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cond-mat.mtrl-sci2025★ 2 cited
Discovery and recovery of crystalline materials with property-conditioned transformers
Cyprien Bone, Matthew Walker, Bradley A. A. Martin +6
Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing…
cond-mat.mtrl-sci2023
Crystal Structure Generation with Autoregressive Large Language Modeling
Luis M. Antunes, Keith T. Butler, Ricardo Grau-Crespo
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating an…
cond-mat.mtrl-sci2021
Distributed Representations of Atoms and Materials for Machine Learning
Luis M. Antunes, Ricardo Grau-Crespo, Keith T. Butler
The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based repres…