New J. Phys. 23 (2021) 113019, https://doi.org/10.1088/1367-2630/ac3261
Prerequisite steps for ML-dynamics with the KRR model
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The training data has already been provided, however you can run HEOM.py to generate trajectories with HEOM method. For that, you need Qutip package https://qutip.org/
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Download MLatom from http://mlatom.com/ and install it following the instructions on this website
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Download the training and test data given in the repository
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Each file from training and test data consists of 4 columns. They respectively are time, state-1 population,
state-2 population and population difference. We are training KRR model for population difference only. -
Prepare your input data files (the ready-made input data files (prepared_input_files.zip) are already provided)
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Prepare your input file for MLatom following mlatom.inp
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We have already provided the ready-made trained models; trained_sym_model (for symmetric case）and trained_asym_model (for asymmetric case)however you can still train ML by running "mlatom mlatom.inp > output"
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using run_ML_dynamaics.bash, you can run ML dynamics