publications

2025

1. Applications of perovskite oxides for oxygen evolution and oxygen reduction reactions in alkaline media

   Huimin Wang, Junfang Cheng, Hao Chen, and 8 more authors

   Energy Reviews, Jun 2025
2. Active Learning-Based Prediction of Drug Combination Efficacy

   Song Jin, Xinyu Li, Guangze Yang, and 4 more authors

   ACS Nano, Apr 2025

2024

1. Machine Learning Big Data Set Analysis Reveals C–C Electro-Coupling Mechanism

   Haobo Li, Xinyu Li, Pengtang Wang, and 4 more authors

   Journal of the American Chemical Society, Aug 2024
2. Machine Learning‐Driven Selection of Two‐Dimensional Carbon‐Based Supports for Dual‐Atom Catalysts in CO2 Electroreduction

   Zhen Tan, Xinyu Li, Yanzhang Zhao, and 3 more authors

   ChemCatChem, Oct 2024
3. Computationally guided design and synthesis of dual‐drug loaded polymeric nanoparticles for combination therapy

   Song Jin, Zhenwei Lan, Guangze Yang, and 4 more authors

   Aggregate, Jun 2024

2023

1. A graph neural network model with local environment pooling for predicting adsorption energies

   Xinyu Li, Raymond Chiong, Zhongyi Hu, and 1 more author

   Computational and Theoretical Chemistry, Jun 2023
2. C2+ Selectivity for CO2 Electroreduction on Oxidized Cu-Based Catalysts

   Haobo Li, Yunling Jiang, Xinyu Li, and 4 more authors

   Journal of the American Chemical Society, Jun 2023
3. A Computational Approach for Mapping Electrochemical Activity of Multi-Principal Element Alloys

   Jodie A Yuwono, Xinyu Li, Tyler D Doležal, and 4 more authors

   npj Materials Degradation, Jun 2023
4. Active-Learning Accelerated Computational Screening of A2B@NG Catalysts for CO2 Electrochemical Reduction

   Xinyu Li, Haobo Li, Zhen Zhang, and 3 more authors

   Nano Energy, Jun 2023
5. Discovery of Graphene Growth Alloy Catalysts Using High-Throughput Machine Learning

   Xinyu Li, Javen Qinfeng Shi, and Alister J Page

   Nano Letters, Jun 2023
6. Hydrogen bonding in perovskite solar cells

   Liangyou Lin, Timothy W Jones, Terry Chien-Jen Yang, and 8 more authors

   Matter, Jun 2023

2021

1. Group and period-based representations for improved machine learning prediction of heterogeneous alloy catalysts

   Xinyu Li, Raymond Chiong, and Alister J Page

   The Journal of Physical Chemistry Letters, Jun 2021
2. Low-cost Pt alloys for heterogeneous catalysis predicted by density functional theory and active learning

   Xinyu Li, Raymond Chiong, Zhongyi Hu, and 1 more author

   The Journal of Physical Chemistry Letters, Jun 2021

2019

1. Improved representations of heterogeneous carbon reforming catalysis using machine learning

   Xinyu Li, Raymond Chiong, Zhongyi Hu, and 2 more authors

   Journal of chemical theory and computation, Jun 2019

2017

1. Graphene foam decorated with ceria microspheres as a flexible cathode for foldable lithium-air batteries

   Yuexing Jiang, Junfang Cheng, Lu Zou, and 6 more authors

   ChemCatChem, Jun 2017
2. Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

   Xiaofeng Yang, Zongbao Li, Xinyu Li, and 5 more authors

   RSC advances, Jun 2017
3. First-principles study of the initial oxygen reduction reaction on stoichiometric and reduced CeO 2 (111) surfaces as a cathode catalyst for lithium–oxygen batteries

   Xinyu Li, Zongbao Li, Xiaofeng Yang, and 5 more authors

   Journal of Materials Chemistry A, Jun 2017

2016

1. In-situ growth of CeO2 nanoparticles on N-doped reduced graphene oxide for anchoring Li2O2 formation in lithium-oxygen batteries

   Yuexing Jiang, Junfang Cheng, Lu Zou, and 5 more authors

   Electrochimica Acta, Jun 2016