Last phonon dos peak - cm-1 - last_phdos_peak#
ARFS Top features#
ARFS selected descriptors#
Correlation analysis#
Distance correlation#
Dependency graphs#
Feature learnability#
Model performance#
5-Fold CV Metrics overview#
RF - MATMINER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
32.7937 |
84.3866 |
14.6748 |
39.5086 |
0.9956 |
0.96906 |
min |
30.4141 |
55.9272 |
14.2786 |
31.0462 |
0.9951 |
0.954 |
max |
34.5876 |
106.683 |
14.9702 |
44.2828 |
0.9961 |
0.9853 |
std |
1.47065 |
18.1411 |
0.251989 |
4.91545 |
0.00032249 |
0.0127694 |
RF - MATMINER+LOBSTER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
32.5001 |
80.4644 |
14.6361 |
39.1976 |
0.99564 |
0.97226 |
min |
26.9725 |
61.1432 |
13.7767 |
33.5999 |
0.9949 |
0.9492 |
max |
35.1927 |
115.35 |
15.3407 |
45.2728 |
0.997 |
0.9824 |
std |
2.91981 |
18.3066 |
0.512474 |
4.11005 |
0.000728286 |
0.012148 |
MODNet - MATMINER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
20.4586 |
67.3629 |
11.1928 |
33.3479 |
0.99828 |
0.97842 |
min |
18.6992 |
37.2775 |
10.5934 |
24.3813 |
0.998 |
0.9416 |
max |
22.5584 |
123.586 |
11.9387 |
46.2481 |
0.9985 |
0.9935 |
std |
1.38787 |
29.3642 |
0.475595 |
7.19291 |
0.000203961 |
0.018805 |
MODNet - MATMINER+LOBSTER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
22.174 |
62.5857 |
10.7228 |
30.6388 |
0.99792 |
0.982 |
min |
17.8546 |
43.5458 |
9.5286 |
27.3127 |
0.9972 |
0.9533 |
max |
26.3936 |
110.553 |
12.5559 |
36.6207 |
0.9986 |
0.9911 |
std |
3.52212 |
24.3505 |
1.23771 |
3.4089 |
0.000577581 |
0.0143975 |
Corrected resampled t-test on 10-fold CV#
Summary
t_stat |
p_value |
significance_stars |
d_av |
rel_improvement |
percent_folds_improved |
|
|---|---|---|---|---|---|---|
RF |
0.123344 |
0.452273 |
0.0150349 |
0.317817 |
50 |
|
MODNet |
1.02389 |
0.166309 |
0.26788 |
5.40627 |
70 |
Model Explainer#
PFI#
SHAP#
Misc#
ARFS n-iter convergence checks#
MAE/ fold from 10-fold CV#
Alternative visual summary of input data for t-test
