Editorial Board

Hao Li

[email protected]

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

Xiaoguang Duan

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

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

Tongliang Liu

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

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

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

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

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

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

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

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

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

Piao Ma

CTO, MatSource AI Co Itd., Suzhou, Jiangsu, China.

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

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.

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

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

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

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

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

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