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.
1 code implementation • 13 Dec 2020 • Peter Nekrasov, Jessica Freeze, Victor Batista
Precise physical descriptions of molecules can be obtained by solving the Schrodinger equation; however, these calculations are intractable and even approximations can be cumbersome.