The mission

LeMaterial is an open-science initiative dedicated to advancing materials research by providing harmonized data, useful tools, ML models, and various other collaborative resources. Our mission is to drive progress at the intersection of materials science and machine learning (ML), opening new opportunities to uncover novel materials and explore chemical spaces with unprecedented depth.

In materials science, the integration of ML with large databases of quantum chemical calculations has revolutionized high-throughput screening and accelerated the discovery of new materials. However, progress is often hindered by fragmented datasets that differ in format, scope, and parameters, making data integration and analysis challenging.

Through collaborative efforts, LeMaterial provides the largest harmonized dataset with compatible and standardized calculations, merging the most prominent material datasets, including Materials Project, Alexandria and OQMD. to deduplicate data and evaluate the novelty of generated materials.

LeMaterial also proposed well-benchmarked hashing function to deduplicate data and evaluate the novelty of generated materials. These contributions serve as critical resources for the materials and AI4Science community.

LeMaterial invites researchers from diverse domains to address those challenges and collaborate on further research topics such as :

• Contributing to integrating new datasets (eg. trajectories, surfaces, reactions) and new properties
• Developing predictive and generative ML models, for various purposes
• Expanding analytical tools for chemical exploration
• Shaping evaluation benchmarks, such as leaderboards for generative models

LeMaterial project operates in the spirit of Open Science. All datasets, models and tools are developed collectively and released under permissive licenses, ensuring accessibility to the entire community. While the project benefits from corporate support from Entalpic and Hugging Face (e.g. hosting datasets and compute), technical governance is driven by open working groups to ensure community collaboration and inclusivity.

Further reading#

• Explore our blogpost for more details on the LeMaterial!