2 papers
cs.LG2025
Evaluating Molecule Synthesizability via Retrosynthetic Planning and Reaction Prediction
Songtao Liu, Dandan Zhang, Zhengkai Tu +2
A significant challenge in wet lab experiments with current drug design generative models is the trade-off between pharmacological properties and synthesizability. Molecules predic…
cs.AI2025
ASKCOS: an open source software suite for synthesis planning
Zhengkai Tu, Sourabh J. Choure, Mun Hong Fong +16
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planni…