Assessing Conformation Validity and Rationality of Deep Learning-Generated 3D Molecules
Fan Fan, Bin Xi, Xianghu Meng, Han Wang, Bowen Zhang, Qingbo Xu, Wei Feng, Wenfeng Gao, Xiaoman Wang, Yuji Wang, Hongbo Zhang, Feng Zhou, Zhenming Liu, Wenbiao Zhou, Bo Huang
This paper introduces a two-stage method to evaluate 3D molecule conformations generated by AI, achieving high speed and quantum mechanical accuracy.
Nature Communications · Feb 7, 2026Peer-reviewedBioinformatics