37 citations · 57 across the 3 of their papers we have counts for
3 papers
cs.LG2022★ 10 cited
ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery
Lanqing Li, Liang Zeng, Ziqi Gao +11
The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD). However, real-world pharmaceutical datasets…
cs.LG2022★ 10 cited
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
Jiahan Liu, Chaochao Yan, Yang Yu +4
Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reac…
physics.chem-ph2021★ 37 cited
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
Chaochao Yan, Peilin Zhao, Chan Lu +2
The main target of retrosynthesis is to recursively decompose desired molecules into available building blocks. Existing template-based retrosynthesis methods follow a template sel…