Microsoft's MatterGen AI Model Uses 3D Geometry for Novel Materials Discovery

Jan 16, 2025, 01:14 PM

Microsoft researchers have introduced MatterGen, a generative AI model designed to revolutionize materials discovery by directly generating novel materials based on specific design prompts. Published in Nature, MatterGen utilizes a diffusion model that operates on the 3D geometry of materials, enabling the creation of materials tailored to specific needs such as efficient solar cells or CO2 recycling. The model outperforms traditional screening methods by exploring a larger space of unknown materials and can generate materials with desired chemical, mechanical, electronic, or magnetic properties. MatterGen has been trained on extensive databases and has demonstrated its capabilities through experimental synthesis of a novel material, TaCr2O6, which aligns with the model's predictions. Microsoft is making the source code of MatterGen available to the public under the MIT license to foster further development and validation in collaboration with external partners.