High-throughput screening of thermodynamically stable molecular crystal forms using crystal structure prediction method based on deep graph neural network

Chemical Engineering Science 2026

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Authors: Xinyu Zheng, Haixia Li, Zhanli Han, Zehua Ren, Shiyang Chai, Lei Zhang, Xu Ji

DOI: 10.1016/j.ces.2026.123294

Cited by: 0

References: 68

Fields of Study & Subjects

Crystallography and molecular interactions Machine Learning in Materials Science Computational Drug Discovery Methods

References 68