Log10 (Max of mean Squared displacements @ 600K - Ų) - log_msd_max_600

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	0.04376	0.1195	0.0314	0.08616	0.98168	0.86228
min	0.0431	0.1085	0.0309	0.0823	0.9809	0.8429
max	0.0445	0.1309	0.0317	0.0909	0.9822	0.891
std	0.000488262	0.00763702	0.000275681	0.00300905	0.000526878	0.0157951

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.04386	0.1193	0.0315	0.08612	0.98158	0.86272
min	0.0431	0.1092	0.0311	0.0833	0.9805	0.8423
max	0.0449	0.1311	0.032	0.0909	0.9824	0.8895
std	0.000615142	0.00777509	0.00034641	0.0027542	0.000643117	0.0157036

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.04008	0.10534	0.0266	0.0727	0.98444	0.89246
min	0.0348	0.0934	0.0231	0.069	0.9812	0.8595
max	0.0441	0.1184	0.0301	0.0781	0.9884	0.9127
std	0.00428084	0.00951264	0.00282984	0.00329059	0.00321907	0.0197307

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.0451	0.1049	0.0292	0.07308	0.97944	0.89366
min	0.035	0.0937	0.0235	0.0695	0.9603	0.8717
max	0.0641	0.1168	0.0407	0.0764	0.9882	0.9109
std	0.0105896	0.00877428	0.00652595	0.00251984	0.0102763	0.0168806

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	-0.685324	0.744798		-0.0684453	-0.795431	50
MODNet	-1.33809	0.893154		-0.218705	-3.15709	10

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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