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materialsproject / matbench

Matbench: Benchmarks for materials science property prediction
https://matbench.materialsproject.org
MIT License
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new_bechmark #261

Closed PatReis closed 1 year ago

PatReis commented 1 year ago

Benchmark submissions

Brief description of your algorithm

We found that there is a strong interdependency between crystal preprocessing for GNNs and GNN architectures. Our model "coNGN" was optimized with respect to both aspects and further adds nested line graphs.

The corresponding preprint can be found on arXiv.

The coNGN model is based on the Graph Network (GN) framework and is based on the coGN model but adds nested line graphs to capture higher order relations such as e.g. angles.

This is the official submission for coNGN, which does not have a submission on matbench yet, but belongs to the framework of the coGN submission, but has a very different architecture.

ardunn commented 1 year ago

Thanks @PatReis ! @hrushikesh-s could you look over?

ardunn commented 1 year ago

@hrushikesh-s have you had a chance to look this over yet? If not I can do

hrushikesh-s commented 1 year ago

@PatReis thanks for submitting the new coNGN model. @ardunn, the benchmark submission looks good to me!