2 papers
cond-mat.dis-nn2026
Orbital-interaction-aware deep learning model for efficient surface chemistry simulations
Zhihao Zhang, Xiao-Ming Cao
Deep learning has advanced efficient chemical process simulations on the surfaces, accelerating high-throughput materials screening and rational design in heterogeneous catalysis,…
cs.LG2025
Accelerating High-Throughput Catalyst Screening by Direct Generation of Equilibrium Adsorption Structures
Songze Huo, Xiao-Ming Cao
The adsorption energy serves as a crucial descriptor for the large-scale screening of catalysts. Nevertheless, the limited distribution of training data for the extensively utilise…