# HTML title for the application TITLE = """

FAIR Chemistry Leaderboard

""" # Main introduction text INTRODUCTION_TEXT = """ # Welcome to the FAIR Chemistry Leaderboard! πŸ§ͺ This space hosts comprehensive leaderboards across different chemical domains including molecules, catalysts, and materials. Select a dataset below to view the corresponding leaderboard. """ # OMol25 introduction text OMOL_INTRODUCTION_TEXT = """ ## 🧬 OMol25 This leaderboard evaluates performance on the **Open Molecules 2025 (OMol25)** datasetβ€”a diverse, high-quality collection that uniquely combines elemental, chemical, and structural diversity. πŸ“– **Learn more:** [OMol25 Paper](https://arxiv.org/pdf/2505.08762) ### Benchmarks **S2EF (Structure to Energy and Forces)** - Test and validation sets across different molecular categories **Evaluations.** Downstream chemistry tasks that evaluate practical applications: - **Ligand Pocket:** Protein-ligand interaction energy as a proxy for binding energy - **Ligand Strain:** Ligand-strain energy crucial for understanding protein-ligand binding - **Conformers:** Identifying the lowest energy conformer - **Protonation:** Energy differences between protonated structures (proxy for pKa prediction) - **Distance Scaling:** Short and long range intermolecular interactions - **IE/EA:** Ionization energy and electron affinity - **Spin Gap:** Energy differences between varying spin states ## πŸ“‹ Getting Started Ready to submit your model? Check out our steps for running benchmarks and generating prediction files: πŸ”— **[Submission Documentation](https://fair-chem.github.io/omol/)** """ # OC20 introduction text OC20_INTRODUCTION_TEXT = """ ## βš—οΈ OC20 This leaderboard evaluates performance on the **Open Catalyst 2020 (OC20)** datasetβ€”a large-scale dataset for catalyst discovery containing DFT relaxations across a wide variety of adsorbate-catalyst combinations. πŸ“– **Learn more:** [OC20 Paper](https://arxiv.org/abs/2010.09990) ### Benchmarks **S2EF (Structure to Energy and Forces)** - Predict energy and per-atom forces given an atomic structure **IS2RE (Initial Structure to Relaxed Energy)** - Predict the relaxed energy given the initial structure Both tasks are evaluated across four test splits: - **ID:** In-domain test set - **OOD-Ads:** Out-of-domain adsorbates - **OOD-Cat:** Out-of-domain catalysts - **OOD-Both:** Out-of-domain adsorbates and catalysts πŸ”— **[Submission Documentation](https://fair-chem.github.io/oc20-1/)** """ # Submission instructions SUBMISSION_TEXT = """ ## How to Submit ### To submit your model predictions: - **πŸ“ Step 1:** Generate prediction files for the appropriate task (see [here](https://fair-chem.github.io/summary-5/) for details) - **πŸ” Step 2:** Sign in with Hugging Face - **πŸ“‹ Step 3:** Fill in the submission metadata (name, organization, contact info, etc.) - **🎯 Step 4:** Select the evaluation type that matches your prediction file - **πŸ“€ Step 5:** Upload your file and click Submit Eval - **⏱️ Step 6:** Wait for the evaluation to complete and see the "βœ…" message in the Status bar **πŸ“Š Submission Limits:** Users are limited to **5 successful submissions per month** for each evaluation type. ### ⚠️ Important Notes: - βœ… **File Format:** Ensure your prediction file format matches the expected format for the selected evaluation (.npz for S2EF and .json for Evaluations) - πŸ” **Privacy:** Your email will be stored privately and only used for communication regarding your submission - πŸ“ˆ **Results:** Results will appear on the leaderboard after successful validation - ⏱️ **Wait Time:** Remain on the page until you see the "Success" message. Evaluations can take several minutes, please be patient - πŸ—‘οΈ **Removal:** If you wish to have your model removed from the leaderboard, please reach out to mshuaibi@meta.com with the model name and submission date ### πŸ’¬ Need Help? This leaderboard is actively being developed and we welcome any feedback and contributions! **πŸ“ž Contact us:** - πŸ”— [GitHub Issues](https://github.com/facebookresearch/fairchem) - πŸ’¬ [Discussion Forum](https://huggingface.co/spaces/facebook/fairchem_leaderboard/discussions) """ # Citation information CITATION_BUTTON_LABEL = "Copy the following snippet to cite these results" OMOL_CITATION_TEXT = r""" ```latex @article{levine2025open, title={The open molecules 2025 (omol25) dataset, evaluations, and models}, author={Levine, Daniel S and Shuaibi, Muhammed and Spotte-Smith, Evan Walter Clark and Taylor, Michael G and Hasyim, Muhammad R and Michel, Kyle and Batatia, Ilyes and Cs{'a}nyi, G{'a}bor and Dzamba, Misko and Eastman, Peter and others}, journal={arXiv preprint arXiv:2505.08762}, year={2025} } ``` """ OC20_CITATION_TEXT = r""" ```latex @article{chanussot2021open, title={Open catalyst 2020 (OC20) dataset and community challenges}, author={Chanussot, Lowik and Das, Abhishek and Gober, Siddharth and Lavril, Thibaut and Shuaibi, Muhammed and Riviere, Morgane and Tran, Kevin and Devereaux, Javier and Zitnick, C Lawrence}, journal={ACS Catalysis}, volume={11}, number={10}, pages={6059--6072}, year={2021}, publisher={ACS Publications} } ``` """ # Table configuration PRE_COLUMN_NAMES = ["Model", "Organization", "Energy Conserving", "Training Set"] OC20_PRE_COLUMN_NAMES = ["Model", "Organization", "Energy Conserving", "Total Energy Model", "Training Set"] POST_COLUMN_NAMES = ["Submission date"] OMOL_TYPES = ["markdown", "str", "bool", "str"] OC20_TYPES = ["markdown", "str", "bool", "bool", "str"] def model_hyperlink(model_link: str, paper_link: str, model_name: str) -> str: """Create a hyperlink for model names in the leaderboard.""" # Check if we have valid links has_model_link = model_link and model_link.strip() != "" has_paper_link = paper_link and paper_link.strip() != "" if not has_model_link and not has_paper_link: return model_name if has_model_link and not has_paper_link: return f'{model_name}' if not has_model_link and has_paper_link: return f'{model_name} πŸ“•' return f'{model_name} πŸ“•'