Comments10 pages, 7 figures, 8 tables, submitted to and accepted for presentation at the 2026 IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB) in Athens, Greece
ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table
ElemeNet:跨周期表的多尺度分子机器学习与不确定性量化
Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes Kästner, Heather J. Kulik
机构
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Department of Chemical Engineering, Massachusetts Institute of Technology(麻省理工学院化学工程系)
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Center for Computational Science and Engineering, Massachusetts Institute of Technology(麻省理工学院计算科学与工程中心)
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Institute for Theoretical Chemistry, University of Stuttgart(斯图加特大学理论化学研究所)
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Institute for Artificial Intelligence, University of Stuttgart(斯图加特大学人工智能研究所)
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Department of Chemistry, Massachusetts Institute of Technology(麻省理工学院化学系)