1 code implementation • NeurIPS 2023 • Pedro O. Pinheiro, Joshua Rackers, Joseph Kleinhenz, Michael Maser, Omar Mahmood, Andrew Martin Watkins, Stephen Ra, Vishnu Sresht, Saeed Saremi
We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids.
no code implementations • NeurIPS Workshop AI4Scien 2021 • Kexin Huang, Vishnu Sresht, Brajesh Rai, Mykola Bordyuh
Machine learning models have recently shown promise in predicting molecular quantum chemical properties.
no code implementations • 21 Dec 2019 • Farhan Damani, Vishnu Sresht, Stephen Ra
We call this method Black Box Recursive Translation (BBRT), a new inference method for molecular property optimization.
Ranked #1 on Molecular Graph Generation on ZINC (QED Top-3 metric)