Augmenting Chemical Databases for Atomistic Machine Learning by Sampling Conformational Space.

Wed, 01 Jan 2025 00:00:00 +0100

Luis Itza Vazquez-Salazar , Markus Meuwly :
Augmenting Chemical Databases for Atomistic Machine Learning by Sampling Conformational Space. J. Chem. Inf. Model. 65(16): 8563-8578 (2025)