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cond-mat.mtrl-sci2025
Introducing physics-informed generative models for targeting structural novelty in the exploration of chemical space
Andrij Vasylenko, Federico Ottomano, Christopher M. Collins +3
Discovering materials with new structural chemistry is key to achieving transformative functionality. Generative artificial intelligence offers a scalable route to propose candidat…
cond-mat.mtrl-sci2023
Inferring energy-composition relationships with Bayesian optimization enhances exploration of inorganic materials
Andrij Vasylenko, Benjamin Asher, Chris C. Collins +4
Computational exploration of the compositional spaces of materials can provide guidance for synthetic research and thus accelerate the discovery of novel materials. Most approaches…