A Cartesian-3j Framework for Machine Learning Interatomic Potentials
Proceedings of the 43rd International Conference on Machine Learning
Research output
Publications
Research publications by Wenbo Xie and collaborators, including work carried out before the group was established at City University of Hong Kong.
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Published Research
24 published papers2026
Dynamic Active Sites in Zinc-chromium Oxides for Syngas Conversion
Chem Catalysis
Smarter Data: Rethinking Data Generation for Machine Learning Potentials in Heterogeneous Catalysis
JACS Au
Hitchhikers Guide To Training More General Machine Learning Potentials in Heterogeneous Catalysis
Journal of Chemical Theory and Computation
From Pretrained to Precision: Fine-Tuning Universal Interatomic Potentials for Accurate Catalytic Reaction Simulations
Journal of Chemical Theory and Computation
First Principles Identification of Active Sites in Heterogeneous Catalysis: A Case Study on ZnxCryOz for Syngas Conversion
Angewandte Chemie International Edition
2025
General Reactive Element-based Machine Learning Potentials for Heterogeneous Catalysis
Nature Catalysis
Integrating First-Principles Calculations and Diffusion-Based Generative Models to Unveil Optimal Metal-Doped Oxides for Syngas Conversion
Catalysis Science & Technology
First-Principles Study on the Activation Mechanism during CO2 Hydrogenation Utilizing the ZnZrO Catalytic System
The Journal of Physical Chemistry C
2024
Reversible Hydrogen Spillover at the Atomic Interface for Efficient Alkaline Hydrogen Evolution
Energy & Environmental Science
Leveraging Machine Learning Potentials for In-situ Searching of Active sites in Heterogeneous Catalysis
Precision Chemistry
Comprehensive Understanding of Ethylene Epoxidation on Copper Catalysts: A Microkinetic Study with Coverage Effects
Catalysis Science & Technology
2023
Unravelling the Impact of Metal Dopants and Oxygen Vacancies on Syngas Conversion over Oxides: A Machine Learning-Accelerated Study of CO Activation on Cr-Doped ZnO Surfaces
ACS Catalysis
Insights into Coverage-affected Selective Catalytic Oxidation of Ethylene on Ag (111) from Comprehensive Microkinetic Analyses
Catalysis Science & Technology
Comprehensive Study of Oxygen Vacancies on the Catalytic Performance of ZnO for CO/H2 Activation Using Machine Learning-accelerated First-principles Simulations
ACS Catalysis
2022
Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling
Accounts of Chemical Research
Discovery of a New Solvent Co-Catalyzed Mechanism in Heterogeneous Catalysis: A First-Principles Study with Molecular Dynamics on Acetaldehyde Hydrogenation on Birnessite
JACS Au
Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-based Grand-Canonical Monte Carlo
ACS Catalysis
Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100)
The Journal of Physical Chemistry C
2021
Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd (111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics
ACS Catalysis
Revealing the Importance of Kinetics in N-coordinated Dual-metal Sites Catalyzed Oxygen Reduction Reaction
Journal of Catalysis
Influence of Surface Defects on Activity and Selectivity: a Quantitative Study of Structure Sensitivity of Pd Catalysts for Acetylene Hydrogenation
Catalysis Science & Technology
2015
Kinetic Isotope Effect of the 16O + 36O2 and 18O + 32O2 Isotope Exchange Reactions: Dominant Role of Reactive Resonances Revealed by an Accurate Time-dependent Quantum Wavepacket Study
The Journal of Chemical Physics
State-to-state Reaction Dynamics of 18O + 32O2 Studied by a Time-dependent Quantum Wavepacket Method
The Journal of Chemical Physics
Preprints
Manuscripts shared before peer-reviewed publicationThrough the Looking-Glass: Efficient Parity-Complete Learning via Local O(2) Frames
arXiv
Edge Cluster Expansion with Radial Rotary Attention for Interatomic Potentials
arXiv
Spectral/Spatial Tensor Atomic Cluster Expansion with Universal Embeddings in Cartesian Space
arXiv
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