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cond-mat.mtrl-sci2026
Beyond Structure: Revolutionising Materials Discovery via AI-Driven Synthesis Protocol-Property Relationships
Guillaume Lambard
The current structure-centric paradigm in artificial intelligence (AI)-driven materials discovery, despite delivering thousands of candidate structures, is stalling at a critical b…
cond-mat.mtrl-sci2026
Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation
Auguste de Lambilly, Vladimir Baturin, David Portehault +4
Generative diffusion models have emerged as powerful tools for the discovery of inorganic crystal structures, yet steering their sampling process toward user-defined physical and c…