# Predicting thermoelectric properties from crystal graphs and material descriptors - first application for functional materials

arXiv: https://arxiv.org/abs/1811.06219 · HTML: https://mlsanity.com/paper/1811.06219/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- First posted on arXiv 15 Nov 2018.

## Built on by (most cited first, 1 of 1)

- [Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering](https://mlsanity.com/paper/2209.11234/) (2022)

## Abstract (arXiv)

We introduce the use of Crystal Graph Convolutional Neural Networks (CGCNN), Fully Connected Neural Networks (FCNN) and XGBoost to predict thermoelectric properties. The dataset for the CGCNN is independent of Density Functional Theory (DFT) and only relies on the crystal and atomic information, while that for the FCNN is based on a rich attribute list mined from Materialsproject.org. The results show that the optimized FCNN is three layer deep and is able to predict the scattering-time independent thermoelectric powerfactor much better than the CGCNN (or XGBoost), suggesting that bonding and density of states descriptors informed from materials science knowledge obtained partially from DFT are vital to predict functional properties.