Helmholtz energy @ 305K - meV/atom - H_305#
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 |
3.24624 |
8.7961 |
2.33484 |
6.34158 |
0.99588 |
0.9696 |
min |
3.1736 |
8.129 |
2.2683 |
5.6293 |
0.9958 |
0.9673 |
max |
3.2988 |
9.8879 |
2.3664 |
6.8008 |
0.9961 |
0.9728 |
std |
0.0449518 |
0.638485 |
0.0353167 |
0.406556 |
0.000116619 |
0.0020775 |
RF - MATMINER+LOBSTER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
3.22482 |
8.76756 |
2.34848 |
6.37144 |
0.99594 |
0.96978 |
min |
3.0767 |
8.1564 |
2.2415 |
5.7655 |
0.9958 |
0.9669 |
max |
3.3148 |
9.9417 |
2.4256 |
6.8674 |
0.9963 |
0.9726 |
std |
0.0881795 |
0.62985 |
0.0645563 |
0.388967 |
0.000185472 |
0.00192187 |
MODNet - MATMINER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
1.5738 |
4.71684 |
1.0519 |
3.28224 |
0.99904 |
0.99104 |
min |
1.5316 |
3.8923 |
0.9973 |
2.9287 |
0.9989 |
0.9874 |
max |
1.6613 |
5.6002 |
1.1161 |
3.7321 |
0.9991 |
0.9938 |
std |
0.0469002 |
0.667415 |
0.0380284 |
0.331117 |
8e-05 |
0.00263636 |
MODNet - MATMINER+LOBSTER
train_rmse |
test_rmse |
train_errors |
test_errors |
train_r2 |
test_r2 |
|
|---|---|---|---|---|---|---|
mean |
1.79112 |
4.67252 |
1.1532 |
3.29758 |
0.99872 |
0.9912 |
min |
1.5439 |
4.0015 |
1.0339 |
2.9047 |
0.9982 |
0.9871 |
max |
2.0943 |
5.6694 |
1.3219 |
3.9039 |
0.9991 |
0.9938 |
std |
0.240051 |
0.582246 |
0.130816 |
0.350127 |
0.000386782 |
0.00241909 |
Corrected resampled t-test on 10-fold CV#
Summary
t_stat |
p_value |
significance_stars |
d_av |
rel_improvement |
percent_folds_improved |
|
|---|---|---|---|---|---|---|
RF |
0.247006 |
0.405223 |
0.0316531 |
0.245699 |
60 |
|
MODNet |
-0.170928 |
0.565969 |
-0.0266254 |
-0.414252 |
50 |
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
