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 compatable compatible is this with our current default QC specification. Can we reuse data in QCArchive to speed up bespoke parameterization?
|