Research Projects
This page tracks on-going and proposed research projects within the consortium.
Proposed
Re-asses valence term fitting targets |
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Expand / re-design QC training sets and expand test set | @Pavan Behara |
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Granular benchmark metrics |
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Planned
In-progress
GNN Charge Models | @Simon Boothroyd | |
Virtual Sites | @Simon Boothroyd | |
Improper Refits | @Pavan Behara @David Mobley |
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Automated Chemical Perception | @Trevor Gokey @David Mobley |
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Retrain alkane torsion parameters | @Trevor Gokey @Pavan Behara @David Mobley |
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Alternate vdW Potentials | @Daniel Cole @Joshua Horton |
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Bespoke torsions trained to XTB / ANI rather than QC methods | @Daniel Cole @Joshua Horton |
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Full GNN force field | Yuanqing Wang @John Chodera |
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