content.py

# HTML title for the application
TITLE = """<h1 align="center" id="space-title">FAIR Chemistry Leaderboard</h1>"""

# Main introduction text
INTRODUCTION_TEXT = """
# Welcome to the FAIR Chemistry Leaderboard! 🧪

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)** dataset—a diverse, high-quality collection that uniquely combines elemental, chemical, and structural diversity.

📖 **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

## 📋 Getting Started

Ready to submit your model? Check out our steps for running benchmarks and generating prediction files:

🔗 **[Submission Documentation](https://fair-chem.github.io/omol/)**
"""

# OC20 introduction text
OC20_INTRODUCTION_TEXT = """
## ⚗️ OC20

This leaderboard evaluates performance on the **Open Catalyst 2020 (OC20)** dataset—a large-scale dataset for catalyst discovery containing DFT relaxations across a wide variety of adsorbate-catalyst combinations.

📖 **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

🔗 **[Submission Documentation](https://fair-chem.github.io/oc20-1/)**
"""

# Submission instructions
SUBMISSION_TEXT = """
## How to Submit

### To submit your model predictions:

- **📝 Step 1:** Generate prediction files for the appropriate task (see [here](https://fair-chem.github.io/summary-5/) for details)
- **🔐 Step 2:** Sign in with Hugging Face
- **📋 Step 3:** Fill in the submission metadata (name, organization, contact info, etc.)
- **🎯 Step 4:** Select the evaluation type that matches your prediction file
- **📤 Step 5:** Upload your file and click Submit Eval
- **⏱️ Step 6:** Wait for the evaluation to complete and see the "✅" message in the Status bar

**📊 Submission Limits:** Users are limited to **5 successful submissions per month** for each evaluation type.

### ⚠️ Important Notes:
- ✅ **File Format:** Ensure your prediction file format matches the expected format for the selected evaluation (.npz for S2EF and .json for Evaluations)
- 🔐 **Privacy:** Your email will be stored privately and only used for communication regarding your submission
- 📈 **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
- 🗑️ **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

### 💬 Need Help?
This leaderboard is actively being developed and we welcome any feedback and contributions!

**📞 Contact us:**
- 🔗 [GitHub Issues](https://github.com/facebookresearch/fairchem)
- 💬 [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'<a target="_blank" href="{model_link}" style="color: var(--link-text-color); text-decoration: underline;text-decoration-style: dotted;" title="Download model">{model_name}</a>'

    if not has_model_link and has_paper_link:
        return f'{model_name} <a target="_blank" href="{paper_link}" style="color: var(--link-text-color); text-decoration: underline;text-decoration-style: dotted;" title="Read paper">📕</a>'

    return f'<a target="_blank" href="{model_link}" style="color: var(--link-text-color); text-decoration: underline;text-decoration-style: dotted;" title="Download model">{model_name}</a> <a target="_blank" href="{paper_link}" style="color: var(--link-text-color); text-decoration: underline;text-decoration-style: dotted;" title="Read paper">📕</a>'