Xiao-Yan Li

Chemically Meaningful Textualization Enables Explainable Validation of Metal-Organic Frameworks by Large Language Models

Computation-ready metal-organic framework (MOF) databases are essential for high-throughput screening, yet many reported crystal structures remain chemically unreasonable or disordered, compromising simulation fidelity. Existing validation approaches can identify non-computation-ready structures, but they often rely on...