Ryotaro Okabe, Mouyang Cheng, Abhijatmedhi Chotrattanapituk et al.
Billions of organic molecules are known, but only a tiny fraction of the functional inorganic materials have been discovered, a particularly relevant problem to the community searching for new quantum materials. Recent advancements in machine-learning-based generative models, particularly diffusion models, show great promise for generating new, stable materials. However, integrating geometric patterns into materials generation remains a challenge. Here, we introduce Structural Constraint Integration in the GENerative model (SCIGEN). Our approach can modify any trained generative diffusion model by strategic masking of the denoised structure with a diffused constrained structure prior to each diffusion step to steer the generation toward constrained outputs. Furthermore, we mathematically prove that SCIGEN effectively performs conditional sampling from the original distribution, which is crucial for generating stable constrained materials. We generate eight million compounds using Archimedean lattices as prototype constraints, with over 10% surviving a multi-staged stability pre-screening. High-throughput density functional theory (DFT) on 26,000 survived compounds shows that over 50% passed structural optimization at the DFT level. Since the properties of quantum materials are closely related to geometric patterns, our results indicate that SCIGEN provides a general framework for generating quantum materials candidates.
Claudio Zeni, Robert Pinsler, Daniel Zügner et al. · cambridge
The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.
Large Question-and-Answer (Q&A) platforms support diverse knowledge curation on the Web. While researchers have studied user behavior on the platforms in a variety of contexts, there is relatively little insight into important by-products of user behavior that also encode knowledge. Here, we analyze and model the macroscopic structure of tags applied by users to annotate and catalog questions, using a collection of 168 Stack Exchange websites. We find striking similarity in tagging structure across these Stack Exchange communities, even though each community evolves independently (albeit under similar guidelines). Using our empirical findings, we develop a simple generative model that creates random bipartite graphs of tags and questions. Our model accounts for the tag frequency distribution but does not explicitly account for co-tagging correlations. Even under these constraints, we demonstrate empirically and theoretically that our model can reproduce a number of statistical properties of the co-tagging graph that links tags appearing in the same post.