Beyond accuracy: comprehensive alignment for AI-driven molecular design

AI for Science 2026 Open access

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Authors: Q H Zhang, Xiang Zhuang, Chenyi Zhou, Yihang Zhu, Tong Xu, Tianhao Li, Dianbo Liu, Shengchao Liu, Keyan Ding, Michael Li, Emine Yilmaz, Haofen Wang
+1 more Huajun Chen
DOI: 10.1088/3050-287x/ae5f37
Cited by: 1
References: 58

Abstract

Beyond Accuracy: Comprehensive Alignment for AI-Driven Molecular Design, Zhang, Qiang, Zhuang, Xiang, Zhou, Chenyi, Zhu, Yihang, Xu, Tong, Li, Tianhao, Liu, Dianbo, Liu, Shengchao, Ding, Keyan, Li, Michael, Yilmaz, Emine, Wang, Haofen, Chen, Huajun

Fields of Study & Subjects

Machine Learning in Materials Science Computational Drug Discovery Methods Asymmetric Hydrogenation and Catalysis

Publication details

Journal / source
AI for Science
Publisher
IOP Publishing
Volume
2
Issue
2
Pages
023001–023001
Publication date
14 April 2026
Language
EN