3 papers
cond-mat.mtrl-sci2025
Bridging Theory and Experiment in Materials Discovery: Machine-Learning-Assisted Prediction of Synthesizable Structures
Yu Xin, Peng Liu, Zhuohang Xie +6
Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experi…
cond-mat.mtrl-sci2024
Deep learning generative model for crystal structure prediction
Xiaoshan Luo, Zhenyu Wang, Pengyue Gao +4
Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in na…
physics.comp-ph2021
Stabilization of S3O4 at High Pressure-Implications for the Sulfur Excess Paradox
Siyu Liu, Pengyue Gao, Andreas Hermann +5
The geological conundrum of sulfur excess refers to the finding that predicted amounts of sulfur, in the form of SO2, discharged in volcanic eruptions much exceeds the sulfur avail…