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3rd CEMDI-PAIMS Symposium

📅 April 23-25, 2025 📍 Kyushu University, Japan Université Kyushu, Japon

Advancing Materials Data, Design, and Discovery

Organizers: Prof. Kulbir Ghuman (INRS), Prof. Aleksandar Staykov (Kyushu University), Prof. Daniel Packwood (Kyoto University), Prof. Linh Thi Hoai Nguyen (I2CNER), Prof. Pierluigi Cesana (Kyushu University), M. Yasser Bouchareb (INRS)
Avancement des données, de la conception et de la découverte des matériaux

Event Photos Photos de l'événement

About the Symposium À propos du symposium

The 3rd CEMDI-PAIMS Symposium, held at Kyushu University, Japan, hosted 45 speakers from leading institutes across Japan, Canada, China, Italy, and Brazil, who came together to explore the future of AI and Materials Science.

Participating institutions included: 🇨🇳 Xi'an Jiaotong University, 🇯🇵 Kyushu University, Kyoto University, Osaka University, Shimane University, Future University Hakodate, JAMSTEC, Institute of Science Tokyo, Tokyo Metropolitan University, Hiroshima University, DAICEL CORPORATION, 🇨🇦 INRS, University of Ottawa, Concordia University, Mila, Université de Montréal, University of Toronto, York University, University of Calgary, 🇮🇹 Politecnico di Torino, 🇧🇷 Universidade Federal do Paraná.

We were honored by the participation of the Directors of I²CNER and IMI at Kyushu University, the Technology and Innovation Advisor from PRIMA Québec, Delegates of Québec in Japan, and the Canadian Government Trade Commissioner.

We also had the wonderful opportunity to visit the world-class laboratories at I²CNER, further strengthening the bridge between Japan and Canada in clean energy, AI, and materials research.

Le 3e Symposium CEMDI-PAIMS, tenu à l'Université Kyushu au Japon, a accueilli 45 conférenciers d'instituts de premier plan du Japon, du Canada, de la Chine, de l'Italie et du Brésil.

Oral Presentation Award Winners - Sponsored by RCS Lauréats des prix de présentation orale RSC

The Royal Society of Chemistry sponsored Oral Presentation Awards went to:

  • Jacqueline Hidalgo Jiménez (Kyushu University) — Digital Discovery Award
  • Daniel Gueckelhorn (Université du Québec) — Materials Horizons Award
  • Maryam Nurhuda (Kyoto University) — Molecular Systems Design & Engineering Award

Les prix de présentation orale sponsorisés par la Royal Society of Chemistry ont été décernés à:

  • Jacqueline Hidalgo Jiménez (Kyushu University) — Prix Digital Discovery
  • Daniel Gueckelhorn (Université du Québec) — Prix Materials Horizons
  • Maryam Nurhuda (Kyoto University) — Prix Molecular Systems Design & Engineering

Day 1 — Wednesday, April 23 Jour 1 — Mercredi 23 avril

Session I: Opening Remarks Session I: Remarques d'ouverture Chair: Aleksandar Staykov
9:30 AM

Tatsumi Ishihara

Director, I²CNER, Kyushu University, Japan

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

9:40 AM

Kenji Kajiwara

Director, IMI, Kyushu University, Japan

Introduction to Institute of Mathematics for Industry (IMI)

9:50 AM

Rusoma Akilimali

Technology and Innovation Advisor, PRIMA, QC, Canada

Promoting Québec-Japan Collaboration in Advanced Materials

10:00 AM

Fiorenzo Vetrone

Professor and UNESCO Chair, INRS, Université du Québec, Canada

Introduction to INRS and Goals of UNESCO Chair in Materials and Technologies for Energy Conversion, Saving and Storage

10:10 AM

Kulbir Ghuman

Director CEMDI and Associate Professor, INRS, Université du Québec, Canada

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

10:20 AM

Aleksandar Staykov

Associate Professor, I2CNER

Perspective of Artificial Intelligence in Materials Science (PAIMS)

10:30 – 10:40 AM Coffee Break Pause café
Session II: AI for Materials Discovery Session II: IA pour la découverte de matériaux Chair: Pierluigi Cesana
10:40 AM

Xiangdong Ding

Professor and Dean, Xi'an Jiaotong University, China

Self-supervised probabilistic models for exploring shape memory alloys

11:10 AM

Tom Woo

Professor, University of Ottawa, Canada

Machine Learning Assisted Design of Porous Materials for CO₂ Capture

11:40 AM

Daniel Packwood

Associate Professor, iCeMS, Kyoto University, Japan

Machine learning for functional molecular materials and supramolecular assemblies

12:10 – 1:10 PM Lunch Déjeuner
Session III: AI for Materials Discovery Session III: IA pour la découverte de matériaux Chair: Tsuneyuki Ozaki
1:10 PM

Adroit Fajar

Assistant Professor, I2CNER, Kyushu University, Japan

Can AI Truly Revolutionize Molecular Design?

1:40 PM

Adrian Xiao Bin Yong

Postdoctoral Fellow, I2CNER, Kyushu University, Japan

Dismai-Bench: Benchmarking generative models using disordered materials

2:10 PM

Aleksandar Staykov

Associate Professor, I2CNER

Materials discovery using first-principles calculations

2:40 PM

Chandra Veer Singh

Professor, University of Toronto, Canada

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

3:10 – 3:20 PM Coffee Break Pause café
Session IV: Computational Modelling for Electrochemical Devices Session IV: Modélisation computationnelle pour dispositifs électrochimiques Chair: David S. R. Rocabado
3:20 PM

Jose C. M. Madrid

Postdoctoral Fellow, INRS, Université du Québec, Canada

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

3:50 PM

Takaya Fujisaki

Assistant Professor, Shimane University, Japan

Optimizing Graphene Defects for Enhanced H₂S Adsorption in Solid Oxide Fuel Cells

4:20 PM

Alex Hernandez-Garcia

Assistant Professor, Mila, Université de Montréal, Canada

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

4:50 PM

Tsuneyuki Ozaki

Professor, INRS-EMT, Canada

Intense terahertz field-induced impact ionization in narrow bandgap semiconductors

5:20 PM Closing Clôture

Day 2 — Thursday, April 24 Jour 2 — Jeudi 24 avril

Session I: Computational Chemistry for Material Design Session I: Chimie computationnelle pour la conception de matériaux Chair: Chandra V. Singh
9:30 AM

Gilles Peslherbe

Professor, Concordia University, Canada

Multiscale Modeling and Design of Electrocatalysts for the Nitrogen Reduction Reaction

10:00 AM

Juan Shang

Assistant Professor, I2CNER, Kyushu University, Japan

Applications of DFT calculations in theoretical design of photocatalysts and elucidation of materials degradation

10:30 AM

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 AM Coffee Break Pause café
Session II: AI for Materials Discovery Session II: IA pour la découverte de matériaux Chair: Sergei Manzhos
11:00 AM

Kazuki Yoshizoe

Professor, Kyushu University, Japan

Accelerating Molecular Discovery with Game AI methods and Supercomputers

11:30 AM

Shivam Dangwal

PhD Student, I2CNER, Kyushu University, Japan

Towards prediction of formation enthalpy of high-entropy alloys for hydrogen storage

11:50 AM

Junji Hyodo

Associate Professor, I2CNER, Kyushu University, Japan

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

12:20 – 1:20 PM Lunch Déjeuner
Session III: Modeling and Calculations: From Atomic Structure to Applications Session III: Modélisation et calculs: de la structure atomique aux applications Chair: Edoardo Fabbrini
1:20 PM

Alfio Grillo

Professor, Politecnico di Torino, Italy

Combining asymptotic homogenization and strain-gradient inelasticity for biological materials

1:50 PM

Shunsuke Kobayashi

Assistant Professor, Osaka University, Japan

Dislocation and disclination in crystalline materials: a differential geometry approach

2:20 PM

Fiorenzo Vetrone

Professor, INRS, Université du Québec, Canada

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

2:50 – 3:00 PM Coffee Break Pause café
Session IV: Accelerating Materials Discovery: New Approaches Session IV: Accélérer la découverte de matériaux: nouvelles approches Chair: Daniel Packwood
3:00 PM

Linh Thi Hoai Nguyen

Assistant Professor, I2CNER, Kyushu University, Japan

Accelerating Material Discovery through an Automated and Data-Driven Workflow

3:30 PM

Natsuhiko Yoshinaga

Professor, Future University Hakodate, Japan

Reinforcement learning for self-assembly problems

4:00 PM

Antoine Diez

Postdoctoral Fellow, Kyoto University, Japan

Multicellular simulations with shape and volume constraints using optimal transport

4:30 PM

Ettore Barbieri

Senior Researcher, JAMSTEC, Japan

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

5:00 PM Closing Clôture
6:00 – 8:00 PM Speakers Dinner Dîner des conférenciers

Day 3 — Friday, April 25 Jour 3 — Vendredi 25 avril

Session I: Experimental Materials Science Supported by Computational Analysis Session I: Science des matériaux expérimentale soutenue par l'analyse computationnelle Chair: Paul O'Brien
9:30 AM

Jacqueline Hidalgo-Jiménez

PhD Student, Kyushu University, Japan

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

9:50 AM

Edoardo Fabbrini

PhD Student, Kyushu University, Japan

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

10:20 AM

Sergei Manzhos

Associate Professor, Institute of Science Tokyo, Japan

Large-scale electronic structure materials modeling with ML-enhanced DFTB and OF-DFT

10:50 AM

Yu Kaneko

Senior Research Scientist, Daicel Corporation, Osaka, Japan

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

11:20 – 11:30 AM Coffee Break Pause café
Session II: Materials Discovery for CO₂ Capture Session II: Découverte de matériaux pour la capture du CO₂ Chair: Linh T. H. Nguyen
11:30 AM

Paul O'Brien

Associate Professor, York University, Canada

Machine Learning for Direct Air Carbon Capture: Challenges and Opportunities

12:00 PM

Tanay Sahu

PhD Student, York University, Canada

Identification and evaluation of CO₂ photocapture materials

12:20 PM

Victor Eke

Master's Student, York University, Canada

A Comprehensive Life Cycle Assessment of Low-Temperature Direct Air Carbon Capture and Storage Systems

12:40 PM

Yasser Salah Eddine Bouchareb

PhD Student, INRS, Université du Québec, Canada

Optimization of Transition Metal Alloy Adsorbents for CO₂ Capture Using ML and DFT

1:00 – 2:00 PM Lunch Déjeuner
Session III: Modeling and Calculations: Atomic Structure to Applications Session III: Modélisation et calculs: structure atomique aux applications Chair: Jacqueline Hidalgo-Jiménez
2:00 PM

Maryam Nurhuda

Postdoctoral Fellow, iCeMS, Kyoto University, Japan

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

2:30 PM

David Samuel Rivera Rocabado

Associate Professor, Hiroshima University, Japan

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

3:00 PM

Marcos Gomes Eleuterio da Luz

Professor, Universidade Federal do Paraná, Brazil

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

3:30 PM

Karel Svadlenka

Professor, Tokyo Metropolitan University, Japan

Variational analysis of elastoplastic deformation of structured materials

4:00 PM

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 Session IV: Collaboration Québec-Japon, remarques de clôture et prix Chair: Kulbir Ghuman
4:30 PM

Emilie Mikura

Attachée en recherche, Délégation générale du Québec à Tokyo

Quebec-Japan Collaboration Collaboration Québec-Japon

4:40 PM

Adélie De Marre

Scientifique en résidence, Fonds de recherche du Québec

Quebec-Japan Collaboration Collaboration Québec-Japon

4:50 PM RSC Oral Presentation Awards Ceremony Cérémonie de remise des prix RSC
5:00 PM Closing Remarks Remarques de clôture
5:15 PM Lab Tours — I²CNER Visites des laboratoires — I²CNER

Featured Speakers Conférenciers principaux

R

Rusoma Akilimali

PRIMA Québec

Promoting Québec-Japan Collaboration in Advanced Materials

X

Xiangdong Ding

Xi'an Jiaotong University, China

Self-supervised probabilistic models for exploring shape memory alloys

T

Tom Woo

University of Ottawa

ML-Assisted Design of Porous Materials for CO₂ Capture

D

Daniel Packwood

INRS, Université du Québec

ML for functional molecular materials and supramolecular assemblies

A

Adroit Fajar

I2CNER, Kyushu University

Can AI Truly Revolutionize Molecular Design?

A

Adrian Xiao Bin Yong

I2CNER, Kyushu University

Dismai-Bench: Benchmarking generative models using disordered materials

E

El Tayeb Bentria

Qatar Environment and Energy Research Institute

Computational Materials Science in the Era of Large Language Models

C

Chandra Veer Singh

University of Toronto

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

A

Aleksandar Staykov

Kyushu University, Japan

AI-Driven Design of Direct Air Capture Systems

K

Kulbir Ghuman

INRS, Université du Québec

CEMDI Overview & Symposium Welcome

P

Pierluigi Cesana

IMI, Kyushu University

Mathematical Optimization in Materials Design

L

Linh Thi Hoai Nguyen

I2CNER, Kyushu University

Applied Mathematics for AI-driven Polymer Design

Y

Yasser Bouchareb

INRS, Université du Québec

Screening binary alloys for CO₂ photo capture using GNN

J

José Carlos Madrid

INRS, Université du Québec

F

François Légaré

INRS-EMT

A

Andreas Ruediger

INRS-EMT

A

Alain Pignolet

INRS-EMT

K

Kenneth Beyerlein

INRS-EMT

A

Anderson Avila

INRS-EMT

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