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Non-Nested Configuration of MFML and o-MFML

This code repository accompanies the manuscript titled 'Assessing non-nested configurations of multifidelity machine learning for quantum-chemical properties' available at [https://iopscience.iop.org/article/10.1088/2632-2153/ad7f25] and contains the scripts used to generate the various results and plots of therein. The CheMFi dataset was used in this work and can be found at [https://zenodo.org/records/11636903] with a preprint of the data descriptor at [https://arxiv.org/abs/2406.14149] for reference. The scripts included in this repository and their corresponding use are listed below for ready reference.

  • The script RepComp.py compares the different representations for a single fidelity KRR model on excitation energies and ground state energies from CheMFi.
  • Model_MFML.py is the module that was developed in this previous work and contains both both MFML and o-MFML implementations
  • TrueNonnested_Model_MFML.py is the development of MFML and o-MFML with a non-nested configuration of these approaches as documented in the preprint.
  • NestedCheMFiAllLCs.py produces the output corresponding to the nested configurations of MFML and o-MFML.
  • NonNestedCheMFiAllLCs.py produces the output required to test the non-nested configuration of MFML and o-MFML.
  • The jupyter notebook PlottingRoutines.ipynb contains the functions to produce the plots that result from the outputs of the various scripts.