Peer-Reviewed Journal Articles
Crystal Structure Prediction of Inorganic Materials: a Benchmark and Modern Evaluation
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya Siriwardane, Meiling Xu, Chris Wolverton, Jianjun Hu
Advanced Intelligent Discovery (2026, accepted)
Data-Driven Topological Analysis of Polymorphic Crystal Structures
Sourin Dey, Nicholas Miklaucic, Sadman Sadeed Omee, Rongzhi Dong, Lai Wei, Qinyang Li, Nihang Fu, Jianjun Hu
The Journal of Physical Chemistry C 130, no. 11 (2026): 4166-4176
TCSP 2.0: Template Based Crystal Structure Prediction with Improved Oxidation State Prediction and Chemistry Heuristics
Lai Wei, Rongzhi Dong, Nihang Fu, Sadman Sadeed Omee, Jianjun Hu
Computational Materials Science 261 (2026): 114317
Crystal Composition Transformer: Self-Learning Neural Language Model for Generative and Tinkering Design of Materials
Lai Wei, Qinyang Li, Yuqi Song, Stanislav Stefanov, Rongzhi Dong, Nihang Fu, Edirisuriya MD Siriwardane, Fanglin Chen, Jianjun Hu
Advanced Science (2024): 2304305
Towards quantitative evaluation of crystal structure prediction performance
Lai Wei, Qin Li, Sadman Sadeed Omee, Jianjun Hu
Computational Materials Science 235 (2024): 112802
Probabilistic generative transformer language models for generative design of molecules
Lai Wei, Nihang Fu, Yuqi Song, Qian Wang, Jianjun Hu
Journal of Cheminformatics 15, no. 1 (2023): 88
TCSP: a Template-Based Crystal Structure Prediction Algorithm for Materials Discovery
Lai Wei, Nihang Fu, Edirisuriya MD Siriwardane, Wenhui Yang, Sadman Sadeed Omee, Rongzhi Dong, Rui Xin, Jianjun Hu
Inorganic Chemistry 61, no. 22 (2022): 8431-8439
Physics-Guided Dual Self-Supervised Learning for Structure-Based Material Property Prediction
Nihang Fu, Lai Wei, Jianjun Hu
The Journal of Physical Chemistry Letters 15, no. 10 (2024): 2841-2850
Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm
Sadman Sadeed Omee, Lai Wei, Ming Hu, Jianjun Hu
Journal of Materials Informatics 4, no. 2 (2024)
Polymorphism crystal structure prediction with adaptive space group diversity control
Sadman Sadeed Omee, Lai Wei, Sourin Dey, Jianjun Hu
Advanced Science (2025): e10792
Global mapping of structures and properties of crystal materials
Qinyang Li, Rongzhi Dong, Nihang Fu, Sadman Sadeed Omee, Lai Wei, Jianjun Hu
Journal of Chemical Information and Modeling 63, no. 12 (2023): 3814-3826
Material transformers: deep learning language models for generative materials design
Nihang Fu, Lai Wei, Yuqi Song, Qinyang Li, Rui Xin, Sadman Sadeed Omee, Rongzhi Dong, Edirisuriya M. Dilanga Siriwardane, Jianjun Hu
Machine Learning: Science and Technology 4, no. 1 (2023): 015001
Predicting Lattice Vibrational Frequencies Using Deep Graph Neural Networks
Nghia Nguyen, Steph-Yves V. Louis, Lai Wei, Kamal Choudhary, Ming Hu, Jianjun Hu
ACS Omega 7, no. 30 (2022): 26641-26649
Scalable deeper graph neural networks for high-performance materials property prediction
Sadman Sadeed Omee, Steph-Yves Louis, Nihang Fu, Lai Wei, Sourin Dey, Rongzhi Dong, Qinyang Li, Jianjun Hu
Patterns 3, no. 5 (2022): 100491
DeepXRD, a Deep Learning Model for Predicting XRD spectrum from Material Composition
Rongzhi Dong, Yong Zhao, Yuqi Song, Nihang Fu, Sadman Sadeed Omee, Sourin Dey, Qinyang Li, Lai Wei, Jianjun Hu
ACS Applied Materials and Interfaces 14, no. 35 (2022): 40102-40115
MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art
Jianjun Hu, Stanislav Stefanov, Yuqi Song, Sadman Sadeed Omee, Steph-Yves Louis, Edirisuriya MD Siriwardane, Yong Zhao, Lai Wei
npj Computational Materials 8, no. 1 (2022): 65
Preprints & Manuscripts Under Review
AlphaCrystal-II: Distance matrix based crystal structure prediction using deep learning
Yuqi Song, Rongzhi Dong, Lai Wei, Qin Li, Jianjun Hu
arXiv preprint arXiv:2404.04810 (2024)
Facet: highly efficient E(3)-equivariant networks for interatomic potentials
Nicholas Miklaucic, Lai Wei, Rongzhi Dong, Nihang Fu, Sadman Sadeed Omee, Qingyang Li, Sourin Dey, Victor Fung, Jianjun Hu
arXiv preprint arXiv:2509.08418 (2025)
In context learning Foundation models for Materials Property Prediction with Small datasets
Qinyang Li, Rongzhi Dong, Nicholas Miklaucic, Jeffrey Hu, Sadman Sadeed Omee, Lai Wei, Sourin Dey, Ming Hu, Jianjun Hu
arXiv preprint arXiv:2601.00133 (2025)