Matbench Discovery

With Janosh Riebesell of Alpha Lee's and Kristin Persson's groups

Matbench Discovery is a platform and framework for evaluation for machine learning models simulating high-throughput materials discovery. See its documentation and paper [1] for an overview of the methods used to assess ML models.

References

[1] J. Riebesell, R. E. A. Goodall, P. Benner, Y. Chiang, B. Deng, G. Ceder, M. Asta, A. A. Lee, A. Jain, and K. A. Persson, Nature Mach. Intell. vol. 7, pp. 836–847, yr. 2025. (DOI)