Category: A1; Team name: MatTheo; Dataset: OC20/OC22

[theosaulus]

Checklist

• My pull request has a clear and explanatory title.
• My pull request passes the Linting test.
• I added appropriate unit tests and I made sure the code passes all unit tests.
• My PR follows PEP8 guidelines.
• My code is properly documented, using numpy docs conventions, and I made sure the documentation renders properly.
• I linked to issues and PRs that are relevant to this PR.

Description

This PR implements three Open Catalyst (OC20/OC22) datasets:

1. OC20 IS2RE - Initial Structure to Relaxed Energy prediction task using OC20 data
2. OC22 IS2RE - Initial Structure to Relaxed Energy prediction task using OC22 data
3. OC20 S2EF - Structure to Energy and Forces prediction task with multiple training splits (200K, 2M, 20M, all)

Implementation Details:

Dataset Loaders (3 files):

• topobench/data/loaders/graph/oc20_is2re_dataset_loader.py - IS2REDatasetLoader for OC20
• topobench/data/loaders/graph/oc22_is2re_dataset_loader.py - OC22IS2REDatasetLoader for OC22
• topobench/data/loaders/graph/oc20_dataset_loader.py - OC20DatasetLoader for S2EF task

Dataset Classes (3 files):

• topobench/data/datasets/oc20_is2re_dataset.py - IS2REDataset handling LMDB data
• topobench/data/datasets/oc22_is2re_dataset.py - OC22IS2REDataset with multiple LMDB files
• topobench/data/datasets/oc20_dataset.py - OC20Dataset for S2EF with configurable splits

Configuration Files (7 files):

• configs/dataset/graph/OC20_IS2RE.yaml
• configs/dataset/graph/OC22_IS2RE.yaml
• configs/dataset/graph/OC20_S2EF_200K.yaml
• configs/dataset/graph/OC20_S2EF_2M.yaml
• configs/dataset/graph/OC20_S2EF_20M.yaml
• configs/dataset/graph/OC20_S2EF_all.yaml

Test Coverage (21 tests total):

• test/data/load/test_oc20_datasets.py - 17 unit tests covering:

  • Loader initialization and dataset loading
  • Data item access and validation
  • Split indices validity and non-overlap
  • Integration with PreProcessor pipeline
  • Multiple train split configurations for S2EF

• test/pipeline/test_pipeline.py

Issue

This PR addresses TDL Challenge 2025 - Category A1: Broadening Benchmarks with Graph Datasets.

Additional context

Datasets Source: Open Catalyst Project

References:

• Chanussot, L., et al. (2021). "Open Catalyst 2020 (OC20) Dataset and Community Challenges." ACS Catalysis.
• Tran, R., et al. (2023). "The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts." ACS Catalysis.

Testing Notes:

• All tests use max_samples=100 for efficiency
• Users should set max_samples: null in configs for full dataset training