Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study

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.

Drug Discovery Molecular Property Prediction +3