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gasteigerjo / dimenet

DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)
https://www.daml.in.tum.de/dimenet
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Would love to see a matbench submission for DimeNet++ #23

Open sgbaird opened 2 years ago

sgbaird commented 2 years ago

Note that I'm unaffiliated

See https://matbench.materialsproject.org/

Matbench is an ImageNet for materials science; a curated set of 13 supervised, pre-cleaned, ready-to-use ML tasks for benchmarking and fair comparison. The tasks span a wide domain of inorganic materials science applications including electronic, thermodynamic, mechanical, and thermal properties among crystals, 2D materials, disordered metals, and more.

The Matbench python package provides everything needed to use Matbench with your ML algorithm in ~10 lines of code or less.

gasteigerjo commented 2 years ago

Thank you for the suggestion! I'm afraid I don't have the time to implement this right away. But maybe at some later point.

In the meantime, maybe some of our GemNet OpenCatalyst results might also be relevant? https://opencatalystproject.org/leaderboard.html