Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

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• https://pubs.acs.org/doi/10.1021/acs.jctc.3c00710
• training code

MACE gihub code Evaluation of the MACE force field architecture: From medicinal chemistry to materials science, JCP 2023 MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields, arXiv 2023

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related paper referred in the original paper:

https://www.nature.com/articles/s41467-020-16201-z https://github.com/NREL/alfabet