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train_emulators

Train Emulators

The train_emulators.py script will train emulators and create this report.

Reizman Suzuki Cross coupling

This is the data from training of the reizman suzuki benchmark for 1000 epochs with 5 cross-validation folds.

case avg_fit_time avg_val_r2 avg_val_RMSE avg_test_r2 avg_test_RMSE
case_1 3.52 0.81 11.21 0.93 7.66
case_2 3.58 0.59 5.54 0.67 4.91
case_3 3.61 0.76 13.11 0.84 12.04
case_4 3.6 0.7 15.99 0.74 13.8

Baumgartner C-N Cross Cross Coupling

This is the data from training of the Baumgartner C-N aniline cross-coupling benchmark for 1000 epochs with 5 cross-validation folds.

case avg_fit_time avg_val_r2 avg_val_RMSE avg_test_r2 avg_test_RMSE
one-hot 3.54 0.79 0.18 0.88 0.13
descriptors 3.52 0.84 0.16 0.9 0.12