Published July 14, 2023 | Version v0.1.1
Software Open

Many-body gradient-domain machine learning (mbGDML)

Creators

Description

Fixed

  • Bayesian optimization for sigma hyperparameter optimization changed how to specify gp_params.
  • Pydantic had API changes that affected qcelemental, so we have to specify pydantic<2.0.0 for now.

Notes

If you use this software, please cite it as below.

Files

keithgroup/mbGDML-v0.1.1.zip

Files (50.3 MB)

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Additional details

Related works

Is supplement to
https://github.com/keithgroup/mbGDML/tree/v0.1.1 (URL)