Bespoke Optimization


  • Develop and improve tools for automated bespoke parameterization.

Objectives for 2020:


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


Project Outline


@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