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cond-mat.mtrl-sci2026
An LLM agent for end-to-end computational materials discovery
Chen Yuntong, Huang Ju, Liu Yu +8
Coordinating multi-scale tasks is an effective strategy for computational materials discovery, yet the diverse algorithms and tools involved make this process highly challenging. H…
cond-mat.mtrl-sci2026
Chemically Meaningful Textualization Enables Explainable Validation of Metal-Organic Frameworks by Large Language Models
Guobin Zhao, Xiao-Yan Li
Computation-ready metal-organic framework (MOF) databases are essential for high-throughput screening, yet many reported crystal structures remain chemically unreasonable or disord…