Materials Informatics: Accelerating Materials Research
and Design with Artificial Intelligence
Technical Program, all Hanoi time (GMT+7)
Opening Section
| 7.30 - 8.30 | Registration |
| 8.30 - 9.00 | Opening & Photo |
Plenary Section, A: Fundamentals of Materials Informatics
Chair: Huan Tran, Georgia Institute of Technology| 9.00 - 9.40 | Plenary (PLN01) |
| Use of Materials Informatics to Discover New Materials: Theory and Successes | |
| David A. Winkler | |
| La Trobe Institute for Molecular Science, La Trobe University, Bundoora,
Australia Monash Institute of Pharmaceutical Science, Monash University, Parkville, Australia School of Pharmacy, University of Nottingham, Nottingham, UK Full Lecture (in mp4 video format) |
|
| 9.40 - 10.20 | Plenary (PLN02) |
| FAIR Data Towards New Insights into Materials | |
| Claudia Draxl | |
| Physics Department and CSMB, Humboldt-Universität zu Berlin, Berlin, Germany | |
| 10.20 - 10.50 | Coffee break |
| 10.50 - 11.20 | Invited (INV01) |
| Enhancing Materials Informatics through Ontologies and Functional Decomposition: Improving Data Traceability and Understanding | |
| Hiori Kino | |
| National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki, Japan | |
| 11.20 - 11.50 | Invited (INV02) |
| Development of Data-Driven Methods for Materials Discoveries: Representation, Learning, and Uncertainty Modeling and Management | |
| DAM Hieu-Chi,1,2 NGUYEN Duong-Nguyen,1 HA Minh-Quyet,1 VU Tien-Sinh,1 NGUYEN Viet-Cuong,3 KINO Hiori,4 and MIYAKE Takashi5 | |
| 1 Japan Advanced Institute of Science and Technology, 1-1 Asahidai,
Nomi, Ishikawa 923-1292, Japan 2 Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan 3 HPC SYSTEMS Inc., 3-9-15 Kaigan, Minato, Tokyo 108-0022, Japan 4 National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0044, Japan 5 National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba 305-8568, Japan |
|
| 11.50 - 13.00 | Lunch |
Plenary Section, B: Basic Infrastructures (Data, Algorithms, Software, Robotics, & Autonomy)
Chair: Viet Bac T. Phung, VinUniversity| 13.00 - 13.30 | Invited (INV03) |
| Finding Environmental-friendly Chemical Synthesis with AI and High-throughput Robotics | |
| Vu Van Hao,1,2 Dang Dinh Dang Khoa,1 Le Duy Dung,1,2 Nguyen Dang Tung,1,2 and Laurent El Ghaoui1,2 | |
| 1 Center for Environmental Intelligence, VinUniversity, Gia-Lam,
Hanoi, Vietnam 2 College of Engineering and Computer Science, VinUniversity, Gia-Lam, Hanoi, Vietnam |
|
| 13.30 - 14.00 | Invited (INV04) |
| Transferability and Scalability of Growing Computational Database in Sim2Real Materials Informatics | |
| Ryo Yoshida | |
| The Institute of Statistical Mathematics, Tokyo, Japan | |
| 14.00 - 14.20 | Oral (ORL04) |
| Material Dynamics Analysis with Deep Generative Model | |
| Duc-Anh Dao,1 Tien-Sinh Vu,1 Yoshifumi Oshima,1 Masahiko Tomitori,1 Yukio Takahashi,2 and Hieu-Chi Dam,1,2,3 | |
| 1 Japan Advanced Institute of Science and Technology, 1-1 Asahidai,
Nomi, Ishikawa 923-1292, Japan 2 International Center for Synchrotron Radiation Innovation Smart (SRIS), Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan 3 ESICMM, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan |
|
| 14.20 - 14.40 | Oral (ORL02) |
| An Interpretable Data-Driven Approach for Decision-Making in Materials Discovery Amidst Uncertainties | |
| Minh-Quyet Ha and Hieu-Chi Dam | |
| Japan Advanced Institute of Science and Technology, Nomi, Japan | |
| 14.40 - 15.10 | Coffee break |
| 15.10 - 15.40 | Invited (INV05) |
| Autonomous Materials Research utilizing Robots and AI | |
| Kanta Ono | |
| Department of Applied Physics, Osaka University, Osaka, Japan | |
| 15.40 - 16.10 | Invited (INV06) |
| Recommender Systems in Materials Science: Methods and Applications | |
| Hiroyuki Hayashi,1 Atsuto Seko,1 and Isao Tanaka1,2 | |
| 1 Department of Materials Science and Engineering, Kyoto University,
Kyoto, Japan 2 Nano Research Laboratory, Japan Fine Ceramics Center (JFCC), Nagoya, Japan |
Parallel Section, C1: Accelerated Methodologies for Materials Research
Chair: TBD| 9.00 - 9.30 | Invited (INV07) |
| Accelerating Simulations of Kinetic Processes in Energy Materials with Machine Learning and Data Science | |
| Brandon C. Wood | |
| Laboratory for Energy Applications for the Future (LEAF), Lawrence Livermore National Laboratory, Livermore, CA, USA | |
| 9.30 - 10.00 | Invited (INV08) |
| Machine Learning Interatomic Potentials for Metal Nanoparticles | |
| R. Vangheluwe, M. Ritopecki, N. Bhatia, R. Tandiana, E. Brun, C. Sicard-Roselli, D. Domin, C. Clavaguéra, and N. T. Van-Oanh | |
| Institut de Chimie Physique (ICP), Université Paris-Saclay, CNRS, UMR8000, Orsay, France | |
| 10.00 - 10.30 | Coffee break |
| 10.30 - 11.00 | Invited (INV09) |
| Quantum Materials Modeling and Electronic Structure Prediction for Varying Mechanical and Chemical Boundary Conditions | |
| Devesh Kale,1 Taradutt Pattnaik,1 S. Pamir Alpay,1,2 and Sanjeev K. Nayak1 | |
| 1 Department of Materials Science and Engineering and Institute of
Materials Science, University of Connecticut, Storrs, CT 06269,
USA 2 Department of Physics, University of Connecticut, Storrs, CT 06269, USA |
|
| 11.00 - 11.30 | Invited (INV10) |
| Comparing Receptor Binding Properties of SARS-CoV-2 and of SARS-CoV Virus by Using Unsupervised Machine Learning Models | |
| Cao Phuong Cong, Hien T. T. Lai, Ly H. Nguyen, and Toan T. Nguyen | |
| Key Laboratory for Multiscale Simulation of Complex Systems, and Faculty of Physics, University of Science, Vietnam National University, 334 Nguyen Trai Street, Thanh Xuan, Hanoi 11400, Vietnam | |
| 11.30 - 12.00 | Invited, remote talk (INV11) |
| Structural and Transport Properties of Actinide-Containing Molten Salts: Machine Learning-based Studies | |
| Manh-Thuong Nguyen | |
| Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA 99354, United States | |
| 12.00 - 13.30 | Lunch |
Parallel Section, D1: Accelerated Materials Property Predictions & Design
Chair: TBD| 9.00 - 9.30 | Invited (INV12) |
| Inverse Design of Functional Materials | |
| Hongbin Zhang | |
| Theory of Magnetic Materials Group, TU Darmstadt, Otto-Berndt-Str. 3, 64287 Darmstadt, Germany | |
| 9.30 - 10.00 | Invited (INV13) |
| Machine Learning for Materials, a Journey from Artificial Intelligence to Intelligent Materials | |
| Tu Le | |
| School of Engineering, RMIT University, Melbourne, VIC 3000, Australia | |
| 10.00 - 10.30 | Coffee break |
| 10.30 - 11.00 | Invited (INV14) |
| Applications of Machine Learning in Predicting Electronic Properties in Organic Semiconductor Materials | |
| Lam H. Nguyen,1 Tuan H. Nguyen,2 Khang M. Le,1 and Thanh N. Truong3 | |
| 1 Faculty of Chemistry, VNUHCM-University of Science, 227 Nguyen Van
Cu Street, Ho Chi Minh City 700000, Vietnam 2 Department of Chemistry, Emory University, Atlanta, GA 30322, United States 3 Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States |
|
| 11.00 - 11.30 | Invited (INV15) |
| Elucidating Structural Heterogeneity of Materials with Spectroscopy, Machine Learning, and Atomistic Simulations | |
| Anh Pham | |
| Quantum Simulations Group & Computational Chemistry and Materials Science Summer Institute, Lawrence Livermore National Laboratory, Livermore, CA 94550, United States | |
| 11.30 - 12.00 | Invited (INV16) |
| Quantum theoretical modeling of smart catalyst design for clean energy and sustainability | |
| Sanjubala Sahoo | |
| Department of Materials Science & Engineering, Institute of Materials Science, University of Connecticut, Storrs, CT, United States | |
| 12.00 - 13.30 | Lunch |
Parallel Section, C2: Accelerated Methodologies for Materials Research
Chair: N. T. Van-Oanh, Université Paris-Saclay| 13.30 - 14.00 | Invited (INV17) |
| On-Lattice Machine Learning Model for Lattice Monte Carlo Simulations of Complex Oxides with First-Principles Accuracy | |
| Shusuke Kasamatsu | |
| Faculty of Science, Yamagata University, Yamagata-shi, Yamagata, Japan | |
| 14.00 - 14.30 | Invited (INV18) |
| Studying Additional Third-Order Transitions in the Two-Dimensional Ising Model via Machine Learning | |
| Pham Long Nhat,1 Nguyen Van Viet Hoang,1 Nguyen Duc Dung,1 Vu Hai,2 Hoang Van Nam,2 Duong Xuan Nui,1 and Dao Xuan Viet1 | |
| 1 School of Material and Engineering, Hanoi University of Science and
Technology, Hanoi, Vietnam 2 School of Electrical and Electronic Engineering, Hanoi University of Science and Technology, Hanoi, Vietnam |
|
| 14.30 - 15.00 | Coffee break |
| 15.00 - 15.30 | Invited (INV19) |
| An Innovative Approach for Watching Dynamic Conformational Changes in Proteins at Ultrafast and Atomistic Levels | |
| Kien Xuan Ngo | |
| Nano Life Science Institute (WPI-NanoLSI), Kanazawa University, Kanazawa, Ishikawa 920-1192, Japan. |
Parallel Section, D2: Accelerated Materials Property Predictions & Design
Chair: Sanjeev Nayak, University of Connecticut| 13.30 - 14.00 | Invited (INV20) |
| Accelerated Discovery of Cathode Materials for Li-ion Batteries using General-Purpose Neural Network Potentials | |
| Tien Quang NGUYEN and Michihisa KOYAMA | |
| Research Initiative for Supra-Materials, Shinshu University (〒380-8553 Nagano, Nagano-shi, Wakasato 4-17-1) | |
| 14.00 - 14.30 | Invited (INV21) |
| Inverse Design in Photonics Using Finite Different Time Domain and Gradient-based Methods | |
| Van Doan Le, Rémi Colom, and Samira Khadir | |
| Université Côte d'Azur, CRHEA, CNRS, 06560 Valbonne, France | |
| 14.30 - 15.00 | Coffee break |
| 15.00 - 15.30 | Invited (INV22) |
| On-the-fly Machine Learning Potential Accelerates Accurate Lattice Thermal Conductivity Prediction of the Pentagonal Structured Monolayer Materials | |
| Nguyen Thanh Tien,1 Vo Khuong Dien,2 and Pham Thi Bich Thao1 | |
| 1 College of Natural Sciences, Can Tho University, 3-2 Road, Can Tho
City 94000, Vietnam 2 Department of Electrophysics, National Yang Ming Chiao Tung University, Hsinchu 300, Taiwan |
|
| 15.30 - 15.50 | Oral (ORL05) |
| Study of the IV characteristics for quantum-confined bio-molecular nanostructure: DFT and Machine Learning based combined framework | |
| Debarati Dey Roy,1 Pradipta Roy,2 and Nguyen Thanh Tien3 | |
| 1 Department of Electronics & Communication Engineering, B. P. Poddar
Institute of Management & Technology. 137, V. I. P Road,
Kolkata-700052, West Bengal, India 2 Department of Computer Application, Dr. B. C. Roy Academy of Professional Courses. Fuljhore, Jemua Road, Durgapur-713206. West Bengal, India 3 College of Natural Sciences, Can Tho University, Campus II, Can Tho University, 3/2 street, Ninh Kieu District, Can Tho City, Vietnam |
Poster Section
Chair: TBD| 16.00 - 17.30 | PST01 Quantitative Structure-Property Relationship in Predicting Electronic Properties of Polycyclic Aromatic Hydrocarbons and Derivatives from Degree of π-Orbital Overlap to High-Throughput Screening Lam H. Nguyen,1 Tuan H. Nguyen,2 Khang M. Le,1 and Thanh N. Truong3 1 Faculty of Chemistry, VNUHCM-University of Science, 227 Nguyen Van Cu Street, Ho Chi Minh City 700000, Vietnam 2 Department of Chemistry, Emory University, Atlanta, GA 30322, United States 3 Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States PST02 Unravelling polaron and bipolaron in (Li, Na)-doped V2O5 materials: DFT+U computational method Huu T. Do Department of Chemical Engineering, Chicago, Illinois, USA PST03 Prediction of carbon clusters using machine-learning potential Huy Duy Nguyen University of Science, Vietnam National University, Hanoi, 334 Nguyen Trai, Thanh Xuan, Hanoi, Vietnam PST04 Artificial Intelligence/Machine Learning Advances in Screening Lithium-ion Battery Material Guide to Electrodes and Electrolytes Huu Doanh Nguyen,1,2 Lam Tien Pham,3 and Viet Bac T. Phung1,2 1 Digital Materials Science Lab, Center for Environmental Intelligence, VinUniversity, Hanoi, Vietnam 2 College of Engineering & Computer Science, VinUniversity, Hanoi, Vietnam 3 Phenikaa Institute for Advanced Study (PIAS) and Faculty of Computer Science, Phenikaa University, Hanoi, Vietnam PST05 Evaluating Contrastive Learning methods performance on Many-body UMLIPs architecture Thai-Bach Le,1 Huu T. Do,2 and Truong Son Hy3 1 Fulbright University Vietnam, Ho Chi Minh City, Vietnam 2 University of Illinois, Chicago, Illinois, USA 3 Indiana State University, Indiana, USA PST06 Applications of generative molecular AI in drug design Tri M. Nguyen1 and Thanh N. Truong2 1 Faculty of Chemical Engineering, Ho Chi Minh City University of Technology, Ho Chi Minh City, Vietnam 2 Department of Chemistry, University of Utah, Salt Lake City, Utah, United States PST07 Development of Quasicrystals Datasets and Applications to Machine Learning Erina Fujita,1 Chang Liu,1 Yukari Katsura,2,5,6 Kaoru Kimura,1 Asuka Ishikawa,3 Ryuji Tamura,3 Tomoya Mato,2 Koichi Ktahara,4 Keiichi Edagawa,7 and Ryo Yoshida1 1 The Institute of Statistical Mathematics (ISM), Tachikawa, Tokyo, Japan 2 National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, Japan 3 Tokyo University of Science, Katsushika- ku, Tokyo, Japan 4 National Defense Academy, Yokosuka, Kanagawa, Japan 5 Tsukuba University, Tsukuba, Ibaraki, Japan 6 RIKEN, Chuo-ku, Japan 7 The University of Tokyo, Meguro-ku, Tokyo, Japan PST08 Industry-Academia Consortium for Co-creating Polymer Property Database Aiko Takahashi, Yoshihiro Hayashi, and Ryo Yoshida The Institute of Statistical Mathematics, Tokyo, Japan |
Gala Dinner
Chair: TBD| 17.30 - 18.00 | Move to the dinner location |
| 18.00 - 20.30 | Gala Dinner |
Parallel Section, E: Materials Informatics Tutorial
| 7.30 - 12.00 |
Instructors: Phong Pham (Hanoi University of Science & Technology),
Manh-Thuong Nguyen (remotely from Pacific Northwest National
Laboratory), Tuoc Vu
(Hanoi University of Science & Technology), Huan Tran (Georgia Institute
of Technology) Notes to participants: Please do the following preparation steps before the Tutorial Section, the sooner the better. During the Section, participants will be instructed to understand and solve some basic but comprehensive problems of Materials Informatics. More information will follow here soon.
|
| 7.30 - 12.00 | Details will follow. |
| 12.00 - 12.30 | Closing & travel awards |