landscape, industrial practitioners still face critical yet unanswered questions about which deep generative models best suit complex manufacturing design tasks. This work addresses this…

Machine Learning · Computer Science 2025-08-27 Fouad Oubari , Raphael Meunier , Rodrigue Décatoire , Mathilde Mougeot

Geological parameterization enables the representation of geomodels in terms of a relatively small set of variables. Parameterization is therefore very useful in the context of data assimilation and uncertainty quantification. In this…

Computer Vision and Pattern Recognition · Computer Science 2021-03-17 Yimin Liu , Louis J. Durlofsky

Selective state space models (SSMs), such as Mamba, highly excel at capturing long-range dependencies in 1D sequential data, while their applications to 2D vision tasks still face challenges. Current visual SSMs often convert images into 1D…

Computer Vision and Pattern Recognition · Computer Science 2025-02-27 Chaodong Xiao , Minghan Li , Zhengqiang Zhang , Deyu Meng , Lei Zhang

Long document classification presents challenges in capturing both local and global dependencies due to their extensive content and complex structure. Existing methods often struggle with token limits and fail to adequately model…

Computation and Language · Computer Science 2024-10-07 Sudipta Singha Roy , Xindi Wang , Robert E. Mercer , Frank Rudzicz

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Computational Engineering, Finance, and Science · Computer Science 2023-01-10 Fang Wu , Stan Z. Li

Reliable crack detection and segmentation are vital for structural health monitoring, yet the scarcity of well-annotated data constitutes a major challenge. To address this limitation, we propose a novel context-aware generative framework…

Computer Vision and Pattern Recognition · Computer Science 2026-04-24 Nassim Sadallah , Mohand Saïd Allili

Recent years have seen remarkable progress in both multimodal understanding models and image generation models. Despite their respective successes, these two domains have evolved independently, leading to distinct architectural paradigms:…

Computer Vision and Pattern Recognition · Computer Science 2026-01-27 Shanshan Zhao , Xinjie Zhang , Jintao Guo , Jiakui Hu , Lunhao Duan , Minghao Fu , Yong Xien Chng , Guo-Hua Wang , Qing-Guo Chen , Zhao Xu , Weihua Luo , Kaifu Zhang

Generative machine learning models have revolutionized material discovery by capturing complex structure-property relationships, yet extending these approaches to the inverse design of three-dimensional metamaterials remains limited by…

Computational Engineering, Finance, and Science · Computer Science 2026-04-27 Li Zheng , Siddhant Kumar , Dennis M. Kochmann

A data-driven framework is presented, that enables the prediction of quantities, either observations or parameters, given sufficient partial data. The framework is illustrated via a computational model of the deposition of Cu in a Chemical…

Remote sensing spatiotemporal fusion (STF) addresses the fundamental trade-off between temporal and spatial resolution by combining high temporal-low spatial and high spatial-low temporal imagery. This paper presents the first comprehensive…

Computer Vision and Pattern Recognition · Computer Science 2025-07-14 Enzhe Sun , Yongchuan Cui , Peng Liu , Jining Yan

Generative modeling of 3D human bodies have been studied extensively in computer vision. The core is to design a compact latent representation that is both expressive and semantically interpretable, yet existing approaches struggle to…

Computer Vision and Pattern Recognition · Computer Science 2024-12-31 Haorui Ji , Rong Wang , Taojun Lin , Hongdong Li

Achieving consistent and high-fidelity geometry and appearance reconstruction of 3D digital humans from a single RGB image is inherently a challenging task. Existing studies typically resort to decoupled pipelines for geometry estimation…

Computer Vision and Pattern Recognition · Computer Science 2026-01-05 Yingzhi Tang , Qijian Zhang , Junhui Hou

Urban renewal and transformation processes necessitate the preservation of the historical urban fabric, particularly in districts known for their architectural and historical significance. These regions, with their diverse architectural…

Computer Vision and Pattern Recognition · Computer Science 2023-11-21 Zheyuan Kuang , Jiaxin Zhang , Yiying Huang , Yunqin Li

Modern diffusion models, particularly those utilizing a Transformer-based UNet for denoising, rely heavily on self-attention operations to manage complex spatial relationships, thus achieving impressive generation performance. However, this…

Computer Vision and Pattern Recognition · Computer Science 2024-10-18 Songhua Liu , Weihao Yu , Zhenxiong Tan , Xinchao Wang