Artificial Intelligence & Energy Materials Group
Cover Images
Selected Publications
- Developments of Machine Learning Models
"Chemically Inspired Convolutional Neural Network using Electronic Structure Representation"
Journal of Materials Chemistry A, 11, 10184 (2023) Link (Selected as Back Cover)
”Direction-based Graph Representation to Accelerate Stable Catalysts Discovery“
Chemistry of Materials, 35, 1,63 (2023) Link
”Atomic Structure-free Representation of Active Motifs for Expedited Catalyst Discovery”
Journal of Chemical Information and Modeling, 61, 4514 (2021) Link
"Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High Throughput Screening of Catalysts"
The Journal of Physical Chemistry Letters,10, 15, 4401 (2019) Link
- Applications of Machine Learning and DFT Calculations for Materials Discovery
"Data-driven Discovery of Electrocatalysts for CO2 Reduction using Active Motifs-based Machine Learning"
Nature Communications, 14, 7303 (2023) Link
"Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis through Active Motif Screening"
ACS Catalysis, 11, 2483 (2021) Link
”Electrochemical Hydrogen Peroxide Synthesis from Selective Oxygen Reduction over Metal Selenide Catalysts”
Nano Letters, 22, 1257 (2022) Link (Selected as Cover)
"Toward a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning"
ACS Catalysis, 5, 7651 (2019) Link
- Computational Simulations to Understand Experimental Results
”Geometric Tuning of Single-Atom FeN4 Sites via Edge-Generation Enhances Multi-Enzymatic Properties”
Advanced Materials, 2207666 (2023) Link
”Facet-defined Strain-free Spinel Oxide for Oxygen Reduction Electrocatalysis”
Nano Letters, 22, 3636 (2022) Link
”Atomic Structure Modification of Fe‒N‒C Catalysts via Morphology Engineering of Graphene for Enhanced Conversion Kinetics of Lithium–Sulfur Batteries”
Advanced Functional Materials, 2110857 (2022) Link
”Structural Insights into Multi-metal Spinel Oxide Nanoparticles for Boosting Oxygen Reduction Electrocatalysis”
Advanced Materials, 2107868 (2022) Link (Selected as Back Cover)
”Confined Local Oxygen Gas Promotes Electrochemical Water Oxidation to Hydrogen Peroxide”
Nature Catalysis, 3, 125 (2020) Link
”Highly Selective Oxygen Reduction to Hydrogen Peroxide on Transition Metal Single Atom Coordination”
Nature Communications, 10, 3997 (2019) Link