Page Comparison

Compute management

• Discuss splitting datasets by molecule size for NRP worker management purposes

Discussion of OpenFF QCA dataset standards

• Github link macro
  link https://github.com/openforcefield/qca-dataset-submission/blob/master/STANDARDS.md

• PR with draft of new Standards:

  Github link macro
  link https://github.com/openforcefield/qca-dataset-submission/pull/395

• Slack discussion/summary: https://openforcefieldgroup.slack.com/archives/CFA4NL63E/p1730445385693869?thread_ts=1729699202.251809&cid=CFA4NL63E

• Finalize discussion of:

  • Filtering out/blacklisting problematic QCAIDs

  • Release vs development datasets

  • Metadata

  • Organizing FF fitting repos on GH