1 code implementation • 22 May 2024 • Yu Shee, Haote Li, Anton Morgunov, Victor Batista
Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability.
no code implementations • 12 Oct 2023 • Haote Li, Yu Shee, Brandon Allen, Federica Maschietto, Victor Batista
We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design.