Thanks to modern artificial intelligence, Felix Faber, a doctoral student in Prof. Anatole von Lilienfeld’s group, has succeeded in solving this material design problem. First, using quantum mechanics, he generated predictions for thousands of elpasolite crystals with randomly determined chemical compositions. He then used the results to train statistical machine learning models (ML models). The improved algorithmic strategy achieved a predictive accuracy equivalent to that of standard quantum mechanical approaches.
Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld, and Rickard Armiento, Machine Learning Energies of 2M Elpasolite (ABC2D6) Crystals,
Physical Review Letters 117, 135502 (2016)