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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	0.6656	1.77934	0.27674	0.77056	0.9959	0.96898
min	0.5745	1.1998	0.2638	0.585	0.9952	0.9371
max	0.7003	2.9452	0.2906	1.1509	0.9971	0.9865
std	0.0462836	0.633805	0.00983943	0.207473	0.000651153	0.018043

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.68092	1.70062	0.28342	0.76316	0.9957	0.97142
min	0.5929	1.1259	0.2716	0.6049	0.9947	0.9364
max	0.7429	2.9595	0.2958	1.1523	0.9969	0.986
std	0.0537254	0.660585	0.00879418	0.205434	0.000797496	0.0187655

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.89246	1.43684	0.44542	0.63476	0.99238	0.97896
min	0.6315	1.039	0.3176	0.4746	0.9873	0.9549
max	1.1766	2.0025	0.5391	0.7229	0.9965	0.9899
std	0.175309	0.32213	0.0818881	0.0932198	0.00295256	0.0123054

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.87788	1.60364	0.41602	0.63128	0.99252	0.9732
min	0.5987	0.8293	0.2783	0.4245	0.9873	0.9483
max	1.1641	2.4754	0.5328	0.9053	0.9968	0.9935
std	0.200111	0.5483	0.0917142	0.166285	0.00335464	0.0163993

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	-0.897147	0.803497		-0.0792969	-2.17284	40
MODNet	0.483362	0.32019		0.195624	4.92373	70

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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