Max projected force constant - eV/Ų - max_pfc

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	1.26746	3.2235	0.60954	1.5819	0.98748	0.91782
min	1.2147	2.5683	0.5769	1.3875	0.9863	0.8895
max	1.3115	3.8209	0.6353	1.8937	0.9888	0.9398
std	0.0341855	0.448041	0.0211138	0.177118	0.000823165	0.0177324

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	1.04222	2.81932	0.517	1.38458	0.99152	0.93766
min	1.0028	2.1238	0.4945	1.1337	0.9898	0.9102
max	1.0993	3.8678	0.5415	1.6556	0.9924	0.9589
std	0.0365495	0.610617	0.0176691	0.186017	0.000919565	0.0176187

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.83262	2.77926	0.39168	1.24292	0.99446	0.93942
min	0.6971	2.0483	0.3352	0.9425	0.9924	0.9259
max	0.9503	3.411	0.4439	1.4445	0.9963	0.9617
std	0.098408	0.469912	0.035818	0.184412	0.00149613	0.0124796

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.67196	2.35222	0.35394	1.05676	0.99644	0.95566
min	0.5659	1.4829	0.3105	0.7896	0.9953	0.935
max	0.7489	3.1745	0.4012	1.2709	0.9976	0.9799
std	0.0676659	0.610906	0.0328327	0.188289	0.00081388	0.0171926

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	1.82629	0.0505445		0.809559	13.3466	80
MODNet	3.23538	0.00511702	**	1.06413	19.4461	100

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Model Explainer

PFI

SHAP

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SISSO Models

Rung 1

1D descriptor

\[\begin{align*} & max\_pfc = 1.769 \\ & -4.25\left(\frac{ \color{#cc3366}{bwdf_{at\_dist0}} }{ \color{#cc3366}{dist_{at\_neg\_bwdf0}} } \right) \end{align*}\]

2D descriptor

\[\begin{align*} & max\_pfc = -13.216 \\ & -4.304\left(\color{#cc3366}{bwdf_{at\_dist0} * asi_{max}}\right) \\ & + 43.472\left(\frac{1.0}{ \color{#cc3366}{dist_{at\_neg\_bwdf0}} }\right) \end{align*}\]

Rung 2

1D descriptor

\[\begin{align*} & max\_pfc = 2.476 \\ & + 171.665\left(\left(\sqrt{ \color{#cc3366}{asi_{max}} }\right) \left(\sqrt[3]{ AGNIFingerPrint_{mean\_AGNI\_eta\_8.00e-01} }\right)\right) \end{align*}\]

2D descriptor

\[\begin{align*} & max\_pfc = 9.574 \\ & -17.356\left(\left|\left(\sqrt[3]{ AGNIFingerPrint_{mean\_AGNI\_eta\_8.00e-01} }\right) - \\ \left(MaximumPackingEfficiency_{max\_packing\_efficiency} \\ + AGNIFingerPrint_{mean\_AGNI\_eta\_8.00e-01}\right)\right|\right) \\ & -5.022\left(\left(\sqrt[3]{ \color{#cc3366}{asi_{max}} }\right) \left(\frac{ \color{#cc3366}{bwdf_{at\_dist0}} }{ \color{#cc3366}{dist_{at\_neg\_bwdf0}} } \right)\right) \end{align*}\]

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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