Log10 (Lattice thermal conductivity @ 300K - W/m/K) - log_klat_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	0.10284	0.27392	0.07034	0.19008	0.9751	0.82228
min	0.1002	0.2634	0.0691	0.1868	0.9744	0.7947
max	0.1043	0.293	0.0711	0.1937	0.9758	0.84
std	0.00153441	0.0102144	0.000722772	0.00250152	0.000473286	0.0159938

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.10082	0.2671	0.0688	0.18506	0.9761	0.83108
min	0.0981	0.2574	0.0678	0.1822	0.9757	0.8045
max	0.1029	0.2853	0.0701	0.1882	0.9768	0.8472
std	0.00158291	0.0100493	0.00074027	0.002196	0.000374166	0.0153718

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.0842	0.2451	0.04628	0.15856	0.9828	0.85764
min	0.0634	0.2243	0.0384	0.1503	0.9728	0.8382
max	0.1076	0.274	0.056	0.1677	0.9908	0.884
std	0.0142122	0.0179393	0.00568837	0.0064695	0.00581481	0.0181706

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.08892	0.24038	0.04742	0.15434	0.98022	0.86304
min	0.0646	0.2234	0.0373	0.1449	0.9619	0.8314
max	0.1257	0.2796	0.0645	0.1703	0.9901	0.8827
std	0.0213519	0.0203273	0.00958278	0.00862104	0.0100298	0.0194139

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	3.3058	0.00457244	**	0.99793	2.84993	90
MODNet	1.82173	0.0509121		0.611609	3.61001	80

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Model Explainer

PFI

SHAP

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SISSO Models

Rung 1

1D descriptor

\[\begin{align*} & log\_klat\_300 = -0.413 \\ & -2.899\left(\frac{ \color{#cc3366}{pair_{bwdf\_skew\_mean}} }{ DensityFeatures_{vpa} } \right) \end{align*}\]

2D descriptor

\[\begin{align*} & log\_klat\_300 = 0.489 \\ & + 3.477\left(\frac{ OxidationStates_{std\_dev\_oxidation\_state} }{ DensityFeatures_{vpa} } \right) \\ & -0.609\left(\sqrt[3]{ \color{#cc3366}{asi_{sum}} }\right) \end{align*}\]

Rung 2

1D descriptor

\[\begin{align*} & log\_klat\_300 = -0.42 \\ & -1.728\left(\left(\frac{ \color{#cc3366}{pair_{bwdf\_skew\_mean}} }{ DensityFeatures_{vpa} } \right) \left(\sqrt[3]{ \color{#cc3366}{EIN_{ICOHP}} }\right)\right) \end{align*}\]

2D descriptor

\[\begin{align*} & log\_klat\_300 = 0.017 \\ & -3.842\left(\sqrt[3]{ \left(\frac{ \color{#cc3366}{asi_{sum}} }{ ElementProperty_{MagpieData\_mean\_MeltingT} } \right) }\right) \\ & + 0.04\left(\left(\left|\color{#cc3366}{pair_{bwdf\_skew\_mean}} - OxidationStates_{std\_dev\_oxidation\_state}\right|\right) \\ \left(\ln{ GaussianSymmFunc_{mean\_G4\_0.005\_1.0\_1.0} }\right)\right) \end{align*}\]

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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