Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization
通过口袋条件扩散和性质感知优化生成可开发的3D分子
Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen, Frazier N. Baker, David C. Kombo, John L. Kane, Andrew A. Scholte, Yi Li, Matthew J. LaMarche, Luigi I. Iconaru, Hans-Peter Biemann, Mingyi Hong, Xia Ning
机构
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Department of Computer Science, Brock University(布罗克大学计算机科学系)
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School of Electrical Engineering and Computer Science, University of Ottawa(Ottawa 大学电气工程与计算机科学学院)
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Ciena Corporation(Ciena 公司)
Comments11 pages, 2 figures, 6 tables. Author's accepted version. Published in the Industry Track of the 34th ACM Joint European Software Engineering Conference and Symposium on the Foundations of Software Engineering (FSE Companion '26), Montreal, QC, Canada. Code: https://github.com/17YuvrajSehgal/SyntheticLogGeneration
Journal refFSE Companion '26: Companion Proceedings of the 34th ACM Joint European Software Engineering Conference and Symposium on the Foundations of Software Engineering, Montreal, QC, Canada, 2026
机构
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University of Toronto(多伦多大学)
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Vector Institute for Artificial Intelligence(向量人工智能研究所)
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Mechanical & Industrial Engineering, University of Toronto(多伦多大学机械与工业工程系)
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Canadian Institute for Advanced Research (CIFAR)(加拿大高级研究所)