Advanced Materials Informatics through Comprehensive Integration among Theoretical, Experimental, Computational and Data-Centric Sciences

Strategic Objects

“The invention of innovative catalysts using diverse natural carbon resources”
“Creation, advancement, and systematization of innovative information technologies and their underlying mathematical methodologies for obtaining new knowledge and insight from use of big data across different fields”
“Creation of new functional materials by means of technology for controlling spaces and gaps in advanced materials in order to realize selective material storage, transport, chemical separation, and conversion, etc.”
“Establishment of molecular technology, which is the free control of molecules to bring innovation to environmental and energy materials, electronic materials, and health and medical materials”

Research Supervisor

photo: Shinji Tsuneyuki
Shinji Tsuneyuki (Professor, School of Science, The University of Tokyo)


Through the high-precision knowledge obtained through progress in measurement and analytical techniques, advances in combinatorial synthesis and other high-throughput experimental approaches, dramatic improvements in computing capability, first-principle calculation and other powerful computational science, understanding of the principles of materials science is advancing, and large amounts of related data is being obtained in a short time. In addition, some areas of infomation technology are making remarkable progress in extracting meaning and new knowledge from this large amount of complex data.
In this research area, we aim to establish advanced materials informatics platform tackling new materials design using knowledge obtained through the collaboration and merger of experimental science, theoretical science, computational science, and data-centric science, using the strengths of each approach. We also aim to produce young research leaders who can perform on a global level in future.
Specifically, this includes the following research;
1) Promotion of the discovery of new materials that will realize functions to meet social and industrial requirements, and establishment of guiding principle for materials design
2) Development of inductive methodologies clarifying structure-property correlations and physical law from large-scale, complex data, and discovery and design of novel materials using them
3) Establishment of high-throughput screening of candidate materials that will contribute to high-precision forecasting of the physical properties of unknown substances and experimental design of synthesis and evaluation
4) Development of new physical concepts and methodologies to comprehensively describe, store, and visualize diverse materials data
5) Development of data acquisition, storage and management technology that will contribute to the integration of data-intensive science and materials science, and maintenance of databases, and development of tools for various statistical analysis, machine learning, visualization, etc.
We aim to promote pioneering and innovative research that will dramatically accelerate the materials design and discovery to contribute to many industrial applications in energy, medicine, chemistry and so on, stimulating a paradigm shift in materials science.

Research Area Advisors

・Takeshi Aoyagi
Senior R&D Associate, Corporate Research & Development, Analysis & Simulation Center, Asahi Kasei Corporation

・Satoshi Itoh
Coordinator, Advanced Institute for Computational Science, RIKEN

・Hideki Iba
General Manager, Battery Research Department, Toyota Motor Corporation

・Motoko Kotani
Professor / Director, Mathematics Unit, WPI Advanced Institute for Materials Research, Tohoku University

・Hiroko Sato
Associate Professor, Research Organization of Information and Systems/Researcher, University of Zurich

・Isao Tanaka
Professor, Graduate School of Engineering, Department of Materials Science and Engineering, Kyoto University

・Toyohiro Chikyow
Managing Director, Nano-Electronics Materials Unit Advanced Device Materials Group, National Institute for Materials Science

・Koji Tsuda
Professor, Department of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, The University of Tokyo

・Kiyoyuki Terakura
Fellow, Center for Materials Research by Information Integration, National Institute for Materials Sciecne

・Hiromi Nakai
Professor, Faculty of Science and Engineering, Waseda University

・Tomoyuki Higuchi
Director-General, The Institute of Statistical Mathematics, Research Organization of Information and Systems

Year Started : 2015

Novel materials exploration driven by ab initio calculations and informatics

Research Director:
Isao Ohkubo(MANA Scientists, WPI Research Center, International Center for Materials Nanoarchitectioncs (MANA), Inorganic Nanostructures Unit, Atomic Network Materials Group, National Institute for Materials Science (NIMS))

Machine Learning based Efficient Exploration of Crystal Interface Structures

Research Director:
Masayuki Karasuyama(Assistant Professor, Department of Computer Science, Nagoya Institute of Technology)

Evaluation of synergistic effects in chemical reactions of multinary systems and its application to catalyst development

Research Director:
Masato Kobayashi(Assistant Professor, Faculty of Science, Hokkaido University)

Atomic and electronic structures of functional disordered materials revealed by comprehensive integration of theoretical, experimental, computational and data-centric sciences

Research Director:
Shinji Kohara(Principal Researcher, Synchrotron X-ray Group, Quantum Beam Unit, National Institute for Materials Science)

Materials informatics using effective Hamiltonian approach

Research Director:
Takashi Koretsune(Senior Research Scientist, Center for Emergent Matter Science, RIKEN)

Exploration of Energy Conversion Materials by Ultrafast Screening Method

Research Director:
Akinori Saeki(Associate Professor, Graduate Shool of Engineering, Osaka University)

Development of methods for predicting physical properties using machine-learning techniques

Research Director:
Atsuto Seko(Associate Professor, Department of Materials Science and Engineering, Kyoto University)

Materials design of electrolytes based on the DFT-MD simulation and informatics science.

Research Director:
Keitaro Sodeyama(PRESTO researcher, Japan Science and Technology Agency)

Deep Learning for Large-Scale Data-Driven Prediction of Electronic Properties

Research Director:
Ichigaku Takigawa(Associate Professor, Graduate School of Information and Technology, Hokkaido University)

Integration of Data Mining and Structure Analysis for Materials Design

Research Director:
Hieu Chi Dam(Associate Professor, School of Knowledge Science, Japan Advanced Institute of Science and Technology)

Microstructure simulation techniques for accelerating the development process of structural materials

Research Director:
Yuhki Tsukada(Assistant Professor, Graduate School of Engineering, Nagoya University)

Semi-supervised learning of “skilled measurement” and beyond in materials science

Research Director:
Chihiro Nakajima(Assistant professor, Advanced institute of material researches (AIMR), Tohoku University)

Comprehensive description of the amorphous structure based on the topological data analysis and feature extraction

Research Director:
Takenobu Nakamura(Assistant professor, Advanced institute of material researches (AIMR), Tohoku University)

Computational molecular design of the lanthanide luminescence materials from the database of emission and quenching pathways

Research Director:
Miho Hatanaka(Assistant Professor, Faculty of Science and Engineering, Kinki university)

Theoretical Design for Strongly Correlated Topological Materials by Combining Ab Initio Numerical Approaches and Spectroscopy

Research Director:
Youhei Yamaji(Project Lecturer, Quantum-Phase Electronics Center, The University of Tokyo)

Year Started : 2016

Establishment of a novel spectrum analysis technology by machine learning and first-principles calculations

Research Director:
Hidekazu Ikeno(Special Lecturer, Research Organization for the 21st Century, Osaka Prefecture University)

Exfoliation Control of Inorganic and Organic Layered Materials

Research Director:
Yuya Oaki(Associate Professor, Faculty of Science and Technology, Keio University)

Development of basic technologies for analyzing microscopic electronic properties of functional solid state nanostructures

Research Director:
Tomohiro Otsuka(Research Scientist, Center for Emergent Matter Science, RIKEN)

Development of database for exploring promising semiconductor materials

Research Director:
Yu Kumagai(Project Associate Professor, Materials Research Center for Element Strategy, Tokyo Institute of Technology)

Topological structure analysis of polymeric materials

Research Director:
Takahiro Sakaue(Assitant professor, Faculty of Science, Kyushu University)

Informatics for Microstructure Measurements in Materials Science

Research Director:
Motoki Shiga(Assistant Professor, Department of Electrical, Gifu University)

New mathematical approach of high-accuracy quantum many-body calculations using machine learning for strongly correlated electron systems

Research Director:
Naoto Tsuji(Research Scientist, Center for Emergent Matter Science (CEMS), RIKEN)

Automated design of fluorescent molecules based on a conical intersection database

Research Director:
Yu Harabuchi(PRESTO Researcher, Japan Science and Technology Agency)

Database-driven Search, Selection and Evaluation of New Li Ion Conductive Ceramics for Li Ion Battery Application by Combining Materials Simulations and Informatics

Research Director:
JALEM Randy(PRESTO Researcher, Japan Science and Technology Agency)

Efficient searching of materials structure using Bayesian inference

Research Director:
Kenta Hongo(Assistant Professor, School of Information Science, Japan Advanced Institute of Science and Technology)

Understanding structure-property relationship of interface using informatics approach

Research Director:
Teruyasu Mizoguchi(Associate Professor, Institutte Industrial Science, University of Tokyo)

Cooperation of molecular simulation and machine learning for exploring novel functional materials realized with specific mixing rates

Research Director:
Hirotoshi Mori(Associate Professor, Faculty of Core Research, Ochanomizu University)

Year Started : 2017

Design of high-performance organic semiconductors: Form computational discovery to experimental evaluation

Research Director:
Naoya Aizawa (Research Assistant Professor, Advanced Electronics Materials Research Division, INAMORI Frontier Research Center, Kyushu University)

Design of sparse modeling for material research

Research Director:
Yasuhiko Igarashi (PRESTO Researcher, Japan Science and Technology Agency)

Revealing the fundamental principle and establishing a structural index for stable crystalline interfaces via discrete geometry and topology

Research Director:
Kazutoshi Inoue (Assistant Professor, Advanced Institute for Materials Research, Tohoku University)

Development of spin-driven thermoelectric materials by machine learning with high predictability and understandability

Research Director:
Yuma Iwasaki (Researcher, IoT Devices Research Laboratories)

Atomic Engineering of Nanocarbon Materials using Machine Learning

Research Director:
Toshiaki Kato (Associate Professor, Department of Electronic Engineering, Tohoku University)

Creation of novel functional metal hydrides based on autonomous thin film growth processes

Research Director:
Ryota Shimizu (PRESTO Researcher, Japan Science and Technology Agency)

Development of a novel lithium ion conductor searching method with a combination of the synthetic science and informatics technology

Research Director:
Kota Suzuki (Assistant professor, Department of Chemical Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology)

Material design through fusion of multipole theory and data science

Research Director:
Michi-To Suzuki (Research Scientist, Center for Emergent Matter Science, RIKEN)

Developments of next-generation density functional theory and reaction prediction system under homogeneous catalysts based on quantum chemistry and informatics

Research Director:
Junji Seino (Assistant Professor, Waseda Research Institute for Science and Engineering, Waseda University)

Integration of High Throughput Screening Systems and Machine Learning for Developing Innovative Solar Cell Materials

Research Director:
Daisuke Tanaka (Associate Professor, Department of Chemistry
School of Science and Technology, Kwansei Gakuin University)

Functional design of two-dimensional devices using the data-centric multi-dimensional X-ray imaging

Research Director:
Naoka Nagamura (Researcher, Research Center for Advanced Measurement and Characterization, National Institute for Materials Science/
Assistant Professor, Institute of Multidisciplinary Research for Advanced Materials, Tohoku University)

Materals informatics for analysis of biointerfaces and design of biomaterials

Research Director:
Tomohiro Hayashi (Associate Professor, Department of Materials Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology)

Recommender system for synthesis of novel inorganic compounds

Research Director:
Hiroyuki Hayashi (Assistant Professor, Department of Materials Science and Engineering, Kyoto University)

Development of First-Principles Quantum Many-Body Simulator Based on Artificial Neural Network Theory

Research Director:
Takeshi Yanai (Associate Professor, Institute for Molecular Science, National Institutes of Natural Sciences)

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