Table 4 The mean absolute error, Pearson correlation and average residual in different groups, for prediction of explosive energy (kJ/cc) with leave-one-out CV on the entire dataset using sum over bonds and kernel ridge regression. The groups are sorted by r value rather than MAE since the average explosive energy differs significantly between groups.
From: Applying machine learning techniques to predict the properties of energetic materials
group | Ngroup | r | R2 | MAE | avg. residual (kJ/cc) |
|---|---|---|---|---|---|
HMX | 6 | 0.968 | 0.83 | 0.32 | −0.06 |
Butterfly | 10 | 0.917 | 0.78 | 0.18 | −0.01 |
TNT | 16 | 0.854 | 0.83 | 0.31 | 0.10 |
CL20 | 6 | 0.854 | 0.83 | 0.22 | −0.09 |
Cubane | 12 | 0.814 | 0.75 | 0.58 | −0.04 |
Ring | 8 | 0.548 | 0.17 | 0.26 | 0.20 |
RDX | 6 | 0.377 | 0.19 | 0.28 | −0.11 |
Pyrazole | 20 | 0.254 | 0.21 | 0.42 | −0.07 |
Ketone | 7 | 0.099 | −0.13 | 0.25 | 0.15 |
Linear | 18 | 0.003 | −1.12 | 0.52 | 0.00 |
