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janosh / matbench-discovery

An evaluation framework for machine learning models simulating high-throughput materials discovery.
https://matbench-discovery.materialsproject.org
MIT License
111 stars 18 forks source link

Re-test CHGNet v0.3.0 #58

Closed janosh closed 1 year ago

janosh commented 1 year ago

v0.3.0 release hit PyPI yesterday.

CHGNet v0.3.0 achieves a noticeable performance jump over v0.2.0. Especially in $R^2$ which increased from 0.58 to 0.69. Next most pronounced was the decrease in convex hull distance MAE from 70 to 61 meV/atom.

metrics-table

janosh commented 1 year ago

Follow up commit to update some more figures: 2f4c33a.