Looking forward to comparisons, experiences, and pointers to similar tools. #ComputationalChemistry #Enzymology #QMMM #MachineLearning #MolecularSimulation #MLforScience #ReactionMechanisms #DrugDiscovery #HPC #ChemRxiv 🧵 12/12

This paper is the result of an international, interdisciplinary collaboration, including two members of our cluster, @bernhard and @jakhmack. A fantastic example of how machine learning accelerates scientific discovery! #MLforScience 2/2