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An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming

ICML, pp.11537-11547, (2021)

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Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then generating a 3D structure through optimizing a distance geometry problem. However, the distances p...More

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