Molecular dynamics and machine learning unlock possibilities in beauty design—A perspective

Molecular dynamics and machine learning unlock possibilities in beauty design—A perspective

Computational molecular design—the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches—has been widely applied to create valuable new molecular entities, from small molecule therapeutics to protein biologics. In the small data regime, phys...

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Main Authors: Yuzhi Xu, Haowei Ni, Fanyu Zhao, Qinhui Gao, Ziqing Zhao, Chia-Hua Chang, Yanran Huo, Shiyu Hu, Yike Zhang, Radu Grovu, Hermione He, John Z. H. Zhang, Yuanqing Wang
Format: Article
Language:English
Published: AIP Publishing LLC 2025-01-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/5.0245365
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http://dx.doi.org/10.1063/5.0245365

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