71 citations · 71 across the 2 of their papers we have counts for
2 papers
cs.LG2026
Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
Alston Lo, Luka Mucko, Austin H. Cheng +4
Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models…
cs.LG2022★ 71 cited
Group SELFIES: A Robust Fragment-Based Molecular String Representation
Austin Cheng, Andy Cai, Santiago Miret +3
We introduce Group SELFIES, a molecular string representation that leverages group tokens to represent functional groups or entire substructures while maintaining chemical robustne…