X-MOL: large-scale pre-training for molecular understanding and diverse molecular analysis
Dongyu Xue, Han Zhang, Xiaohan Chen, Dongling Xiao, Yukang Gong, Guohui Chuai, Yu Sun, Hao Tian, Hua Ren Wu, Yukun Li, Qi Liu
X-MOL uses large-scale pre-training on 1.1 billion molecules to improve molecular analysis tasks through fine-tuning, achieving state-of-the-art results in property prediction, reaction analysis, and molecule generation.
中国科学通报:英文版 · Feb 1, 2022Peer-reviewedBioinformatics