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n-gao / pesnet

Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-free Inference ob Ab-Initio Potential Energy Surface Networks" (ICLR 2023)

Home Page:https://www.cs.cit.tum.de/daml/pesnet/

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