2024-11-18 Science team meeting

Project updates

BW

• Past week

  • Wrapping up PRs (yammbs)

  • Monitoring QCA workers

    • Hessian

    • Lipidmaps

    • Lexie’s PRs

  • Benchmarks

    • Parsley

      • Added retry logic to Zenodo, and backups of GH artifacts

  • Protein fits

    • Used Chapin’s env, kicked off a fit but crashed. Rerunning now. Also updating code to modern (e.g. CachedPortalClient). Pushed updates to fork.

• Next week

  • More benchmarks – Sage 2.0 up first

  • QCA workers (expecting Hessian datasets to finish up this week)

  • Split up second lipidmaps dataset

    • Separate PRs into the same directory

    • Considering tagging individual records separately

  • Organometallics dataset

    • Talked about limitations of organometallics in toolkit

  • yammbs PR(s)

  • Protein fits

Project

updates

AMI

• Past week

  • Hessian DS submission

  • Standards document

  • Wrote up NAGL2 error analysis

  • Analysis of diffuse vs non-diffuse functional errors

• Next week

  • NAGL2 training optimization set

  • Clean up HPC3

    • Zenodo or OpenFF Google Drive

  • Integrate S data fit into Sage 2.3.0 repo?

    • Options:

      • Have repo reflect most recent

      • Have different bits of work in different folders

      • Have different branches

  • NAGL2 Benchmark set curation

  • Protein fit (Maybe approach 3?)

    • Approach III: training to FF data only

LW

• Past week:

  • Protein FF tasks – validating AMBER FF

  • Evaluator on NRP – improving GPU compute

  • Debugging Interchange boxes

• Next week:

  • More protein FF tasks

  • Improving Evaluator infrastructure and running POC fit

  • Interchange equilibration times