Bespoke Optimization

Owned by Joshua Horton
Last updated: Dec 07, 2020
1 min read

Objective

  • Develop and improve tools for automated bespoke parameterization.

Objectives for 2020:

Team

Project leader:

Team members: @Joshua Horton @Chris Ringrose @Daniel Cole @David Mobley @Jeffrey Wagner @Pavan Behara @Jamshed Anwar (Deactivated)

Problem Space

Problem Space

Scientific questions

  • Can we use optimization trajectory data to improve FF fitting and bespoke fitting?

  • Can we use fragmentation during bespoke fitting to speed up the process and how well do the parameters transfer back to the parent molecule.

  • Can we ML models like ani to speed up the derivation process of bespoke parameters and how compatible is this with our current default QC specification.

  • Can we reuse data in QCArchive to speed up bespoke parameterization?

Possible solutions?

 

Current research topics

Current research topics

Topic owner

Topic

Project Outline

Github

@Joshua Horton

OpenFF Bespoke workflow

 

 

 

 

 

 

Idea bucket

Idea bucket

This is the space to collect scientific questions, ideas, solution proposals, etc for future work in chemical perception space

Idea owner

Idea