Vibrational entropy @ 305K - meV/atom - S_305

ARFS Top features

ARFS selected descriptors

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Correlation analysis

Distance correlation

Dependency graphs

Feature learnability

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Model performance

5-Fold CV Metrics overview

RF - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.00828	0.0225	0.00618	0.01684	0.99536	0.96522
min	0.0081	0.0197	0.006	0.015	0.9951	0.9574
max	0.0084	0.0242	0.0063	0.0175	0.9955	0.9732
std	9.79796e-05	0.00154532	9.79796e-05	0.000935094	0.000135647	0.00510075

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.0083	0.02272	0.00622	0.01696	0.99532	0.96462
min	0.0082	0.0198	0.0061	0.015	0.9949	0.9595
max	0.0085	0.024	0.0064	0.0178	0.9955	0.9728
std	0.000109545	0.00149853	9.79796e-05	0.00107629	0.000213542	0.0045411

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.00978	0.01452	0.0072	0.01068	0.99328	0.98558
min	0.0073	0.0137	0.0054	0.0102	0.9901	0.9843
max	0.0122	0.0149	0.0088	0.0111	0.9964	0.9867
std	0.00186698	0.000430813	0.00131301	0.000305941	0.002449	0.000874986

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.00932	0.01374	0.00696	0.01022	0.99404	0.98704
min	0.0085	0.0126	0.0063	0.0095	0.9926	0.9856
max	0.0105	0.0144	0.0078	0.0107	0.9951	0.9889
std	0.000770454	0.000611882	0.000560714	0.000435431	0.000987117	0.00137492

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	-0.587611	0.71438		-0.077424	-0.621297	30
MODNet	0.429496	0.33883		0.170506	1.78933	40

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Model Explainer

PFI

SHAP

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Misc

ARFS n-iter convergence checks

MAE/ fold from 10-fold CV

Alternative visual summary of input data for t-test