Log10 (Peierls lattice thermal conductivity ) @ 300K - W/m/K) - log_kp_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	0.1241	0.33168	0.0824	0.22416	0.9715	0.7953
min	0.1209	0.3133	0.0817	0.2221	0.9705	0.7712
max	0.1278	0.3486	0.0838	0.2264	0.9725	0.817
std	0.00268403	0.013485	0.000782304	0.00149211	0.000809938	0.0164542

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.12104	0.32204	0.08036	0.21636	0.9729	0.8072
min	0.1177	0.3055	0.0791	0.2128	0.972	0.7918
max	0.1249	0.3426	0.0817	0.2194	0.9739	0.826
std	0.00264469	0.0148668	0.000847585	0.00234657	0.000766812	0.014333

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.12716	0.30212	0.0682	0.19196	0.96948	0.83018
min	0.0989	0.2791	0.0565	0.1847	0.959	0.8074
max	0.1513	0.3342	0.0805	0.2069	0.9818	0.8547
std	0.0193366	0.0211013	0.00810136	0.00803059	0.00854199	0.0188838

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.08798	0.2931	0.04974	0.18454	0.98552	0.8402
min	0.0782	0.2672	0.0439	0.1713	0.9792	0.8242
max	0.1061	0.3153	0.0564	0.1944	0.9885	0.8669
std	0.0107293	0.0191406	0.00436742	0.0078081	0.00354028	0.0163417

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	3.43812	0.00370623	**	0.881131	3.15042	100
MODNet	1.50404	0.0834136		0.57575	2.56734	70

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Model Explainer

PFI

SHAP

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SISSO Models

Rung 1

1D descriptor

\[\begin{align*} & log\_kp\_300 = -0.552 \\ & -3.111\left(\frac{ \color{#cc3366}{pair_{bwdf\_skew\_mean}} }{ DensityFeatures_{vpa} } \right) \end{align*}\]

2D descriptor

\[\begin{align*} & log\_kp\_300 = 0.482 \\ & -0.709\left(\sqrt[3]{ \color{#cc3366}{asi_{sum}} }\right) \\ & + 3.659\left(\frac{ OxidationStates_{std\_dev\_oxidation\_state} }{ DensityFeatures_{vpa} } \right) \end{align*}\]

Rung 2

1D descriptor

\[\begin{align*} & log\_kp\_300 = -1.079 \\ & + 0.16\left(\left(\sqrt{ GaussianSymmFunc_{mean\_G4\_0.005\_1.0\_1.0} }\right) \\ - \left(\ln{ OPSiteFingerprint_{mean\_sgl\_bd\_CN\_1} }\right)\right) \end{align*}\]

2D descriptor

\[\begin{align*} & log\_kp\_300 = -1.88 \\ & + 0.179\left(\left(\sqrt{ \color{#cc3366}{asi_{sum} }}\right) \left(\frac{ \color{#cc3366}{pair_{bwdf\_skew\_mean}} }{ \color{#cc3366}{EIN_{ICOHP}} } \right)\right) \\ & + 0.238\left(\left(\left|\color{#cc3366}{pair_{bwdf\_skew\_mean}} - OxidationStates_{std\_dev\_oxidation\_state}\right|\right) \\ + \left(\ln{ GaussianSymmFunc_{mean\_G4\_0.005\_1.0\_1.0} }\right)\right) \end{align*}\]

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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