Transferring Chemical and Energetic Knowledge Between Molecular Systems with Machine Learning

no code implementations • 6 May 2022 • Sajjad Heydari, Stefano Raniolo, Lorenzo Livi, Vittorio Limongelli

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.

BIG-bench Machine Learning Property Prediction +1