3 papers
cond-mat.mtrl-sci2026
InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery
Wen-Kao Li, Ze-Feng Gao, Peng-Jie Guo +2
Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction perform…
cs.AI2026
PhononBench-MP40: a spectrum-resolved benchmark dataset for phonon stability
Wen-Kao Li, Ze-Feng Gao, Zhong-Yi Lu
Imaginary phonon modes remain a practical bottleneck in computational materials screening because otherwise plausible structures can be locally dynamically unstable under a chosen…
cond-mat.mtrl-sci2025
PhononBench:A Large-Scale Phonon-Based Benchmark for Dynamical Stability in Crystal Generation
Xiao-Qi Han, Ze-Feng Gao, Wen-Kao Li +2
In recent years, generative artificial intelligence has made significant advances in the design of crystalline materials, giving rise to approaches based on graph neural networks,…