GNN update | Slides will be uploaded Link to recording: https://drive.google.com/file/d/1yCFviqTtkomfB4jXilw2jSxofIQBFQbX/view?usp=drive_link Slide 2 CC – Differnce between “denominator” and “weight”? DM + JW – The GNN_reg models look really good. Basically clearly better than AmberTools. MG – I’d like to check that molecules with like carboxylates and methyl hydrogens (symmetric groups where charges should be identical) are actually identical JW – Is there a way to tease apart whether it’s a problem with (small errors on high-absolute-value charge atoms) versus (charge transfer long distances across molecules)? CC – It seems like including physical properties in the training could make sense
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