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This page tracks on-going and proposed research projects within the consortium.
Proposed
Feature | Team | Summary |
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Re-asses valence term fitting targets | | Currently employ ‘opt-geo’ and ‘torsion drive’ targets while fitting valence terms Should we fit torsions separately (before / after) fitting other valence terms? Can we fit to energies +? gradients +? hessians of ‘diverse’ (esp. not energy minimized) conformers instead to yield the same / better performance?
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Expand / re-design QC training sets and expand test set | Pavan Behara | Should we move away from focussing on generating QC data using minimum structures, and instead try to generate data at diverse conformers that captures the PE surface away from the minima which is more often what is sampled? Can we replace the current QC method with a surrogate like ANI or XTB? Generate more diverse TD data Current QC test set mostly contains minimum energy structures. We should likely expand to consider other quantities such as QC ESP / EF + dipole moments to inform charge model fitting
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Granular benchmark metrics | | Current QC benchmarks focus on global metrics such as ddE and TFD, but this obscures finer and critical information such as capturing the correct local geometries, e.g. regression in geometry of sulfonamide groups was not flagged by current benchmarks Ideally would expand openff-benchmark to Lorenzo D'Amore has somewhat started on this.
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Planned
In-progress
Feature | Team | Summary |
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GNN Charge Models | Simon Boothroyd | |
Virtual Sites | Simon Boothroyd | |
Improper Refits | Pavan Behara David Mobley | Improper torsions mostly imported from GAFF? force field Likely low hanging fruit to refit improper to (IC?) hessian data Likely a good candidate for WBO interpolation as the degree of conjugation (e.g. around a pyramidal nitrogen) will greatly effect the degree of planarity
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Automated Chemical Perception | Trevor Gokey David Mobley | |
Alternate vdW Potentials | Daniel Cole Joshua Horton | |
Bespoke torsions trained to XTB / ANI rather than QC methods | Daniel Cole Joshua Horton | The currently level of QC theory used in OpenFF refits is slooooow to compute Ideally we’d perform bespoke torsion drives using a QC surrogate like ANI or XTB. Initial results show significant improvement to JACS binding free energy even when training bespoke torsions to XTB.
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