Molecular geometry prediction using a deep generative graph neural network

31 Mar 2019Elman MansimovOmar MahmoodSeokho KangKyunghyun Cho

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional conformation generation methods minimize hand-designed molecular force field energy functions that are often not well correlated with the true energy function of a molecule observed in nature... (read more)

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