140 citations · 267 across the 5 of their papers we have counts for
5 papers
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…
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…
Data-Driven Prediction of Complex Crystal Structures of Dense Lithium
Xiaoyang Wang, Zhenyu Wang, Pengyue Gao +6
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense…
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…
A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction
Xuecheng Shao, Jian Lv, Peng Liu +5
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization…