1.6k citations · 5.7k across the 21 of their papers we have counts for
21 papers
The Intercalation Chemistry of the Disordered RockSalt Li3V2O5 Anode from Cluster Expansions and Machine Learning Interatomic Potentials
Xingyu Guo, Chi Chen, Shyue Ping Ong
Disordered rocksalt (DRX) Li3V2O5 is a promising candidate for anode in rechargeable lithium-ion batteries because of its ideal low voltage, high rate capability, and superior cycl…
Multi-scale Investigation of Chemical Short-Range Order and Dislocation Glide in the MoNbTi and TaNbTi Refractory Multi-Principal Element Alloys
Hui Zheng, Lauren T. W. Fey, Xiang-Guo Li +6
Refractory multi-principal element alloys (RMPEAs) are promising materials for high-temperature structural applications. Here, we investigate the role of chemical short-range order…
A Universal Graph Deep Learning Interatomic Potential for the Periodic Table
Chi Chen, Shyue Ping Ong
Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a fundamental input for atomistic simulations. However, existing IAPs are either fitted to…
A Universal Machine Learning Model for Elemental Grain Boundary Energies
Weike Ye, Hui Zheng, Chi Chen +1
The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk…
Recent Advances and Applications of Deep Learning Methods in Materials Science
Kamal Choudhary, Brian DeCost, Chi Chen +10
Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data mo…
Accelerating Materials Discovery with Bayesian Optimization and Graph Deep Learning
Yunxing Zuo, Mingde Qin, Chi Chen +4
Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equi…