[Date]:2025/04/23～2025/04/25

Advancing Materials Data, Design, and Discovery｜2025b007

Overview

• How to hold:In-Person
• Venue:  I2CNER Headquarter, Ito Campus, Kyushu University
• Main language: English
• Type/Category: Grant for General Research-Workshop（Ⅰ）
• Title of Research Project:Advancing Materials Data, Design, and Discovery
• Principal Investigator: Kulbir Ghuman（INRS (Montreal, Canada)・Associate Professor）
• Research Period: April 23, 2025. – April 25, 2025.
• Open to the Public: April 23, 2025. – April 25, 2025.
• Details of the Research Plan: https://joint2.imi.kyushu-u.ac.jp/en_research_chooses/view/2025b007

Program

https://cemdi.inrs.ca/2025symposium

April 23, 2025

Session I: Opening Remarks
Chair: Aleksandar Staykov

9:30

Tatsumi Ishihara（Director, I2CNER,Kyushu University, Japan）

Introduction to International Institute for Carbon-Neutral Energy Research(I2CNER)

9:40

Kenji Kajiwara（Director, IMI,Kyushu University,Japan）

Introduction to Institute of Mathematics
for Industry (IMI)

9:50

Rusoma Akilimali（Technology and Innovation Advisor,PRIMA, QC, Canada）

Promoting Québec-Japan Collaboration
in Advanced Materials

10:00

Fiorenzo Vetrone（Professor and UNESCO Chair, INRS,
Université du Québec, Canada）

Introduction to Institut National de la Recherche Scientifique and Goals of UNESCO Chair in Materials and
Technologies for Energy Conversion,Saving and Storage

10:10

Kulbir Ghuman（Director CEMDI and Associate Professor,
INRS, Université du Québec, Canada PAIMS）

Computational Energy Materials Design Infrastructure (CEMDI): Goals and Opportunities

10:20

Aleksandar Staykov（Associate Professor,I2CNER）

Perspective of Artificial Intelligence in Materials Science (PAIMS)

10:30-10:40 COFFEE BREAK

Session II: AI for Materials Discovery
Chair: Pierluigi Cesana

10:40

Xiangdong Ding（Professor and Dean,School of Materials
Science andEngineering, Xi’an Jiaotong University
Deputy Director,State Key Laboratory for Strength and
Technology of Materials）

Self-supervised probabilistic models for exploring shape memory alloys

11:10

Tom Woo（Professor, University of Ottawa, ON, Canada）

Machine learning Assisted Design of Porous Materials for CO2 capture using Integrated Atomistic Scale and Process
Scale simulations

11:40

Daniel Packwood（Associate Professor, Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Japan）

Machine learning for functional molecular materials and supramolecular assemblies

12:10-13:10 Lunch

Session III: AI for Materials Discovery
Chair: Tsuneyuki Ozaki

13:10

Adroit Fajar（Assistant Professor, I2CNER,Kyushu University,Japan）

Can AI Truly Revolutionize Molecular Design?

13:40

Adrian Xiao Bin Yong（Postdoctoral Fellow,
I2CNER CESD,Kyushu University,Japan）

Dismai-Bench: Benchmarking generative
models using disordered materials

14:10

El Tayeb Bentria（Researcher,Qatar Environment and
Energy Research Institute, HBKU）

Computational Materials Science in the Era of Large Language Models:Challenges and Opportunities

14:40

Chandra Veer Singh（Professor,University of Toronto, Canada）

AI-enabled discovery of high-entropy materials for electrochemical energy conversion and storage

15:10-15:20 COFFEE BREAK

Session IV: Computational Modelling for Electrochemical Devices
Chair: David S. R. Rocabado

15:20

Jose C. M. Madrid（Postdoctoral Fellow, INRS,Université du Québec, Canada）

Aluminium and Iron Impurity Segregation in Yttria-Stabilized Zirconia Grain Boundaries

15:50

Takaya Fujisaki（Assistant Professor, Faculty
of materials for energy, Shimane University, Japan）

Optimizing Graphene Defects for Enhanced H₂S Adsorption in Solid Oxide Fuel Cells-A First-Principles Investigation

16:20

Alex Hernandez-Garcia（AssistantProfessor,Mila,Université de Montréal, Canada）

A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State
Electrolytes

16:50

Tsuneyuki Ozaki（Professor, INRS-EMT, Canada）

Intense terahertz field-induced impact ionization in narrow bandgap semiconductors

17:20 CLOSING

April 24,2025

Session I: Computational Chemistry for Material Design
Chair: Chandra V. Singh

9:30

Gilles Peslherbe（Professor, Concordia University, QC, Canada）

Multiscale Modeling and Design of Electrocatalysts for the Paradigm Nitrogen Reduction Reaction: from Data-Driven High Throughput Screening to DFT Accounting for Electrode Potential Atomistic Details

10:00

Juan Shang（Assistant Professor, I2CNER, Kyushu University, Japan）

Applications of DFT calculations in theoretical design of photocatalyst and elucidation of materials degradation mechanism

10:30

Daniel Gueckelhorn（PhD student,INRS, Université du Québec, Canada）

Density functional theory study of electrical properties of misfit dislocations in SrTiO3

10:50-11:00　COFFEE BREAK

Session II: AI for Materials Discovery
Chair: Sergei Manzhos

11:00

Kazuki Yoshizoe（Professor, Research Institute for Information Technology, Kyushu University, Japan）

Accelerating Molecular Discovery with Game AI methods and Supercomputers

11:30

Shivam Dangwal（PhD Student,WPI-I2CNER, Department of Automotive Science, Kyushu University, Japan）

Towards prediction of formation enthalpy of high-entropy alloys for hydrogen storage: Machine learning, density functional theory and experimental approaches

11:50

Junji Hyodo（Associate Professor,
Center for Energy System Design (CESD), I2CNER, Kyushu University, Japan）

Accelerated discovery of novel proton-conducting ceramics utilizing experimental data and machine learning

12:20-13:20 Lunch

Session III: Modeling and Calculations: From Atomic Structure to Applications
Chair: Edoardo Fabbrini

13:20

Alfio Grillo（Professor, Politecnico di Torino,Italy）

Combining asymptotic homogenization and strain-gradient inelasticity for determining the effective coefficients of a multi-layered, elasto-plastic biological material

13:50

Shunsuke Kobayashi（Assistant Professor, Osaka University, JP）

Dislocation and disclination in crystalline materials: a differential geometry approach

14:20

Fiorenzo Vetrone（Professor, INRS,Université du
Québec, Canada）

Frontiers in Rare Earth Doped Nanoparticles: Design, Properties, and Applications

14:50-15:00 COFFEE BREAK

Session IV: Accelerating Materials Discovery: New Approaches and methods
Chair: Daniel Packwood

15:00

Linh Thi Hoai Nguyen（Assistant Professor, I2CNER, Kyushu University, Japan）

Accelerating Material Discovery through an Automated and Data-Driven Workflow

15:30

Natsuhiko Yoshinaga（Professor,Department of Complex and Intelligent Systems, Future University, Hakodate, Japan）

Reinforcement learning for self-assembly problems

16:00

Antoine Diez（Postdoctoral Fellow,Kyoto University, Japan）

Multicellular simulations with shape and volume constraints using optimal transport

16:30

Ettore Barbieri（Senior Researcher, JAMSTEC, Japan）

Algorithms for Aggregation, Percolation, and Thermoelasticity in Pyroresistivity of Conductive Polymer Composites

17:00

CLOSING

April 25,2025

Session I: Experimental Materials Science Supported by Computational Analysis
Chair: Paul O’Brien

9:30

Jacqueline Hidalgo-Jiménez（PhD student, Graduate School of Integrated Frontier Sciences, Department of Automotive Science, Kyushu University, Japan）

Theoretical and experimental study on the significance of electronegativity in a high entropy oxide photocatalyst

9:50

Edoardo Fabbrini（PhD student, Graduate School of Mathematics, Kyushu University, Japan）

Modeling, Analysis and Finite Element Simulations of Kinematically Incompatible von Kármán Plates

10:20

Sergei Manzhos（Associate Professor, Institute
of Science Tokyo,Japan）

Large-scale electronic structure materials modeling with the help of machine learning-enhanced DFTB and OF-DFT

10:50

Yu Kaneko（Senior Research Scientist, Digital Strategy Center, Daicel Corporation, Osaka, Japan）

Cellulose Solvent Search by usage of Molecular Dynamics Simulation and Machine Learning

11:20-11:30 COFFEE BREAK

Session II: Materials Discovery for CO2 Capture: Experiments, Computational Chemistry, and AI
Chair: Linh T. H. Nguyen

11:30

Paul O’Brien（Associate Professor, York University, Canada）

Machine Learning for Direct Air Carbon Capture: Challenges and Opportunities

12:00

Tanay Sahu（PhD Student, York University, Canada）

A Comprehensive Life Cycle Assessment of Low- Temperature Direct Air Carbon Capture and Storage (LT-DACCS)Systems: Evaluating Global Warming Potential and Energy Requirements Across Diverse Regions

12:20

Victor Eke（Master’s student,York University,Canada）

The Energy Challenge from a Materials Perspective

12:40

Yasser Salah Eddine Bouchareb（PhD Student, INRS,
Université du Québec, Canada）

Optimization of Transition Metal Alloy Adsorbents for CO₂ Capture Using Machine Learning (ML) and Density Functional Theory (DFT).

13:00-14:00 LUNCH

Session III: Modeling and Calculations: From Atomic Structure to Applications
Chair: Jacqueline Hidalgo-Jiménez

14:00

Maryam Nurhuda（Postdoctoral Fellow,
Institute for Integrated Cell-Materials Science (iCeMS), Kyoto University, Japan）

Can it be detected? A Computational Protocol for Evaluating Chemiresistive Sensor for Early Disease Detection

14:30

David Samuel Rivera Rocabado（Associate Graduate Professor,School of Advanced Science and Engineering,
Hiroshima University, Japan）

Decoding and engineering catalytic activity: ESDA for CO adsorption and activation on Ru-based catalysts

15:00

Marcos Gomes Eleuterio da Luz（Professor,
Departamento de Física, Universidade Federal do Paraná – Curitiba, Brazil）

Basic Cells Special Features and Their Influence on Global Transport Properties of Long Periodic Structures

15:30

Karel Svadlenka（Professor,Tokyo Metropolitan
University, Japan）

Variational analysis of elastoplastic
deformation of structured materials

16:00

Tomonari Inamura（Professor,Institute of Science
Tokyo, Japan）

Designing long-life shape memory alloys using the triplet condition

Session IV: Quebec-Japan Collaboration, Closing Remarks, and Awards
Chair: Kulbir Ghuman

16:30

Emilie MIKURA（Emilie MIKURA（Attachée enrecherche,scienceetinnovation,Délégation
générale du Québec à Tokyo,Japan）

Quebec-Japan Collaboration

16:40

Adélie De Marre（Scientifique en résidence,Soutenue par le Fonds de recherche du Québec,Délégation générale du
Québec à Tokyo,Japan）

Quebec-Japan Collaboration

16:50

Oral Presentation Awards sponsored by Royal Society of Chemistry (RCS)

17:00

Organizers

Closing Remarks

17:15

LAB TOURS

Registration

Advance registration is required. 
Free participation fee.
(Registration also requires Organizing Committee members and speakers.)
Registration may be closed when the number of participants reaches the maximum.

＼Please go to the following link for registration.／