Synthesis-aware generative design in trillion-scale chemical spaces for automated drug discovery
Seonghwan Seo, Yulseung Sung, Sang-Yeon Hwang, Mincheol Kang, JoonSeong Lee, Samuele Bordi, Luka Raguž, Jihye Choi, Daniil Melnichenko, Wan Namkung, Sehan Lee, Jaechang Lim, Benedikt M. Wanner, Jung Min Han, Woo Youn Kim
This paper introduces a generative AI framework for drug discovery that efficiently navigates large chemical spaces while ensuring synthetic feasibility and functional success.
bioRxiv · Oct 9, 2026 · PreprintBioinformatics