Welcome to IBM's series of large foundation models for sustainable materials. Our models span a variety of representations and modalities, including SMILES, SELFIES, 3D atom positions, 3D density grids, molecular graphs, and other formats. These models are designed to support and advance research in materials science and chemistry.

We strongly believe in the power of collaboration and community-driven development to propel AI forward. As such, we will be releasing our latest open innovations on this IBM GitHub organization page, with model weights available on our HuggingFace organization HuggingFace Link. We hope that the AI community will find our efforts useful and that our models help advance research and innovation in materials science.

The structure of IBM's materials family of foundation models is organized as follows:

materials/
├── smi-ted
├── selfie-ted
├── 3dgrid-vqgan
├── ...  

Each folder represents a different chemical representation and architecture type. The repository will be continuously updated with new models, improvements, and additional documentation.

To get started with our models, you can clone the repository and explore the available models. Detailed documentation and example notebooks are provided in each model's folder to help you understand how to use them effectively.

git clone https://github.com/IBM/materials.git

We welcome contributions from the community! If you have any ideas, improvements, or new models you'd like to share, please feel free to contact.

For any questions, suggestions, or feedback, please open an issue on GitHub or reach out to us directly through our contact information: [email protected] or [email protected].