1 code implementation • 26 Sep 2022 • Jianyuan Deng, Zhibo Yang, Hehe Wang, Iwao Ojima, Dimitris Samaras, Fusheng Wang
Herein, we conduct an extensive evaluation of representative models using various representations on the MoleculeNet datasets, a suite of opioids-related datasets and two additional activity datasets from the literature.
1 code implementation • 9 Jun 2021 • Jianyuan Deng, Zhibo Yang, Iwao Ojima, Dimitris Samaras, Fusheng Wang
Artificial intelligence (AI) has been transforming the practice of drug discovery in the past decade.