G-SchNet for OE62
收藏Figshare2022-08-03 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/G-SchNet_for_OE62/20146943/2
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资源简介：
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.
提供机构：
Westermayr, Julia
创建时间：
2022-08-03
