2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability
Nina Gubina, Andrei Dmitrenko, Gleb Vitalevich Solovev, Lyubov Yamshchikova, Oleg Petrov, Ivan Lebedev +4
NeurIPS 2024poster
Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization…