espaloma
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Finetuning Espaloma guide?
Is there a guide, or any additional information, on fine-tuning Espaloma? (i.e. taking the general model, and then supplementing with some molecule-specific electronic structure calculations, retraining with early stopping or regularisation)
Similarly, is there any documentation on how the main release models are trained? I note in the release notes A manuscript describing the complete fitting process and assessment is forthcoming
- but is there anything to go on while that is in preparation?
I very quickly get lost amongst the QCArchive / QCFractal etc.