Internal energy @ 25K - meV/atom - U_25#
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 |
1.75756 |
4.7288 |
1.04622 |
2.86534 |
0.99596 |
0.97018 |
min |
1.6268 |
4.0751 |
1.0104 |
2.5497 |
0.9955 |
0.9534 |
max |
1.8663 |
6.5939 |
1.0713 |
3.4418 |
0.9966 |
0.9784 |
std |
0.09188 |
0.96242 |
0.0253742 |
0.311863 |
0.000392938 |
0.00900897 |
RF - MATMINER+LOBSTER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
1.7678 |
4.73504 |
1.05368 |
2.88198 |
0.9959 |
0.97 |
min |
1.663 |
4.0225 |
1.0239 |
2.5677 |
0.9954 |
0.9521 |
max |
1.8708 |
6.6848 |
1.0746 |
3.5142 |
0.9964 |
0.9795 |
std |
0.0844973 |
1.02226 |
0.0201946 |
0.331845 |
0.000340588 |
0.00988615 |
MODNet - MATMINER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
0.99274 |
2.74554 |
0.54178 |
1.49972 |
0.99864 |
0.98942 |
min |
0.8615 |
1.894 |
0.4809 |
1.2777 |
0.9975 |
0.9796 |
max |
1.344 |
3.7969 |
0.6105 |
1.7581 |
0.999 |
0.9946 |
std |
0.180173 |
0.712216 |
0.0450458 |
0.190238 |
0.000574804 |
0.00543264 |
MODNet - MATMINER+LOBSTER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
0.97264 |
2.68698 |
0.55986 |
1.48482 |
0.99874 |
0.9899 |
min |
0.8912 |
1.9903 |
0.5128 |
1.2274 |
0.9985 |
0.9809 |
max |
1.053 |
3.6714 |
0.6819 |
1.7475 |
0.999 |
0.9943 |
std |
0.0627373 |
0.632869 |
0.0618932 |
0.190845 |
0.000205913 |
0.00498438 |
Corrected resampled t-test on 10-fold CV#
Summary
t_stat |
p_value |
significance_stars |
d_av |
rel_improvement |
percent_folds_improved |
|
|---|---|---|---|---|---|---|
RF |
-0.425518 |
0.659773 |
-0.0270651 |
-0.357453 |
50 |
|
MODNet |
-0.475246 |
0.677033 |
-0.0515765 |
-1.0823 |
30 |
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
