Log10 (Mean of mean squared displacements @ 300K - Ų) - log_msd_mean_300

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	0.03438	0.09482	0.02526	0.0691	0.98694	0.89996
min	0.0336	0.0917	0.0249	0.0673	0.9863	0.8883
max	0.0351	0.0976	0.0256	0.0707	0.9876	0.9102
std	0.00059127	0.00243097	0.000272764	0.00128374	0.000504381	0.00750029

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.03398	0.09252	0.02486	0.06722	0.98724	0.90478
min	0.0335	0.0893	0.0246	0.0644	0.9867	0.8963
max	0.0345	0.0948	0.0252	0.0694	0.9877	0.9116
std	0.000386782	0.00189462	0.000215407	0.00208461	0.000349857	0.00535813

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.03542	0.0714	0.02422	0.05082	0.9858	0.943
min	0.0268	0.0635	0.0182	0.0481	0.9791	0.9256
max	0.0438	0.0808	0.0299	0.0547	0.9921	0.9527
std	0.00565134	0.00595147	0.00390456	0.00239533	0.00432389	0.009571

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.04188	0.0739	0.02816	0.05338	0.9798	0.93904
min	0.0322	0.066	0.0223	0.0476	0.9699	0.9256
max	0.0525	0.0809	0.0357	0.0582	0.9884	0.9517
std	0.00870021	0.00646003	0.005372	0.00424189	0.00822776	0.00970517

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	1.2009	0.130221		0.142157	1.32923	60
MODNet	-1.32498	0.891085		-0.421915	-5.10981	30

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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