2024-11-25 Science team meeting

Project updates

BW

• Past week

  • More benchmarks

    • https://openforcefield.github.io/yammbs-dataset-submission/

  • QCA workers

    • 2x Hessian datasets finished

    • 2x datasets still going

    • lipid-maps-small

  • Organometallics dataset

    • JW gave go-ahead to submit mols that made it through the toolkit. Brainstormed how to handle CIF file

    • Brainstormed ways to bypass the toolkit and get data to QCArchive

  • yammbs/YDS torsions

    • working with MT to get torsion benchmarks running

    • MT question: where should we get a benchmarking TD dataset?

  • Protein fits

• Next week

  • More benchmarks

  • QCA workers

  • Second lipidmaps dataset

  • Organometallics dataset

  • yammbs/YDS torsions

  • Protein fits

Project

updates

AMI

• Past week

  • NAGL2 training optimization set

  • Clean up HPC3

  • Integrate S data fit into Sage 2.3.0 repo

  • Protein fit (Maybe approach 3?)

    • Approach III: training to FF data only

    • Looks like 9 iterations / 3 days or so

      • 0.005 for the opt geo, and 5.0 for TD

• Next week

  • Finish offboarding stuff

  • Hopefully get something done with NAGL2 benchmark set

LW

• Past week:

  • Protein FF fits – looks like ~1 iter/day

    • TDs: 10, OptGeo 0.01

  • Evaluator on Kubernetes

    • Trying to optimize GPU/CPU allocations

  • Interchange validation

    • Liquid boxes

• Next week:

  • protein FF fits

  • Evaluator on Kubernetes