Statistiken für Data and Code for "Designing the Next Better Catalyst Utilizing Machine Learning with a Key-Intermediate Graph: Differentiating a Methyl from an Ethyl Group"
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main.ipynb | 38 |
pred_df.csv | 36 |
screening_models.py | 28 |
eval_mol_representation.py | 26 |
hpo_cbs.py | 26 |
preprocessing_graph_new.py | 25 |
Net15_11_2023_18_48.pt | 25 |
CBS_10-04-2023.csv | 24 |
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