Bulk Modulus predictor

Bulk Modulus Based on Machine Learning Graph Neural Networks

Cite this model:

Qi-Jun Hong, A melting temperature database and a neural network model for melting temperature prediction, arXiv, 2021. Download.

Qi-Jun Hong, Sergey V Ushakov, Axel van de Walle, and Alexandra Navrotsky, Melting temperature prediction using a graph neural network model: From ancient minerals to new materials, PNAS, 2022. Download.

This model is currently deployed on Microsoft Azure and the Research Computing facilities at ASU. Due to network limit, computation may take up to 10 seconds.


R2 training score: 0.86

R2 testing score: 0.80

Root mean square error, training: 28GPa

Root mean square error, testing: 33GPa

About this model

This model is based on Graph Neural Network (GNN) and Residual Neural Network (ResNet).

Video Introduction