124 citations · 127 across the 2 of their papers we have counts for
2 papers
cs.LG2022★ 3 cited
Multi-view deep learning based molecule design and structural optimization accelerates the SARS-CoV-2 inhibitor discovery
Chao Pang, Yu Wang, Yi Jiang +3
In this work, we propose MEDICO, a Multi-viEw Deep generative model for molecule generation, structural optimization, and the SARS-CoV-2 Inhibitor disCOvery. To the best of our kno…
cs.LG2022★ 124 cited
MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planning
Yu Wang, Chao Pang, Yuzhe Wang +5
Leveraging artificial intelligence for automatic retrosynthesis speeds up organic pathway planning in digital laboratories. However, existing deep learning approaches are unexplain…