Materials innovation is crucial for technological breakthroughs, as demonstrated by the discovery of lithium cobalt oxide, which underpins current lithium-ion batteries that power mobile phones and electric cars. Materials innovation is also essential for efficient solar cells, economical batteries for energy storage, and CO2 recycling adsorbents. Traditionally, finding new materials involves costly trial-and-error, but computational screening has sped up this process by evaluating extensive materials databases. MatterGen, detailed in a Nature paper, presents a novel approach to materials discovery using generative AI. Instead of screening materials, MatterGen directly creates them based on specific application requirements, making it possible to design materials with various desired properties. This generative AI tool supports efficient exploration beyond well-known materials. MatterGen uses a diffusion model operating on material 3D geometries, generating structures by adjusting the positions and elements in a random setup. It's trained with data from 608, 000 stable materials and can be fine-tuned with labeled datasets to generate novel materials tailored to chemistry, symmetry, and various properties. Unlike traditional screening, MatterGen accesses unexplored materials and continues to generate novel candidates with specific traits. To address compositional disorder—where atoms swap sites within a material—MatterGen introduces a new structure-matching algorithm.

This algorithm redefines novelty by assessing whether structures represent variations of the same compositionally disordered template. Experimental validation involved synthesizing a new material, TaCr2O6, which showed results closely aligning with MatterGen's predictions. MatterGen complements the AI emulator MatterSim, forming a "flywheel" that accelerates both simulation and exploration of materials, potentially enhancing applications in batteries, magnets, and fuel cells. The MatterGen model, source code, and data are publicly released under the MIT license. Looking ahead, continued work with collaborators, such as at the Johns Hopkins University Applied Physics Laboratory, aims to realize MatterGen's full potential. This project emerged from teamwork at Microsoft Research AI for Science, involving a diverse group of researchers.