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This repository contains the official PyTorch implementation of the work "EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations" (ICLR 2024). We provide the code for training the base model setting on the OC20 S2EF-2M and S2EF-All+MD datasets.

Additionally, EquiformerV2 has been incorporated into OCP repository and used in Open Catalyst demo.

In our subsequent work, we find that we can generalize self-supervised learning similar to BERT, which we call DeNS (Denoising Non-Equilibrium Structures), to 3D atomistic systems to improve the performance of EquiformerV2 on energy and force predictions. Please refer to the paper and the code for further details.

0. Environment Setup
1. Changelog
2. Training
3. File Structure
4. Checkpoints
5. Citation
6. Acknowledgement

See here for setting up the environment.

The OC20 S2EF dataset can be downloaded by following instructions in their GitHub repository.

For example, we can download the OC20 S2EF-2M dataset by running:

    cd ocp
    python scripts/download_data.py --task s2ef --split "2M" --num-workers 8 --ref-energy

We also need to download the "val_id" data split to run training.

After downloading, place the datasets under datasets/oc20/ by using ln -s:

    cd datasets
    mkdir oc20
    cd oc20
    ln -s ~/ocp/data/s2ef s2ef

To train on different splits like All and All+MD, we can follow the same link above to download the datasets.

Please refer to here.

1. We train EquiformerV2 on the OC20 S2EF-2M dataset by running:

       sh scripts/train/oc20/s2ef/equiformer_v2/equiformer_v2_N@12_L@6_M@2_splits@[email protected]

   The above script uses 2 nodes with 8 GPUs on each node.

   If there is an import error, it is possible that ocp/ocpmodels/common/utils.py is not modified. Please follow here for details.

   We can also run training on 8 GPUs on 1 node:

       sh scripts/train/oc20/s2ef/equiformer_v2/equiformer_v2_N@12_L@6_M@2_splits@[email protected]

2. We train EquiformerV2 (153M) on OC20 S2EF-All+MD by running:

       sh scripts/train/oc20/s2ef/equiformer_v2/equiformer_v2_N@20_L@6_M@3_splits@[email protected]

   The above script uses 16 nodes with 8 GPUs on each node.

3. We train EquiformerV2 (31M) on OC20 S2EF-All+MD by running:

       sh scripts/train/oc20/s2ef/equiformer_v2/equiformer_v2_N@8_L@4_M@2_splits@[email protected]

   The above script uses 8 nodes with 8 GPUs on each node.

4. We can train EquiformerV2 with DeNS (Denoising Non-Equilibrium Structures) as an auxiliary task to further improve the performance on energy and force predictions. Please refer to the code for details.

1. nets includes code of different network architectures for OC20.
2. scripts includes scripts for training models on OC20.
3. main_oc20.py is the code for training, evaluating and running relaxation.
4. oc20/trainer contains code for the force trainer as well as some utility functions.
5. oc20/configs contains config files for S2EF.

We provide the checkpoints of EquiformerV2 trained on S2EF-2M dataset for 30 epochs, EquiformerV2 (31M) trained on S2EF-All+MD, and EquiformerV2 (153M) trained on S2EF-All+MD.

Please consider citing the works below if this repository is helpful:

• EquiformerV2:

  @inproceedings{
      equiformer_v2,
      title={{EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations}}, 
      author={Yi-Lun Liao and Brandon Wood and Abhishek Das* and Tess Smidt*},
      booktitle={International Conference on Learning Representations (ICLR)},
      year={2024},
      url={https://openreview.net/forum?id=mCOBKZmrzD}
  }

• eSCN:

  @inproceedings{
      escn,
      title={{Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs}},
      author={Passaro, Saro and Zitnick, C Lawrence},
      booktitle={International Conference on Machine Learning (ICML)},
      year={2023}
  }

• Equiformer:

  @inproceedings{
      equiformer,
      title={{Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs}},
      author={Yi-Lun Liao and Tess Smidt},
      booktitle={International Conference on Learning Representations (ICLR)},
      year={2023},
      url={https://openreview.net/forum?id=KwmPfARgOTD}
  }

• OC20 dataset:

  @article{
      oc20,
      author = {Chanussot*, Lowik and Das*, Abhishek and Goyal*, Siddharth and Lavril*, Thibaut and Shuaibi*, Muhammed and Riviere, Morgane and Tran, Kevin and Heras-Domingo, Javier and Ho, Caleb and Hu, Weihua and Palizhati, Aini and Sriram, Anuroop and Wood, Brandon and Yoon, Junwoong and Parikh, Devi and Zitnick, C. Lawrence and Ulissi, Zachary},
      title = {{Open Catalyst 2020 (OC20) Dataset and Community Challenges}},
      journal = {ACS Catalysis},
      year = {2021},
      doi = {10.1021/acscatal.0c04525},
  }

Please direct questions to Yi-Lun Liao ([email protected]).

Our implementation is based on PyTorch, PyG, e3nn, timm, ocp, Equiformer.