3 papers
cond-mat.mtrl-sci2026
Data-model Coevolution as the Architectural Principle for AI-Native Materials Databases
Fengyu Xie, Ruoyu Wang, Taoyuze Lv +3
AI-native approaches are reshaping computational materials discovery into iterative data-model coevolution cycles. However, most existing materials databases remain fundamentally d…
cond-mat.mtrl-sci2026
AtomWorld: A Benchmark for Evaluating Spatial Reasoning in Large Language Models on Crystalline Materials
Taoyuze Lv, Alexander Chen, Fengyu Xie +7
Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchma…
cond-mat.mtrl-sci2025
EAC-Net: Predicting real-space charge density via equivariant atomic contributions
Xuejian Qin, Taoyuze Lv, Zhicheng Zhong
Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computation…