# Chapter 23 Predicting Molecular Properties

The competition was hosted by a group of UK universities as a featured competition at https://www.kaggle.com/c/champs-scalar-coupling and was subtitled “Can you measure the magnetic interactions between a pair of atoms?”

- Hosts:
**CH**emistry**a**nd**M**athematics in**P**hase**S**pace (CHAMPS) University of Bristol- Cardiff University
- Imperial College
- University of Leeds

The price money was $30,000, the competition ended 21.08.2019 and 2,749 teams had submitted a solution.

- Challenge
- Develop algorithm that can predict the
**magnetic interaction between two atoms in a molecule**

- Develop algorithm that can predict the
- Data
- dipole moments
- magnetic shielding tensor
- mulliken charge
- potential energy

- Benefit
- designing molecules to carry out specific cellular tasks
- designing better drug molecules

The metric was **Log of the Mean Absolute Error (MAE)**, calculated for each scalar coupling type, and then averaged across types, so that a 1% decrease in MAE for one type provides the same improvement in score as a 1% decrease for another type.

\[Log MAE = score=\frac{1}{T} \sum_{t=1}^{T} \log \left(\frac{1}{n_{t}} \sum_{i=1}^{n_{t}}\left|y_{i}-\hat{y}_{i}\right|\right)\]

`Where:`

- \(T\) is the number of scalar coupling types
- \(n_t\): is the number of observations of type \(t\)
- \(y_i\): is the actual scalar coupling constant for the observation
- \(\hat{y}_{i}\) is the predicted scalar coupling constant for the observation

The **best possible score** for perfect predictions is **approximately -20.7232**.
The leader board look as follows:

- -3.23968
- -3.22349
- -3.19498

The winning solution is described in the next chapter