1 code implementation • 29 Sep 2022 • Yanqiao Zhu, Dingshuo Chen, Yuanqi Du, Yingze Wang, Qiang Liu, Shu Wu
Molecular pretraining, which learns molecular representations over massive unlabeled data, has become a prominent paradigm to solve a variety of tasks in computational chemistry and drug discovery.
no code implementations • 5 Oct 2021 • Jie Li, Oufan Zhang, Yingze Wang, Kunyang Sun, Xingyi Guan, Dorian Bagni, Mojtaba Haghighatlari, Fiona L. Kearns, Conor Parks, Rommie E. Amaro, Teresa Head-Gordon
The viability of a new drug molecule is a time and resource intensive task that makes computer-aided assessments a vital approach to rapid drug discovery.