Apply kernel methods and kernel ridge regression to predict activation energy (or fulfill other regression analysis) based on molecular structure.
The kernel methods include:
String Kernel
- subsequence kernel
- spectrum kernel
- mismatch kernel
Graph Kernel
- marginalized kernel
- subtree kernel
- daylight fingerprints + Tanimoto
- Morgan fingerprints + Tanimoto
- neural graph fingerprints + neural net
to be updated