10 citations · 26 across the 8 of their papers we have counts for
3 papers · 1 filter
OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
Emily Jin, Andrei Cristian Nica, Mikhail Galkin +8
Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called cr…
Stiefel Flow Matching for Moment-Constrained Structure Elucidation
Austin Cheng, Alston Lo, Kin Long Kelvin Lee +2
Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic s…
The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science
Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales +2
We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific…