A systematic study of key elements underlying molecular property prediction

Abstract Artificial intelligence (AI) has been widely applied in drug discovery with a major task as molecular property prediction. Despite booming techniques in molecular representation learning, key elements underlying molecular property prediction remain largely unexplored, which impedes further...

書誌詳細
出版年:	Nature Communications
主要な著者:	Jianyuan Deng, Zhibo Yang, Hehe Wang, Iwao Ojima, Dimitris Samaras, Fusheng Wang
フォーマット:	論文
言語:	英語
出版事項:	Nature Portfolio 2023-10-01
オンライン･アクセス:	https://doi.org/10.1038/s41467-023-41948-6

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