2020-10-23 Industry Evaluation Meeting notes

Date

23 Oct 2020

Present proposed approach from Geometry Optimization Benchmarking for Industry Partners to industry partners
Obtain feedback on proposal, including additional desires or gaps

BMS sees really good coverage with OpenFF!
Need to survey the queueing systems in use.
- survey cpu/memory specs of nodes
- want to provide strategies for compute based on the specs of the cluster
- Get range of calculation costs for optimizations for scaling
Energy Minimization with Schrodinger not part of study, but partners will likely run because they have interest and can share with each other.
EHD?
- Gary happy to take this on
- will need to produce the appropriate outputs for downstream consumption
Alberto
- has a set of molecules he would like to contribute to benchmarking; will follow up
Agreement on TorsionDrives out of scope for this initial project.
Torsional differences(?) is this present in the Lim paper?
Need to make sure, no matter whether server persistent or ephemeral, that flat files are produced with results alongside reports.
Provide a bonus path for ANI execution.
Dipole moment-based comparison.
- include electrostatics analysis?
Need a discussion on how we want to approach charged molecules with Gary, others.

David Dotson will create and distribute a survey to assess queueing systems, cpu/memory specs of nodes, etc. partners are planning to deploy to
David Dotson will assemble statistics of optimization costs to help partners plan capacity and timescales for execution
Gary Tresadern will take on providing a pathway for assessment with EHD(?)
David Dotson will work with Gary Tresadern to solicit datasets for submission into public QCArchive
David Dotson will lay out possible software pathways for execution, perhaps prototypes week of 2020.10.26