G-SchNet for OE62
Version 2 2022-08-03, 07:58
Version 1 2022-06-24, 16:03
dataset
posted on 2022-08-03, 07:58 authored by Julia WestermayrJulia WestermayrOE62 data set + molecues generated with G-SchNet trained on the OE62 data set.
Minimal tutorial for using the SchNet+H models and the adapted G-SchNet model individually and for creating new molecules with targeted properties.
Includes the code from https://github.com/rhyan10/G-SchNetOE62 and https://github.com/schnarc/SchNarc/ used for this tutorial.
Funding
Deep-learning-enhanced simulation of plasmonic CO2 catalysis
FWF Austrian Science Fund
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