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Page 14 of 29 Liu et al. J. Mater. Inf. 2026, 6, 18

Figure 6. Preliminary screening results of plastic strain characteristic engineering. (A) Pearson correlation coefficient matrix among
features; (B) MI between features and target variables; (C) Feature importance ranking based on the RF model. MI: Mutual information;
RF: random forest; EWF: electron work function; B/G: bulk/shear modulus; VEC: valence electron concentration.

Table 4. Summary of feature subset selection for the strength dataset using the exhaustive method

Feature count Feature subset Train RMSE Train R 2 Test RMSE Test R 2
2 Fermi, H mix 110.12 0.78 92.11 0.90
3 Fermi, H mix , Ω 110.11 0.78 96.09 0.89
4 Strain rate, Fermi, H mix , Ω 51.11 0.95 98.52 0.89
3 Strain rate, Fermi, Ω 51.85 0.95 98.96 0.89
3 Strain rate, Fermi, H mix 53.21 0.95 100.61 0.88
3 EWF, Fermi, Ω 110.00 0.78 102.73 0.88
2 Fermi, Ω 109.94 0.78 104.86 0.87
4 EWF, Fermi, H_mix, Ω 110.29 0.78 105.51 0.87
2 EWF, Fermi 110.44 0.78 106.01 0.87
1 Fermi 110.05 0.78 106.97 0.87
3 EWF, Fermi, H mix 110.37 0.78 107.32 0.87
2 H mix , Ω 110.03 0.78 111.67 0.85
2 Strain rate, Fermi 59.09 0.94 112.30 0.85
3 Strain rate, H mix , Ω 52.75 0.95 113.31 0.85
4 Strain rate, EWF, Fermi, Ω 52.81 0.95 114.30 0.85
2 EWF, H mix 110.94 0.78 116.02 0.84
5 Strain rate, EWF, Fermi, H mix , Ω 51.60 0.95 116.52 0.84
3 EWF, H mix , Ω 110.16 0.78 116.60 0.84
1 Ω 110.67 0.78 123.92 0.82
3 Strain rate, EWF, Fermi 54.33 0.95 124.40 0.82
4 Strain rate, EWF, Fermi, H mix 53.36 0.95 125.06 0.82
1 EWF 110.74 0.78 126.52 0.81
2 Strain rate, Ω 53.93 0.95 127.43 0.81
4 Strain rate, EWF, H mix , Ω 52.35 0.95 128.9 0.81
2 EWF, Ω 110.44 0.78 133.91 0.79
3 Strain rate, EWF, H mix 56.01 0.94 139.09 0.77
3 Strain rate, EWF, Ω 52.98 0.95 139.30 0.77
2 Strain rate, EWF 61.77 0.93 157.10 0.71
1 H mix 110.07 0.78 170.38 0.66
2 Strain rate, H mix 60.54 0.93 174.93 0.64
1 Strain rate 171.82 0.47 314.40 -0.150

RMSE: Root mean square error; R : the coefficient of determination; EWF: electron work function.
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