2024-11-05 QCA dataset submission meeting

Compute management

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

Update dataset tracking

https://github.com/orgs/openforcefield/projects/2/views/1

• Update on in-flight sets by their compute owners

  • LipidMAPS

  • MLPepper

• Remove tracking label from datasets that are done being computed

• Add unmerged dataset PRs to backlog/queued for submission.

Discussion of OpenFF QCA dataset standards

• PR with draft of new Standards:

• 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