Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions

2 code implementations • 28 Aug 2023 • Janosh Riebesell, Rhys E. A. Goodall, Philipp Benner, Yuan Chiang, Bowen Deng, Alpha A. Lee, Anubhav Jain, Kristin A. Persson

The top 3 models are UIPs, the winning methodology for ML-guided materials discovery, achieving F1 scores of ~0. 6 for crystal stability classification and discovery acceleration factors (DAF) of up to 5x on the first 10k most stable predictions compared to dummy selection from our test set.

Formation Energy