Running summarizing tools on a new article
Check the paper below, then start its synthesis.
G-SchNet for OE62
Julia Westermayr
Figshare
DOI: 10.6084/m9.figshare.20146943 (Computer Science)
License: CC BY
Abstract: OE62 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.
Published on 24 Jun. 2022