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HEroBM: a deep equivariant graph neural network for universal backmapping from coarse-grained to all-atom representations
Molecular simulations have assumed a paramount role in the fields of chemistry, biology, and material sciences, being able to capture the intricate dynamic properties of systems.
Transferring Chemical and Energetic Knowledge Between Molecular Systems with Machine Learning
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine.
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