2023-10-09 Meeting notes

Timesheets

• LW – Planned frequency/timing – Karmen’s spread ok?

•        Jul23  Aug23 Sep23.   Oct23. Nov23  Dec23  Jan24  Feb24 Total
  Effort 0.3    0.3 0.3.    0.5       0.4    0.4    0.4    0.4    3 (edited) 

  • MW – yes – I spend almost my full time on projects related to grant objectives anyway.

• LW – Last timesheet was ~20% grant admin – anything we can help with there?

  • Grant admin = science meetings, project planning, publications, writing proposals

  • LW will follow up with Karmen on what is actually grant admin

Updates

• LW – How best to keep science updated – notes? Meetings?

  • Set up initial notes page: NIH QM Datasets Research

  • What would be the best meeting to sync-up on – MolSSI?

    • half an hour per month

    • LW will send out a poll

• LW – Ideal frequency of updates – monthly?

  • Yes

Other

• LW – JChodera mentioned ML planning documents in Chodera lab Notion, which was imploding at the time – follow up on that?

  • https://choderalab.notion.site/Differentiable-physical-modeling-6a0d071f31214e2282b08ce3439f0f91

    • Roadmap: https://choderalab.notion.site/Development-Roadmap-and-Objectives-Interoperable-Ecosystem-for-Physical-Modeling-97cf30615e904a439d533d3fe419de76

• MW – QCArchive is blocking work on dataset generation. Who would you recommend as primary contact to understand what OpenFF or OpenFE need

  • Ben Pritchard: QCArchive – for infrastructure updates on using QCArchive directly and planned future changes

  • Jeff Wagner: QCSubmit (infrastructure) – for OpenFF workflows with QCArchive. Nearly done, but future QCA changes planned

  • LW: (science) – LW will set up another meeting with Marcus to discuss datasets

  • Irfan Alibay (science lead at OpenFE)