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atomicarchitects / equiformer_v2

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
https://arxiv.org/abs/2306.12059
MIT License
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How to train on a customied dataset? #2

Open xiehuanyi opened 1 year ago

xiehuanyi commented 1 year ago

I have a dataset with molcules and their atoms, positions, energy, and forces information. I wonder how to train my dataset with equiformer_v2. Is it possible to support customied dataset training or at least give some tutorial or suggestion?

yilunliao commented 1 year ago

Hi @xiehuanyi

You can see https://github.com/atomicarchitects/equiformer , where we use Equiformer(V1) for QM9, MD17 and OC20 IS2RE datasets.

V1 and V2 are written in the same style, so that should be helpful.