2023-11-28 Protein-ligand benchmarks meeting notes

Participants

Goals

• RG : edge weight outputs in cinnabar - update and challenges

• DD : propose alchemiscale dev working group holiday for December: next meeting 1/9

• DD : development strategy through end of 2023

  • focus is on MVP Folding@Home support via alchemiscale-fah

  • secondary objective is 0.3.0 release: new features, optimizations, targeted refactors

  • Kenney and Dotson working toward these objectives during December

• DD : development strategy through 2024

  • enabling the “living networks” usage pattern, in which networks are “grown” iteratively over time to take advantage of greater statistical power of ever larger networks for free energy estimates

  • automated Strategy execution for automatic, optimal compute allocation

  • anything else?

    • MH : admin interface points?

    • JC : fair-share scheduling to allow opening up use of resources to other users

      • don’t want projects using a shared resource to dominate

• alchemiscale development : sprint ended 11/27; next sprint 11/29 - 12/11

  • architecture overview : https://drive.google.com/file/d/1ZA-zuqrhKSlYBEiAIqxwNaHXvgJdlOkT/view?usp=share_link

  • coordination board : alchemiscale : Phase 3 - Folding@Home, new features, optimizations, targeted refactors

    • call for volunteers for available issues

  • alchemiscale 0.3.0 milestone:

  • alchemiscale-fah: 0.1.0 milestone

  • updates on In Review, In Progress, and Available cards

• IP : protein-ligand benchmarks working group update

• IP : perses-openfe interface developments update

  • Project board https://github.com/orgs/choderalab/projects/5/views/1

Discussion topics

Action items

• Mike Henry add user story about what an admin dashboard could look like
• John Chodera write user story about what fair share looks like

Decisions