JH – Worked mostly on QCSubmit. Working on speed and compression with TG. JH – Still having convergence problems with ANI. Getting data together to submit to Adrian Roitberg JH – Using XTB at the moment. Has high element/chemistry coverage and speed. Running on JACS torsion fragments. Considering using this as a supported option for bespoke workflow, so currently benchmarking time/performance. JH – Thinking about benchmarking for bespoke workflow. Will generate lots of conformers at high temperature. Then will rank energies before and after fitting torsions. JH – Another option for testing workflow would be to benchmark against existing JACS torsiondrives. However this comparison won’t include ANI. JW – What benchmarking strategies are available? QM minimum comparison, high-temp conformer comparison, phys props for small molecules, host-guest systems. Benchmarking infrastructure Pre-release benchmarking JW – If this can be run in less than ~an hour, we can automate it using GitHub actions. DM – It’d be good for this to be available for manual runs, so that individuals iterating on new FFs can quickly evaluate their changes.
JW – JH, please (re)send the code where you deduplicate redundant SMARTS PB – To confirm, new parameter testing is currently done by manually re-running benchmarking. JA – Are we thinking of having a fixed test set? DM – It will probably be fixed for set periods of time, but may be improved/updated roughly annually so that we can ensure it’s meaningful and not overtrain JA – Can we do cross-validation? JW – Probably not, current fits take about 2 weeks, so CV folds would make FF fits take several months.
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