Table 1.
Comparison of Statistical Accuracy of the Evans-Polanyi Relationship Compared to SVM and NN for Common Reaction Types (RMSE, kcal/mol)a
| 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | total | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Evans–Polanyi relationship | 5.00 | 4.98 | 4.69 | 4.86 | 5.12 | 4.13 | 6.63 | 9.09 | 6.12 | 1.99 | 5.35 |
| one-hot SVM | 5.69 | 6.41 | 4.45 | 5.70 | 4.64 | 4.67 | 6.12 | 7.34 | 7.24 | 2.56 | 5.68 |
| one-hot DNN | 5.71 | 5.93 | 5.84 | 4.73 | 4.13 | 5.01 | 5.54 | 8.42 | 5.90 | 3.07 | 5.62 |
| no. of data points | 44 | 39 | 26 | 21 | 18 | 15 | 15 | 15 | 15 | 15 | 223 |
a
Evans-Polanyi relationship errors are based on leave-one-out cross validation with RMSE reported for the hold-out points.