Torsions with pairwise energies | PB | No improvement wrt Sage 2.1.0, possibly due to not including the optgeo target Concordant pair: agreement in the rank (that conformer 3 is lower than conformer 4 in energy), discordant pair disagrees BS – note that with the order loss, this assumes that conformer i in MM is similar to conformer i in QM PB – with the torsion energy targets there’s a restraint of 1 kcal/mol so the geometry shouldn’t relax much AMI – what’s the goal? (General) – getting relative conformer energies right, appropriately penalising large geometry shifts and conformer ranking DLM – how do we change the fitting process to fix the relative energies without hurting other things (RMSD)
BS – LPW suggested augmenting training set with spurious minima LW – not going too well PB – suggests iterative fit along same lines. The other approach is building a new target and a new loss function BW – does FB do the single-point QM data generation of new MM structures, or is the iteration in human time?
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