Coupled fragment-based generative modeling with stochastic interpolants
Tuan Le, Yanfei Guan, Djork-Arné Clevert, Kristof T. Schütt · Digital Discovery · 2026
Fragment-based generative model using stochastic interpolants for structure-based drug design. Explicit conditional training outperforms inpainting (87% vs. 25%). PLK3 kinase validation confirms diverse fragment generation with key interactions.