124 citations · 125 across the 2 of their papers we have counts for
2 papers
q-bio.BM2023★ 1 cited
MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning
Yu Wang, JingJie Zhang, Junru Jin +1
Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular…
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…