BioinformaticsbioRxivPreprint
Variational graph encoders: a surprisingly effective generalist algorithm for holistic computer-aided drug design
Hilbert Yuen In Lam, Robbe Pincket, Hao Han…·Yuguang Mu
The paper introduces a generalist model for drug design that predicts multiple properties simultaneously, achieving faster virtual screening and drug development with explainability.
DOI 10.1101/2023.01.11.523575