1 code implementation • 17 Oct 2023 • Austin Cheng, Alston Lo, Santiago Miret, Brooks Pate, Alán Aspuru-Guzik
KREED's top-1 predictions identify the correct 3D structure with >98% accuracy on the QM9 and GEOM datasets when provided with substitution coordinates of all heavy atoms with natural isotopic abundance.
1 code implementation • 23 Nov 2022 • Austin Cheng, Andy Cai, Santiago Miret, Gustavo Malkomes, Mariano Phielipp, Alán Aspuru-Guzik
We introduce Group SELFIES, a molecular string representation that leverages group tokens to represent functional groups or entire substructures while maintaining chemical robustness guarantees.
