2024-08-27 AMI/LW Check-in

General updates and discussions

• NAGL phase 2 lit review

  • GNN architectures, attention-based model is popular and implemented in dgl-lifesci

• Conformer energy project

  • Getting re-fit going

    • Setting up code to only re-set to MSM values for parameters that will have coverage

    • Anticipating starting fit end of day or tomorrow

    • Comparing regular workflow (opt-geo, tds)

    • PB sent relative energy ordering target

    • CC has pairwise energy target

  • Could consider looking at dataset without S or P, and relaxed priors, to avoid messiness for now

  • Re-benchmarked on training data set

• Performance reviews

• Meeting scheduling

  • move to team meetings for science/project updates

• Youtube video interviews

  • ZB, EH got started themselves