2024-08-20 AMI/LW Check-in

General updates and discussions

• ConformerRMSDFilter

  • 2 molecules that were completely filtered out, were also filtered by the old filter in a new environment

• NAGL phase 2 lit review

  • https://arxiv.org/abs/2406.14347v1 Potential dataset but uses def2-SVP

  • https://www.nature.com/articles/s41597-022-01390-7 another potential dataset but uses def2-SVP

  • LW: can benchmark our own

    • Put up test dataset for benchmarking? (e.g. 1k molecules from existing ESP benchmark)

  • LW: needs to put up examples ASAP

  • Lit review: GNN architectures?

Rollover items

• Conformer energy project

  • Smaller re-fit still on to-do list