In this competition, you will develop an algorithm that can predict the magnetic interaction between two atoms in a molecule (i.e., the scalar coupling constant).
| Dataformat | Metric | Prediction |
|---|---|---|
| structured data (graph based) | log mean average error | regression |
Started working on this competition using lightgbm and then used a modified implementation of a message passing neural network.
A lot of additional data that is not usable directly because it's not contained in the test set.
Domain knowledge about atom interaction in molecules was really important (to a certain degree).
Most of the features were calculated using rdkit and openbabel.
- 1JHC: -1.371
- 2JHC: -2.229
- 3JHC: -1.975
- 1JHN: -1.538
- 2JHN: -2.504
- 3JHN: -2.517
- 2JHH: -2.501
- 3JHH: -2.383
average local log mae: -2.12
top 2%
| leaderboard | score | placement |
|---|---|---|
| public | -2.37190 | 43/2757 |
| private | -2.36477 | 42/2757 |