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AMARO: Advanced Machine-learning Atomic Representation Omni-force-field

We introduce AMARO (Advanced Machine-learning Atomic Representation Omni-force-field), a novel neural network potential that integrates the O(3)-equivariant message-passing TensorNet architecture with a hydrogen-excluding coarse-graining approach. AMARO demonstrates the feasibility of training coarser NNP, without prior energy terms, to run stable protein dynamics with scalability and generalization capabilities.

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AMARO version 1.0.0

• paper:</br>           AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics. (under review)