Editorial Board

Hao Li

li.hao.b8@tohoku.ac.jp

Distinguished Professor, Digital Catalysis & Battery Lab (DigCat & DigBat), Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai, Japan.

Research Interests:  AI for materials; Catalysis theory; Digital catalysis; Machine learning; Density functional theory

Research Interests: AI for materials; Catalysis theory; Digital catalysis; Machine learning; Density functional theory

Xiaoguang Duan

Professor, School of Chemical Engineering and Advanced Materials, The University of Adelaide, Adelaide, Australia.

Research Interests:  materials; Catalysis; DFT; environment; nanotechnologies

Research Interests: materials; Catalysis; DFT; environment; nanotechnologies

Graeme A. Henkelman

Professor, Department of Chemistry and the Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas, USA.

Research Interests:  Machine Learning, computational chemistry, catalysis, transition state theory, density functional theory

Research Interests: Machine Learning, computational chemistry, catalysis, transition state theory, density functional theory

Jianjun Liu

Researcher, Institute of Silicate Science, Chinese Academy of Sciences, Shanghai, China.

Research Interests:  System development of intelligent materials scientists, and their application in new material screening and process optimization; Development of computational electrochemistry methods; New material design; Preparation and application of electrochemical energy storage (battery and electrocatalysis) materials

Research Interests: System development of intelligent materials scientists, and their application in new material screening and process optimization; Development of computational electrochemistry methods; New material design; Preparation and application of electrochemical energy storage (battery and electrocatalysis) materials

Tongliang Liu

Director, Sydney AI Centre, University of Sydney, Sydney, Australia.

Research Interests:  Trustworthy AI; multi-modality learning; AI for science (electrochemistry).

Research Interests: Trustworthy AI; multi-modality learning; AI for science (electrochemistry).

Aloysius Soon

Professor, Department of Materials Science & Engineering, Yonsei University, Seoul, South Korea.

Research Interests:  Density-functional theory; Theoretical surface and interface science; Digital materials design; Artificial/Natural intelligence algorithms for materials optimization

Research Interests: Density-functional theory; Theoretical surface and interface science; Digital materials design; Artificial/Natural intelligence algorithms for materials optimization

Weijie Yang

Associate Professor, Department of Power Engineering, North China Electric Power University,Baoding, Hebei, China.

Research Interests:  AI Agent for energy and catalysis materials; Hydrogen Energy; Digital Hydrogen Database and AI Agent

Research Interests: AI Agent for energy and catalysis materials; Hydrogen Energy; Digital Hydrogen Database and AI Agent

Jun Li

Professor, Department of Chemistry, Tsinghua University, Beijing, China.

Research Interests:  Theoretical and computational chemistry; quantum chemistry of rare earth and actinide heavy elements; computational catalytic chemistry

Research Interests: Theoretical and computational chemistry; quantum chemistry of rare earth and actinide heavy elements; computational catalytic chemistry

Jianxin Xie

Professor, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing, China.

Research Interests:  Solidification and deformation controlling of materials; Preparation and processing of advanced composite materials; Intelligent preparation and processing technology of materials; Metal extrusion theory and technology; Key theories and technologies of material genome engineering

Research Interests: Solidification and deformation controlling of materials; Preparation and processing of advanced composite materials; Intelligent preparation and processing technology of materials; Metal extrusion theory and technology; Key theories and technologies of material genome engineering

Jinlong Yang

Professor, Tongji University，Shanghai, China.

Research Interests:  Calculational chemistry

Research Interests: Calculational chemistry

Tong-Yi Zhang

Materials Genome Institute, Shanghai University, Shanghai, China.
Department of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology (Guangzhou), Guangzhou, Guangdong, China.

Research Interests:  Mechanical properties of materials; Micro/nanomechanics; Materials informatics; Mechanics informatics

Research Interests: Mechanical properties of materials; Micro/nanomechanics; Materials informatics; Mechanics informatics

Vitaly Alexandrov

Associate Professor, Chemical & Biomolecular Engineering, University of Nebraska–Lincoln, NE, USA.

Research Interests:  electronic-structure theory; ab initio molecular dynamics; computational electrochemistry; electrocatalysis; batteries; data science

Research Interests: electronic-structure theory; ab initio molecular dynamics; computational electrochemistry; electrocatalysis; batteries; data science

Benjamin W.J. Chen

Senior Research Scientist, Institute of High Performance Computing, Agency for Science, Technology and Research (A*STAR), Singapore.

Research Interests:  Machine Learning; Computational Catalysis; High Throughput; Multiscale Modeling; Materials Science

Research Interests: Machine Learning; Computational Catalysis; High Throughput; Multiscale Modeling; Materials Science

Zhongfang Chen

Professor, Department of Chemistry, University of Puerto Rico, Río Piedras Campus, San Juan, Puerto Rico, USA.

Research Interests:  Physical chemistry; computational chemistry; nanomaterials science; nanocatalysis; energy storage; energy conversion, green energy

Research Interests: Physical chemistry; computational chemistry; nanomaterials science; nanocatalysis; energy storage; energy conversion, green energy

Daojian Cheng

Professor, College of Chemical Engineering, Beijing University of Chemical Technology, Beijing, China.

Research Interests:  Structure descriptor; Catalyst design; Metal nanocatalysts; Electrocatalysts; Petrochemical catalysts

Research Interests: Structure descriptor; Catalyst design; Metal nanocatalysts; Electrocatalysts; Petrochemical catalysts

Eric jianfeng Cheng

Associate Professor, Core Research Cluster for Materials Science (CRC‑MS), Advanced Institute for Materials Research, Tohoku University, Sendai, Japan.

Research Interests:  Solid Electrolyte; Solid-state Batteries; Ceramics; Mechanical Properties; Al-Assisted Machine Learning

Research Interests: Solid Electrolyte; Solid-state Batteries; Ceramics; Mechanical Properties; Al-Assisted Machine Learning

Jun Cheng

Professor, Xiamen University, Xiamen, Fujian, China.

Research Interests:  Professor, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian, China.

Research Interests: Professor, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian, China.

Ikutaro Hamada

Associate Professor, Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, Osaka, Japan.

Research Interests:  Electronic structure theory; density functional theory; many body perturbation theory; surface science; electrochemistry

Research Interests: Electronic structure theory; density functional theory; many body perturbation theory; surface science; electrochemistry

Jeong Woo Han

Associate Professor, Department of Materials Science and Engineering, Seoul National University, Seoul, South Korea.

Research Interests:  Energy materials; rational design of novel catalyst; machine learning and data-driven multiscale design

Research Interests: Energy materials; rational design of novel catalyst; machine learning and data-driven multiscale design

Wenjing Hong

Professor, the College of Materials and Institute of Artificial Intelligence, Xiamen University, Xiamen, Fujian, China.

Research Interests:  Embodied AI for science；molecular science for AI

Research Interests: Embodied AI for science；molecular science for AI

Jingwei Hou

Associate Professor, School of Chemical Engineering and Advanced Materials, University of Queensland, Brisbane, Queensland, Australia.

Research Interests:  physical and chemical properties of microporous glass materials, realising efficient separation, catalysis and energy applications

Research Interests: physical and chemical properties of microporous glass materials, realising efficient separation, catalysis and energy applications

Bin Jiang

Professor, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui, China.

Research Interests:  Machine learning potential energy surface; Chemical Dynamics; Spectroscopy

Research Interests: Machine learning potential energy surface; Chemical Dynamics; Spectroscopy

Deen Jiang

Professor, School of Engineering, Vanderbilt University, Nashville, USA.

Research Interests:  Computational nanocatalysis for CO2 conversion; molecular simulations of chemical separations for carbon capture and critical materials; materials design for advanced batteries and organic-inorganic interfaces; data-driven machine learning discovery of functional ligands and materials

Research Interests: Computational nanocatalysis for CO2 conversion; molecular simulations of chemical separations for carbon capture and critical materials; materials design for advanced batteries and organic-inorganic interfaces; data-driven machine learning discovery of functional ligands and materials

YongJoo Kim

Associate Professor, Department of Materials Science and Engineering, Korea University, Seoul, South Korea.

Research Interests:  Active learning; high-entropy alloys; polymeric materials

Research Interests: Active learning; high-entropy alloys; polymeric materials

Jinyong Lee

Professor, Department of chemistry, Sungkyunkwan University, Suwon, South Korea.

Research Interests:  Protein misfolding; neurodegenerative disease; machine learning; computational materials science; elctrocatalysts, DFT

Research Interests: Protein misfolding; neurodegenerative disease; machine learning; computational materials science; elctrocatalysts, DFT

Jung-Hoon Lee

Adjunct Professor, KU-KIST Graduate School of Converging Science and Technology, Korea University, Seoul, South Korea.

Research Interests:  Condensed matter physics; DFT; ML; perovskites; MOFs

Research Interests: Condensed matter physics; DFT; ML; perovskites; MOFs

Limin Li

CEO, MatSource Co Itd., Suzhou, Jiangsu, China.

Research Interests:  Artificial Intelligence

Research Interests: Artificial Intelligence

Yafei Li

Professor, School of Chemistry and Materials Science, Nanjing Normal University, Nanjing, China.

Research Interests:  Electrocatalysis; reaction mechanisms; machine learning potential; metarials design

Research Interests: Electrocatalysis; reaction mechanisms; machine learning potential; metarials design

Yanjun Li

Professor, Norwegian University of Science and Technology, Trondheim, Norway.

Research Interests:  Physical metallurgy; solidification; phase transformation; modelling; aluminium alloys

Research Interests: Physical metallurgy; solidification; phase transformation; modelling; aluminium alloys

Sen Lin

Professor, College of Chemistry, Fuzhou University, Fuzhou, Fujian, China.

Research Interests:  Machine Learning for Catalysis; Data-Driven Catalyst Design; Reaction Dynamics Modeling; Surface Reaction Mechanisms; Heterogeneous Catalysis

Research Interests: Machine Learning for Catalysis; Data-Driven Catalyst Design; Reaction Dynamics Modeling; Surface Reaction Mechanisms; Heterogeneous Catalysis

Yanhui Liu

Professor, Institute of Physics Chinese Academy of Sciences, Beijing, China.

Research Interests:  High throughput exploration, physical properties and applications of new metallic materials

Research Interests: High throughput exploration, physical properties and applications of new metallic materials

Yi Liu

Professor, Materials Genome Institute, Shanghai University, Shanghai, China.

Research Interests:  AI agents for materials design; Autonomous materials discovery; AI-guided high-throughput materials experiment; AI-accelerated materials computation; AI materials design; Feature engineering; LLM-inspired materials design; Materials image analysis

Research Interests: AI agents for materials design; Autonomous materials discovery; AI-guided high-throughput materials experiment; AI-accelerated materials computation; AI materials design; Feature engineering; LLM-inspired materials design; Materials image analysis

Piao Ma

Researcher, Gusu Laboratory of Materials, Suzhou, Jiangsu, China.

Research Interests:  AI Agent; Material science; First principle calculation; Molecular Dynamics; Solid state electrolytes; Catalysts

Research Interests: AI Agent; Material science; First principle calculation; Molecular Dynamics; Solid state electrolytes; Catalysts

Artem R. Oganov

Professor, Skolkovo Institute of Science and Technology, Moscow, Russia.

Research Interests:  Crystallography; Physics; Chemistry; Materials Science

Research Interests: Crystallography; Physics; Chemistry; Materials Science

Claudio Pistidda

Privatdozent, Department of Materials Design, Institute of Hydrogen Technology, Helmholtz-Zentrum hereon GmbH, Germany.

Research Interests:  Claudio Pistidda's research focuses on the design, synthesis, modeling, and comprehensive characterization of advanced functional materials, particularly metal hydrides and compounds of main group and transition metals.

Research Interests: Claudio Pistidda's research focuses on the design, synthesis, modeling, and comprehensive characterization of advanced functional materials, particularly metal hydrides and compounds of main group and transition metals.

Gian Marco Rignanese

Professor, the Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Wallonia, Belgium.

Research Interests:  High-throughput ab initio computations; machine-learning; materials properties; databases; energy materials

Research Interests: High-throughput ab initio computations; machine-learning; materials properties; databases; energy materials

Guosheng Shao

Professor, School of materials science and engineering, Zhengzhou university, Zhengzhou, China.

Research Interests:  New energy materials and application technology; clean environment technology; nano-clean environment technology; intelligent material design under the guidance of multi-scale material simulation; preparation of new multifunctional materials and devices and electron microscopy analysis of high-resolution materials

Research Interests: New energy materials and application technology; clean environment technology; nano-clean environment technology; intelligent material design under the guidance of multi-scale material simulation; preparation of new multifunctional materials and devices and electron microscopy analysis of high-resolution materials

Siqi Shi

Professor, School of Materials Science and Engineering and the Institute of Materials Genome Engineering, Shanghai University, Shanghai, China.

Research Interests:  Solid-state batteries; Solid electrolytes; Garnets; Computational materials science; Energy engineering; First-principles calculations; Battery materials; Electrode; Solid electrolytes; Garnets, lithium-ion batteries; Rechargeable batteries; Electrode; Electrolyte; Structure-electrochemical property relationship

Research Interests: Solid-state batteries; Solid electrolytes; Garnets; Computational materials science; Energy engineering; First-principles calculations; Battery materials; Electrode; Solid electrolytes; Garnets, lithium-ion batteries; Rechargeable batteries; Electrode; Electrolyte; Structure-electrochemical property relationship

Yaqiong Su

Professor, School of Chemistry, Xi'an Jiaotong University, Xian, Shanxi, China.

Research Interests:  Computational chemistry; AI for energy storage materials; electrochemistry; heterogeneous catalysis

Research Interests: Computational chemistry; AI for energy storage materials; electrochemistry; heterogeneous catalysis

Chenghua Sun

Associate Professor, Computational Materials and Catalysis Group, School of Science, Swinburne University of Technology, Melbourne, Australia.

Research Interests:  Battery; Computational; Chemistry; CO2; Ammonia; SynthesisHydrogen

Research Interests: Battery; Computational; Chemistry; CO2; Ammonia; SynthesisHydrogen

Zhimei Sun

Professor, School of Materials Science and Engineering, Beihang University, Beijing, China.

Research Interests:  Artificial Intelligence Research on Advanced Materials; Computational Materials Science; Semiconductor Materials; High Performance Structural Materials

Research Interests: Artificial Intelligence Research on Advanced Materials; Computational Materials Science; Semiconductor Materials; High Performance Structural Materials

Hongtao Wang

Associate Professor, Department of Computer, North China Electric Power University, Baoding, Hebei, China.

Research Interests:  Trustworthy Machine learning; Large Language Models; AI security; AI for Science; Anomaly Detection; Adversarial Attack and Defense

Research Interests: Trustworthy Machine learning; Large Language Models; AI security; AI for Science; Anomaly Detection; Adversarial Attack and Defense

Jianguo Wang

Professor, College of chemical engineering, Zhejiang University of Technology, Hangzhou, China.

Research Interests:  Nanocatalytic chemistry; low-dimensional nanomaterials/photocatalytic and solar cells; applications of computational chemistry in catalysis, materials and biology

Research Interests: Nanocatalytic chemistry; low-dimensional nanomaterials/photocatalytic and solar cells; applications of computational chemistry in catalysis, materials and biology

William Yi Wang

Professor, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, Shaanxi, China.

Research Interests:  First-principles calculations; Solid solution strengthen mechanism; Contributions of surface and interface to mechanism and electrical properties; Thermodynamic and kinetic properties of alloys; Structure characterizations

Research Interests: First-principles calculations; Solid solution strengthen mechanism; Contributions of surface and interface to mechanism and electrical properties; Thermodynamic and kinetic properties of alloys; Structure characterizations

Xiaonan Wang

Associate Professor, Department of Chemical Engineering, Tsinghua University, Beijing, China.

Research Interests:  Smart city and urban systems development; Multi-scale systems modelling, automation and optimization; Novel machine learning, AI and IoT technologies applied in Energy, Environment and Sustainability related research; Energy and process systems engineering; Life cycle sustainability assessment

Research Interests: Smart city and urban systems development; Multi-scale systems modelling, automation and optimization; Novel machine learning, AI and IoT technologies applied in Energy, Environment and Sustainability related research; Energy and process systems engineering; Life cycle sustainability assessment

Ziyun Wang

Associate Professor, University of Auckland, Auckland, New Zealand.

Research Interests:  Advancing computational chemistry methodologies to accurately represent the realistic liquid-solid interface, encompassing solvent and electric field effects; Leveraging cutting-edge machine learning techniques to enhance the efficiency of computational and experimental processes; Delving into the reaction kinetics and thermodynamics of electrocatalysis systems through the use of density functional theory calculations, electrochemical tests, and characterisation.

Research Interests: Advancing computational chemistry methodologies to accurately represent the realistic liquid-solid interface, encompassing solvent and electric field effects; Leveraging cutting-edge machine learning techniques to enhance the efficiency of computational and experimental processes; Delving into the reaction kinetics and thermodynamics of electrocatalysis systems through the use of density functional theory calculations, electrochemical tests, and characterisation.

Xiaodong Wen

Researcher, Institute of Coal Chemistry Chinese Academy of Sciences, Taiyuan, Shanxi, China.

Research Interests:  Efficient conversion processes for carbon-containing resources; prediction and development of clean energy conversion materials

Research Interests: Efficient conversion processes for carbon-containing resources; prediction and development of clean energy conversion materials

Jianping Xiao

Professor, Division of Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning, China.

Research Interests:  Construction and analysis of heterogeneous catalytic reaction phase diagrams; Development of self-consistent microscopic reaction kinetics models; Application of machine learning in catalyst design; Experimental research on energy and environmental catalysis

Research Interests: Construction and analysis of heterogeneous catalytic reaction phase diagrams; Development of self-consistent microscopic reaction kinetics models; Application of machine learning in catalyst design; Experimental research on energy and environmental catalysis

Shugong Xu

Professor, Department of Intelligent Science, Xi'an Jiaotong-Liverpool University, Suzhou, Jiangsu, China.

Research Interests:  Professor, Department of Intelligent Science, Xi'an Jiaotong-Liverpool University, Suzhou, Jiangsu, China.

Research Interests: Professor, Department of Intelligent Science, Xi'an Jiaotong-Liverpool University, Suzhou, Jiangsu, China.

Shuangjun Yang

General Manager, Tencent Holdings Limited, Shenzhen, Guangzhou, China.

Research Interests:  Financial AI Agent; large language model; AI for marketing

Research Interests: Financial AI Agent; large language model; AI for marketing

Nomura Yusuke

Professor, Institute for Materials Research, Tohoku University, Sendai, Japan.

Research Interests:  Machine learning; computational materials science; condensed matter physics

Research Interests: Machine learning; computational materials science; condensed matter physics

Jian Zhang

Professor, School of Medicine, Shanghai Jiao Tong University,Shanghai, China.

Research Interests:  Artificial Intelligence, drug design; protein design; algorithm developmen; data construction

Research Interests: Artificial Intelligence, drug design; protein design; algorithm developmen; data construction

Chaoyue Zhao

Associate Professor, Industrial & Systems Engineering, University of Washington, Seattle, WA, USA.

Research Interests:  data-driven optimization methodologies to support strategic and operational planning in power systems management

Research Interests: data-driven optimization methodologies to support strategic and operational planning in power systems management

Zhijian Zhao

Professor, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin, China.

Research Interests:  Heterogeneous catalysis

Research Interests: Heterogeneous catalysis

Min Zhou

Researcher, Changchun Institute Of Applied Chemistry, Chinese Academy Of Sciences, Changchun, Jilin, China.

Research Interests:  Fundamentals of Electrochemistry and Intelligent Scientific Instruments

Research Interests: Fundamentals of Electrochemistry and Intelligent Scientific Instruments

Zhen Zhou

Professor, School of Chemical Engineering, Zhengzhou University, Zhengzhou, Henan, China.

Research Interests:  Solid-state batteries; Li-air batteries; electrocatalysis; AI for energy; machine learning

Research Interests: Solid-state batteries; Li-air batteries; electrocatalysis; AI for energy; machine learning