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Generative AI for atomistic nanomaterial reconstruction: from static structures to conditioned ensembles

Computational materials agents: from task demonstrations to executable scientific workflows

AI agents accelerate catalyst discovery for ultrafast water purification

Computational Nutrition 2.0: an algorithmic frontier for AI agents

AI agents for MOFs and COFs discovery

Development of AI-eChemist Laboratory

Battery material databases in the age of AI agents

Decoding MOF structures from powder diffraction with generative AI

MatterChat: how a structure-aware multimodal LLM bridges atomic structures and scientific reasoning in materials science

From execution loop to reasoning loop in autonomous materials research

From unstructured to structured: opportunities, risks and engineering practices for LLM-based data extraction in chemistry and materials

A closed-loop universal catalyst design workflow ready for AI agents