ML_Coupling

This is a machine learning based code for intermolecular coupling study.

To use the code, add 'export PYTHONPATH=path/to/your/directory/ML_Coupling:$PYTHONPATH' in your environment variables.

Name		Name	Last commit message	Last commit date
Latest commit History 102 Commits
.ipynb_checkpoints		.ipynb_checkpoints
ML_Coupling		ML_Coupling
__pycache__		__pycache__
article_model		article_model
data		data
log		log
makeup_test/distort_naphthalene		makeup_test/distort_naphthalene
plot_results		plot_results
plots		plots
test		test
tools		tools
trained_model		trained_model
work		work
2d_33572_homo.png		2d_33572_homo.png
2d_33655_lumo.png		2d_33655_lumo.png
2d_37063_dexter.png		2d_37063_dexter.png
2d_pred_model.png		2d_pred_model.png
2d_pred_model67054.png		2d_pred_model67054.png
2d_pred_model715.png		2d_pred_model715.png
2d_pred_model9098.png		2d_pred_model9098.png
2d_pred_model_log.png		2d_pred_model_log.png
2d_pred_model_scatter.png		2d_pred_model_scatter.png
2d_true.png		2d_true.png
2d_true_dexter.png		2d_true_dexter.png
2d_true_homo.png		2d_true_homo.png
2d_true_lumo.png		2d_true_lumo.png
README.md		README.md
dexter.ipynb		dexter.ipynb
error_model.png		error_model.png
gpr_emsemble.py		gpr_emsemble.py
gpr_mo_coupling.py		gpr_mo_coupling.py
mo_coupling_pretrained.py		mo_coupling_pretrained.py
mo_coupling_scan_ss.ipynb		mo_coupling_scan_ss.ipynb
mo_coupling_scan_ss.py		mo_coupling_scan_ss.py
mo_coupling_trans_rot.ipynb		mo_coupling_trans_rot.ipynb
mo_coupling_trans_rot.py		mo_coupling_trans_rot.py
plot_2d_pretrained.ipynb		plot_2d_pretrained.ipynb
plot_2d_rot_pretrained.ipynb		plot_2d_rot_pretrained.ipynb
sampling.ipynb		sampling.ipynb
sampling.py		sampling.py

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