April 13, 2023

Summary of Research Center Project* Compile in English withinA4 2 pages.

Center name: Institute for Chemical Reaction Design and Discovery (ICReDD)
Host institution: Hokkaido University
Head of host institution: Kiyohiro Houkin (President)
Center director: Satoshi Maeda, Professor, Faculty of Science
Administrative director: Koichiro Ishimori (Vice President)
1) Overall Framework of the Center Project
The ultimate goal of the Institute for Chemical Reaction Design and Discovery (ICReDD)
is to acquire an in-depth understanding of chemical reactions by analyzing complex networksof chemical reaction paths in order to accelerate the efficiency of the development of new
chemical reactions. These new chemical reactions will generate advanced materials and reduce the useof energy and natural resources, which is indispensable for a prosperous and sustainable future ofhumanity. We aim to accomplish this objective in a research environment that integrates
computational, information, and experimental sciences. Considering that the current trial-anderror approach to the development of new chemical reactions is time-consuming and inefficient, newmethods for the development of bespoke chemical reactions should be a key factor toward revolutionizing
the entire field of science. By using state-of-the-art reaction path search methods based on quantum
chemical calculations and collaborating with information and experimental scientists, we establish the newacademic field “Chemical Reaction
CReDD
Design and Discovery (CReDD)”, which
provides substantial knowledge on
chemical
reactionsthatallowsefficiently developing of advanced
chemical reactions and materials.
2) Content of Research
The development of new reactions
by CReDD can be subdivided into three
categories, depending on the size ofthe target molecules. The 1st category
creates reactions that add high value toabundant and/or inexpensive resources (small molecules; ~100 atoms), e.g. synthesis of amino acids from
CO2. The 2nd category is concerned with the synthesis of high-tech materials (macromolecules; ~10,000
atoms), e.g. synthesis of highly efficient light-emitting materials and ultrahigh-strength carbon materials
for space elevators. In the 3rd category, CReDD is used to investigate cellular and biochemical reactions,and some of the materials developed in the 2nd category are used in advanced medical care (complex
molecules; > 10,000 atoms), e.g. for the establishment of new diagnostic tools and treatment strategies.
In collaboration with information science, Prof. Maeda’s automated reaction path search method (AFIR) is
used to identify optimal synthetic paths to target structures. The real material that is significantly importantand desired by human society is synthesized by experimental scientists on the basis of the theoreticalprediction.
3) Interdisciplinary Research
AFIR allows the extraction of the molecular behavior that is crucial for chemical reactions. Still, when
AFIR is applied to more realistic systems, the time required to carry out the necessary complex calculations
is relatively long. This obstacle can be circumvented using established methods in information science (e.g.

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Institute for Chemical Reaction Design and Discovery (ICReDD)

high-speed algorithms), which dramatically reduce
the time and cost for these calculations.
Subsequently, experimental scientists carry out thepractical verification of the proposed reactions, andthe experimental results are analyzed and used asdata feedback for the information scientists to
extract new insights and apply these to thechemical reaction design. The success of CReDD
would not only benefit areas that are directly
related to the chemical industry, but also the global environment, life sciences, and society in general. The
ICReDD should thus act as an initiator and incubator for rapid, productive, and innovative research basedon chemical reactions that affect all aspects of society.
To advance fusion research practically, we have established several flagship and bottom-up projects
that are being pursued by teams comprising multiple groups. Ideas of bottom-up projects are created byyoung researchers in ICReDD. Tackling these projects will enable us to continuously deliver high-impact
outcomes featuring our young researchers.
In addition, we have launched three new initiatives aimed at improving the international recognitionof the center and facilitating the quick implementation of our research outputs. These initiatives are theList Collaboration Platform, led by Professor List, the Mitsui Chemicals-ICReDD Innovative Chemical
Reaction Design Laboratory, and the Clinical Platform for Chemical Reaction Collaboration, developed inpartnership with the School of Medical Science.
4) International Research Environment
Three world-leading researchers from foreign research institutes have been invited to participate in
the ICReDD. Research groups have been established for foreign PIs, and Co-PIs and research staff havebeen employed to support and manage the research groups in close collaboration with the foreign PIs,
given that the latter also serves at their home institutions. Recruitment at the ICReDD has been based on
a competitive, international selection process, and the goal of ~30% of the researchers being foreign
has been met. We have established an international hospitality support system for foreign researchers.
We have established the MANABIYA (an old Japanese word for "school") system in the ICReDD
to educate young researchers and graduate students on collaborative research that integrates
computational, information, and experimental sciences in order to realize a global circulation system forworld-class scientists in the integrative research area CReDD. We have built a broad collaboration network
through the ICReDD research.
5) Center Management and System Reform
Project management: The director, Prof. Maeda, will serve for a minimum of 10 years, seconded by
the vice director, Prof. Ito. Decision-making rights regarding central matters of institute management (e.g.
recruitment and budgetary discretion) rests exclusively with the director of the ICReDD. Depending on the
progress of research, the roles of each PI are reviewed and evaluated periodically by the director, andappropriate incentives and/or replacements are implemented. In order to strengthen cooperation with the
University Executive Office and to ensure that decisions made by the University are promptly reflected at
ICReDD, the Vice President was appointed as the Administrative Director. Monthly meetings are held with
the President to discuss management, including future plans. The research support department creates a
research environment that allows researchers and students to engage in their research without
administrative interruptions.
In order to prevent research misconducts, in addition to thorough ethics education within ICReDD, a
new department will be established to manage experimental data, and efforts will be made to make thecenter a global standard in terms of research transparency.
Research environments and establishing an independent research center: A collaborative
research space including the MANABIYA system and the Inter-science Salon space have been installed in

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the Creative Research Institution building (CRIS). The CRIS Global Facility Center manages instrumentspurchased at the ICReDD. Using the support system of each PI’s affiliated department reduces the burdenof administrative work for the PIs and ensures that research and education is their prime concern. At thelaunch, the ICReDD has secured operational funding from the university that is at least equivalent to the
WPI grant. CReDD and MANABIYA will eventually be transformed into the new "Graduate School ofChemical Reaction Design and Discovery”. We will also create a permanent organization for theacquisition of private funding by e.g. hosting researchers from industry and establishing research consortia.
To maintain a consistently high level of scientific excellence, ICReDD will establish a dynamic personnel
appointment system that allows distinguished researchers to lead a second group within ICReDD while
also periodically assessing and refreshing the composition of research teams as needed. The ICReDD will
incorporate research areas beyond its three core fields, such as humanities and social sciences, which arerequired for the promotion of research and the reformation of CRIS. By sharing new management systems
acquired through the WPI, the ICReDD will finally contribute to the reorganization of the University.

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June 19, 2023

Research Center Project* Compile in English within 20 A4 pages.

Center name: Institute for Chemical Reaction Design and Discovery (ICReDD)
Host institution: Hokkaido University
Head of host institution: Kiyohiro Houkin (President)
Center director: Satoshi Maeda, Professor, Faculty of Science
Administrative director: Koichiro Ishimori (Vice President)
1) Overall Framework of the Center Project* Cleary and concisely describe your center’s mission statement as a WPI center, its identity, and its goals toward achieving the objectivesof the WPI program.

[Summary of the Research Center]
The ultimate goal of the Institute for Chemical Reaction Design and Discovery (ICReDD)
is to “revolutionize chemical reaction design and discovery” by acquiring an in-depth
understanding of chemical reactions by analyzing complex networks of chemical reaction
paths in order to accelerate the efficiency of the development of new chemical reactions.
These new chemical reactions will generate advanced materials and help to reduce the use of energy andnatural resources, which is indispensable for a prosperous and sustainable future of humanity. We aim toaccomplish this objective via the establishment of a research environment that integrates
computational, information, and experimental sciences.
Considering that the current trial-and-error approach to the development of new chemical reactions istime-consuming and highly inefficient, developing methods for the controlled development of bespoke
chemical reactions should be a key factor toward revolutionizing the entire field of science. Using stateof-the-art reaction path search methods based on quantum chemical calculations and collaborating withinformation and experimental scientists, we are establishing the new academic field “Chemical Reaction
Design and Discovery (CReDD)”, which enables us to acquire substantial knowledge on chemical reactions
and efficiently develop advanced chemical reactions and materials. Moreover, we establish the
MANABIYA (an old Japanese word for "school") system in the ICReDD to educate young
researchers and graduate students on collaborative research that integrates computational,
information, and experimental sciences in order to realize a global circulation system for world-classscientists in the integrative research area CReDD.
[The Necessity of Establishing the Research Center]
Chemical reactions provide access to the multitude of chemical compounds (e.g. agrochemicals,
pharmaceuticals, and materials) that have allowed humanity to prosper. However, the development of
new chemical reactions is usually time-consuming and laborious, while the probability of success is
uncertain at best. In order to shorten the development period, many studies have until recently applied
theoretical and computational science in an attempt to better understand chemical reactions and to design
new reactions. However, it remains incredibly complicated to understand the fundamental aspects ofchemical reactions based on the quantum dynamic behavior of atoms and molecules. Furthermore,conventional quantum chemical calculations occupy vast amounts of computation resources, rendering
this approach less than efficient. Yet, the demand for new chemical reactions has never been higher inthe context of e.g. the chemical industry, global resource exploitation, the environment, and human
Hokkaido University-1
Institute for Chemical Reaction Design and Discovery (ICReDD)healthcare. Unless significantly more efficient methods for the development of new chemical
reactions are established, it will be difficult to maintain the current growth of humanity while
maintaining or increasing the current standard of living.
[Strategy to Establish the Research Center and Specific Goals]
To solve these problems, we are establishing the new field called “Chemical Reaction
Design and Discovery (CReDD)” in order to efficiently develop and understand new chemical
reactions by combining computational, information, and experimental sciences. By establishing
the Institute for Chemical Reaction Design and Discovery (ICReDD), which is the first of its kind, we arepromoting cutting-edge, integrated collaborative research, and establishing a new era of research on
chemical reactions. The development of chemical reactions based on experimental trial-and-error typicallyrequires several decades in order to develop a single new chemical reaction. To circumvent this obstacle,
Prof. Maeda, the director of the ICReDD, has developed the “automated reaction path search (AFIR)” asa new method for the computational search of chemical reactions. Although this method is highly
innovative and predicts the desired chemical reactions with high precision, it still requires vast amounts ofcomputation resources. To address this issue, we use information science and the expertise frominternational leading researchers hosted by Hokkaido University in order to identify important reaction
paths in a manner that allows high-speed calculations. Internationally leading experimental scientists at
Hokkaido University (e.g. authors of top 1% paper(s) in high-impact journals and/or highly cited authors)carry out the experimental validation of the chemical reaction development.
The experimental scientists also provide feedback for the computational and information scientists, which
help to improve the understanding of the reaction network. Via the integrated method described above,it becomes possible to identify promising experiments in advance, i.e., the exploration of the reaction path
network can be prioritized according to the predictions. The time required for the development of newreactions can thus be reduced substantially compared to conventional methods that rely on trial and error.
Additionally, with this method, it should be possible to understand the complicated transformation of many
substances, which is relevant forother academic fields related to

CReDDchemical reactions. Especiallyfor the three core areas ofresearch(computational,

information, and experimental
sciences), Hokkaido University
has already established itself asa prominent global institution
that

providesastrongfoundation on which the goals of
CReDD can be achieved. At the
ICReDD, we further establish the MANABIYA system, which is a crucial strategic aspect in order to ensure
the development of world-class human resources. Via the MANABIYA fostering system, the ICReDD
establishes national and international collaborations with other research centers by i)developing a new area of research (CReDD), ii) restructuring the organization of Hokkaido
University, and iii) establishing the new graduate school “School of Chemical Reaction Design
and Discovery”. The integrated research on CReDD has led to the development of highly efficient
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chemical reactions that can afford high-value-added chemicals with applications in agro- andenvironmental chemistry, pharmaceutical and materials science, medical technology, as well as energy
and resource management. The target reactions and molecules are carefully selected based on the impact
on the society through discussion among broad research communities and with many companies.
2) Content of Research2) -1 Research fields* Write in your target research field(s)* Describe the importance of the target research field(s), including the domestic and international R&D trends in that research domain
and neighboring field(s), and describe the scientific and/or social significance of the field(s).
* Describe the value of carrying out research in the field(s) as a WPI center (e.g., Japan’s advantages in the subject fields, the project’s
international appeal as an initiative that challenges world-level science issues, and the future prospects of the research)* List up to 5 centers either in Japan or overseas that are advancing research in fields similar to the center’s field(s), and evaluate
research levels between your center and those centers.

[Establishment of the Research Field Chemical Reaction Design and Discovery]
The objective of our institute is to “revolutionize chemical reaction design and discovery” by
establishing the new research field “Chemical Reaction Design and Discovery (CReDD)” in order to gain afundamental understanding of the intricacies of chemical reactions, which represent very complicatedquantum dynamical phenomena, and to develop new chemical reactions at high speed. The developmentof chemical reactions may help to alleviate serious social problems such as increasing industrial waste andfood shortages and contribute to a more sustainable future society. For that purpose, we areintegrating computational, information, and experimental sciences. Among these threescientific areas, collaborations between two of these three fields is relatively common, while
collaborations between all three areas remain elusive. The ICReDD is designed to fully integrateworld-leading research at Hokkaido University on reaction path search (computational science),mathematical and statistical modeling (information science), and cutting-edge experimental verification of
the proposed models and pathways in order to realize a prediction-based design and rapid development
of bespoke chemical reactions.
The ICReDD also plays a central role in the development of world-leading young researchers whomaster techniques in computational, information, and experimental sciences. In the ICReDD, allreaction paths for the synthesis of target compounds from feedstock chemicals are
systematically investigated de novo. This is an unprecedented approach that stands in sharp
contrast to existing informatics projects. Materials informatics and chemoinformatics projects suchas the materials genome initiative in the USA, the materials research by information integration initiativeof the National Institute for Materials Science (NIMS) and the Novel Materials Discovery (NOMAD)
laboratory in the EU generally design target materials rather than reactions, which is similar to theoperational principle of AIMR (Tohoku WPI). Literature-based projects such as PubChem in the USA,
Reaxys (Elsevier), and SciFinder (American Chemical Society) search for known reactions.
In contrast, the focus of the ICReDD is placed on discovering a variety of unknown reactions, which
fundamentally changes the system of field integration and collaborative research. Although several
established WPIs, such as the ITbM (Nagoya WPI) and the MANA (NIMS WPI) continuously develop new
purpose-orientated molecules and materials using chemical reactions, these are obtained using classicaltrial-and-error approaches. In contrast, the integrated approach of the ICReDD leads to numerous newreactions, each of which should efficiently generate bespoke chemicals and materials. The potential ofthis approach to deliver successful collaborative research is highly promising. The ICReDD

Hokkaido University-3
Institute for Chemical Reaction Design and Discovery (ICReDD)should therefore become a benchmark for rapid, productive, and innovative research on new
chemical reactions. The ICReDD also plays a crucial role to promote these innovative and integrative
research methods to a higher level by disseminating the results beyond immediate institutional boarders.
2)-2 Research Objectives and Plans* Describe in a clear and easy-to-understand manner by the general public the research objectives that your project seeks to achieveby the end of its grant period (in 5 years). In that process, what world-level scientific and/or technological issues are you seeking tosolve? What will be the expected impact of the scientific advances you aim to achieve on society in the future?
* Describe concretely your research plan to achieve these objectives and any past achievements related to your application.

[Objectives of Chemical Reaction Design and Discovery (CReDD)]
The extremely advanced materials that propel modern societies cannot be obtained for free, as they
always represent the product of chemical processes that turn bulk and/or feedstock chemicals into valueadded compounds using chemical reactions as tools. The objective of CReDD is the development of new
chemical reactions that allow the effective synthesis of target compounds under concomitant minimizationof the use of exhaustible resources (materials and energy). The development of new reactions in thecontext of CReDD can be subdivided into three categories, depending on the size of the target
molecules. In the first category, CReDD aims to create reactions that add high value to abundantresources and/or low-value substances (small molecules of ~100 atoms), while the second category
is concerned with the synthesis of high-tech materials (macromolecules of ~10,000 atoms). The third
category is concerned with the use of CReDD for cellular and biochemical reactions, whereby some of thematerials developed in category 2 are applied to advanced medical care (complex molecules > 10,000
atoms). In the early stage of the ICReDD, we select model reactions for proof of concept.
Then, in the middle to the later stage, reactions that have a significant impact on the society
are carefully selected based on the discussion with the broad scientific community members
and companies.
The key technique used in the CReDD is the automated reaction path search method (AFIR) that has
been developed by Prof. Maeda, who is the director of the ICReDD. AFIR allows the accurate prediction ofvarious reaction pathways to produce value-added target molecules from simpler starting materials. In
order to apply this method effectively to relatively large molecules, which would conventionally incur
prohibitively high costs for calculations and produce extremely complex experimental data, suitable
information science tools (e.g. mathematical models and statistical analysis techniques) are developed andapplied. As the complexity of such models and techniques increases with the increasing size of the target
molecules, CReDD is initially concerned with relatively simple molecular systems (category 1) and before
subsequently advancing to more complex systems (categories 2 and 3).

Previous method for the development of reactions
Unknown reaction
pathway network

A＋ B
Starting
materials

X-Z: undesiredside products

X

?

C
Z

Desiredproduct

Chemical reaction(CReDD)
Chemical
reactiondevelopment
development(CRD) in thethe ICReDD
ICRD
Reaction path
networkThe ‘true’ reaction pathway remains unknown for most reactions. To
optimize the yield of the desired product under concomitant
minimization of the efforts/costs, laborious and/or time-consuming
trial-and-error experiments are usually required.

X

A ＋ B
Starting
Materials Suppressionof side products

Y

Expanding toother fields

CYZ

Desiredproduct✔ Predictive
reaction design

New reactions will be predicted by calculating chemical reaction paths,
which does not require laborious and/or time-consuming trial-anderror experiments and should thus significantly accelerate thedevelopment of new reactions.

Hokkaido University-4
Institute for Chemical Reaction Design and Discovery (ICReDD)To advance the actual research in ICReDD based on the aforementioned fusion concept, we havecontinuously worked on several flagship projects. As for FY2022, six projects shown in the figure below
are running in parallel. Among the six
projects, Project-I is special and serves as
thefoundation

computational

of

and

ICReDD.

All

informatics

PIs

collaborate with Project-I and provide
feedback on the application of their tools toother projects. Project-I is closely related to
all

the

other

projects

andprovidescomputer-aided acceleration tools for them.
Duringthemonthlymeetings,

allcomputational and information sciences groups come together to share successful and unsuccessful cases
based on their contributions to the other flagship projects. This feedback loop allows us to stay updatedwith the latest state-of-the-art computational and informatics tools used in these projects, and helps us tofurther advance these tools. The other projects exhibit a hierarchical complexity, where the complexity
increases in the order of the project number. In other words, the number of atoms involved in the reaction
treated in each project increases in this order. Tackling these projects with varying complexities
simultaneously will enable us to establish a comprehensive set of tools that can be applied to a wide rangeof problems in chemical and materials sciences. Below, the six flagship projects are described in brief:
Project-I: Computational and informatics tools development. Project-I shares successful andunsuccessful cases of applications of computational and informatics tools to other projects and discusses
ideas on their further development. This feedback loop between Project-I and the other projects
strengthens our foundation and helps accelerate all our projects. Such an effort will create a range ofcomputation-aided reaction design strategies that can be tailored to individual cases. In the first half of
the WPI period, Project I contributed to the development of the QCaRA/AFIR approach, which combines
the AFIR method with a graph-theory-based method for calculating reaction yields, leading to the firstprinciple discovery of previously unexplored chemical reactions. In addition, a cheminformatics-based
approach to predicting the enantioselectivity of organocatalysis has contributed to the discovery of new
catalysis.
In the second half of the WPI period, we will continue these efforts. Specific methods that we willdevelop are an integrated computational-informatics method for designing an appropriate organometallic
catalyst for a given chemical transformation (related to project-II), an integrated computationalinformatics method for designing a high-performance organocatalyst that achieves asymmetric activationof unfunctionalized molecules (related to project-III), a simulation method for identifying unknown
intermediates generated in a ball mill reaction environment (related to project-IV), a theory for modelingthe influences of mechanical impacts (related to project-IV), a simulation method for studying the behaviorof radical fragments formed by mechanical stretching force (related to project-V), and an informatics
method for accelerating drug discovery for eradicating cancer stem cells (related to project-VI).
Project-II: New reaction design and discovery from scratch. This project tackles the highly
ambitious objective of predicting new reactions from scratch using quantum chemical calculations. So far,
we have demonstrated multiple successful examples of (non-catalytic) small molecule synthesis.
In the second half of the WPI period, we will focus our efforts on the discovery of catalysis. This can

Hokkaido University-5
Institute for Chemical Reaction Design and Discovery (ICReDD)be done in part on the basis of the achievements in non-catalytic reactions made in the first half of the
WPI period, but is a much more complex matter requiring the further development of computational andinformatics tools. The goal of this project is to establish a systematic design flamework for discovering aorganometallic catalyst that can achieve previously unexplored chemical transformations.
Project-III: Catalyst design and discovery through screening. This project entails finding the
optimal substituents for a catalyst through a computational screening process. To date, we havedemonstrated a successful example of improving to enhance the enantioselectivity of List's IDPi catalyst
for a known chemical transformation by using an informatics approach to screen and optimize the catalytic
conditions.
The goal of this project is to achieve an asymmetric activation of unfunctionalized molecules using acomputational and informatics approach. Such a transformation is highly ambitious for an organocatalyst
and may be an appropriate goal for the second half of the WPI period.
Project-IV:

Explorationofmechanochemical

synthesis.

This

project

focusesonmechanochemical synthesis using ball mills. This synthetic method has emerged as a highly promising tool
in organic synthesis. However, our understanding of the process and its applicability is not yet sufficient.
The goal of this project is to broaden its applicability, elucidate unexpected species unique to this
synthesis, and construct a theory for modeling the influences of mechanical impacts. In the first half of
the WPI period, we have investigated novel types of ball mill reactions such as the cross-coupling of solidmaterials and synthesis of new organometallic reagents like the solid-state Grignard reagents. In thesecond half, based on the rational design of mechanochemical reactions, we will further expand its
applicability and achieve solid-state photoredox reactions, synthesis of new organometallic reagents suchas solid-state organocalcium compounds, decomposition and recycling of polymer materials, and highly
efficient organocatalytic reactions in a ball mill.
Project-V: Understanding and controlling polymer properties, formation, and degradation.
The project involves the design of polymer properties through simulation, visualization of polymer
mechanoradicals, utilization of polymer mechanoradicals, the design of polymer sequences to maximize
desired properties, and more. To date, we have established a computational method to identify radical
fragments formed by mechanical stretching force and applied it to generic polymers and double networkhydrogel polymers.
In the second half of the WPI period, we will find a design principle to maximize the performance ofmuscle-like double-network hydrogels. This will be done by studying the behavior of radical fragments
formed by mechanical stretching force using both experimental measurement techniques andcomputational reaction pathway exploration. These measurement and pathway exploration tools will be
used in another application that degrades polymeric materials in plastics by mechanical impact and uses
them to synthesize useful materials.
Project-VI: Cancer diagnosis utilizing new materials and measurement techniques. In thefirst half of our WPI period, we discovered the hydrogel-activated reprogramming phenomenon (HARP).
This has been achieved utilizing the double-network hydrogel material developed by our PI. In
collaboration with Dr. Mano, Director of the National Cancer Center, the effectiveness of the rapid cancer
stem cell generation method using HARP was confirmed. The results confirmed that cancer stem cells
obtained by this method have the same profile as those obtained by conventional methods. In FY2022,
we have launched a consortium called the “Clinical Platform for Chemical Reaction Collaboration” inpartnership with the School of Medical Science. Through this consortium, we aim to accelerate the

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utilization of our chemical products in medical diagnosis and treatment. In order to further accelerate
fusion research between chemistry and clinical medicine, the center has changed experimental sciencePIs from Prof. Sawamura to Prof. Ogawa (Chemical Biology) in FY2023 to realize efficient cancer treatment
methods based on detailed chemical manipulations.
There are two directions in this project: one is to understand HARP properly and another is to achieve
its clinical application. In the second half of our WPI project, we will address both of these topics
simultaneously, through a fusion team among chemical biologists, materials scientists, informaticians,
tumor pathologists, clinicians, and medical doctors.
Bottom-up project: Additionally, we have called ideas from young researchers every year andlaunched them as bottom-up projects. Based on their outcomes, successful bottom-up projects arepromoted to flagship projects, while underperforming flagship projects are evaluated and may bediscontinued. This approach allows us to consistently deliver high-impact outcomes featuring our young
researchers.
Strategies of industry-academia collaboration for implementing research results insociety: To make the latest computational methods developed at ICReDD widely available to society,“GRRM20” was launched from HPC Systems, Inc. in 2021 under a program license agreement with the
University, in which the latest features of the AFIR method are available. GRRM20 is a "technology neededin society" that companies also need, and selling it is one of the center's contributions to society. The
center already established a system for the use of this program in MANABIYA (INDUSTRY) for joint
research with companies. With the aim of further implementing research results in society, the center will
accelerate its industry-academia collaboration in the second half of the grant period by utilizing theindustry-academia collaborative research space in the new building. The results have already materialized
as new industry-academia collaborations in ICReDD. From FY2023, "Mitsui Chemicals-ICReDD Laboratory"
as one of the Industry Creation Laboratories will be launched for joint research focused on the swift, highprecision design of new reactions that will contribute to the development of high-performance materials
and the creation of a recycling-oriented society, based on ICReDD's strength in chemical reaction designand discovery, which integrates the three fields of computational science, information science, andexperimental science, and Mitsui Chemicals' knowledge of materials development. Another company isconsidering establishing a similar industry creation laboratory. Additionally, efforts will focus on achieving
further advances in chemical reaction design and discovery via research and development of newcomputational science and information science technologies. These initiatives will lead to the rapid
implementation of our research outputs in social and industrial applications.
2)-3 System for advancing the research* Describe the center’s research organization (including its research, support and administrative components) and your concept forbuilding and staffing the organization.
* Describe your concrete plan for achieving the center’s final staffing goal, including steps and timetables.
* If the center will form linkage with other institutions, domestic and/or foreign, by establishing satellite functions, provide the name(s)of the partner institution(s), and describe their roles, personnel composition and structure, and the collaborative framework with thecenter project (e.g., contracts to be concluded, schemes for resource transfer).
* If the center will form linkage with other institutions, domestic and/or foreign, without establishing satellite functions, provide thenames of the partner institutions and describe their roles and linkages within the center project.
* Appendix: “List of Principal Investigators” (to be attached)* Appendix: “Composition of personnel in center” (to be attached)[Research Organization]
Computational Science: The director of the ICReDD, Prof. Maeda, heads an internationally leading

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research group concerned with computational chemistry; Prof. Maeda has developed the automatedreaction path search method (AFIR) (PCCP 2013; top 1% paper), which is used to predict reaction
path networks for various chemical reactions. The establishment of the reaction path network is
crucial for the integrated nature of this initiative. In cases where reactions involve an excited state, Prof.
Taketsugu, who has extensive experience in calculating photoreaction processes, performs high-precisioncalculations. Prof. Rubinstein (Duke University), a specialist in the computational science of polymer
models, examines complex reaction systems including macromolecules (polymers and gels). In addition
to these PIs, we appoint associate professors and (post)doctoral research fellows who are familiar withcomputational science in order to model macromolecules and complex systems based on the results fromthe high-precision calculations on reactions involving small molecules.
Information Science: As chemical reactions have far-reaching implications at the micro, meso, andmacro level, information science uses statistical and mathematical models to analyze and unveil complex
multi-layer hierarchical systems with cross-layer coordination. This should allow bridging the gap
between different hierarchical layers (from quantum and physical chemistry to biophysics tocell biology) and also disentangling the complex nature of chemical reaction networks that has been
exposed by Prof. Maeda’s research. Prof. Arimura (data mining), who is a world-leading expert onscalable data mining, led the design of efficient algorithms for the discovery of knowledge in thecomputational and experimental data that has been accumulated in the ICReDD’s cross-sectional research.
In FY2019, we changed information science PIs from Prof. Arimura to Prof. Yoshioka (Knowledge
Engineering) (Director of Global Stations for Big Data and Cybersecurity, GI-CoRE) to realize an efficient
information retrieval from experimental databases and literature. Prof. Iwata (Mathematical Engineering)from the Graduate School of Information Science and Technology at the University of Tokyo joined as a PI
in FY2020. Prof. Iwata develop an informatics tool to extract useful information for chemical reaction
design and discovery from the AFIR reaction path map database (AFIR3M-DB) used at ICReDD, supporting
the development of an efficient database. Prof. Varnek (chemoinformatics, University ofStrasbourg) integrates computational and experimental sciences in category 1 using state-of-the-art
chemoinformatics methods for molecular screening and reaction design. Prof. Komatsuzaki(mathematical science), who is experienced in the analysis of chemical reaction networks, works on themathematical modeling of macromolecules and complex systems. Prof. Takigawa, an expert in machinelearning, establishes data-driven predictive models based on machine learning and data science to extract
maximum information from the diverse kinds of available data. This approach provides a rational strategy
for the optimal design of experiments as well as the design and discovery of bespoke functional materials
and life-science-related molecules.
Experimental

Science:

Experimental

scientists

createthe

CReDD

outputvia

theimplementation of reactions at various hierarchical levels. For the development of high-valueadded reactions (category 1), we target a broad variety of molecules that range from pharmaceuticals tofunctional materials. Vice Director Prof. Ito (synthetic chemistry) and Prof. Sawamura (catalysis)
address transition-metal-catalyzed reactions, while Prof. List (reaction design, Max Planck Institutefor Coal Chemistry), who is a world-renowned expert on reaction design, investigates catalytic organic
reactions for the efficient development of reactions without having to rely on trial-and-error methods. In
category 2, Prof. Hasegawa (optical material science) develops high-performance light-emitting
materials based on the predictions of the excited-state calculations performed by Prof. Taketsugu, while
Prof. Gong (polymer science), who is a gel materials expert, creates stimuli-responsive materials that e.g.

Hokkaido University-8
Institute for Chemical Reaction Design and Discovery (ICReDD)

toughen upon exposure to mechanical stimuli and that can decompose or deteriorate in a controlledmanner. Prof. Inokuma (structural chemistry) performs structural analyses of the obtained
macromolecules and provides feedback for the collaborators concerned with information science. The thus
obtained experimental information helps to the reduce the calculation costs in category 2. During theexperimental verification of category 3, In order to accelerate fusion research between chemistry andclinical medicine, we have changed experimental science PIs from Prof. Sawamura to Prof. Ogawa(Chemical Biology) in FY2023 to realize efficient
cancerchemicaltreatment

methods

manipulations.

based

on

detailed

Prof. Tanaka(tumorpathology), who is an expert in disease-function
analysis, investigates complex cell responses using
the new materials obtained in category 2. In
collaboration with information science researchers,
he aims to effectively find hidden biochemical
reaction systems that are hampered by diseases. The experimental researchers then develop innovative
regenerative medical strategies that do not require genetic engineering, novel diagnostic tools for cancer
to overcome cell variation, and biocompatible materials that can control cellular responses.
Integrated Research Center and Collaboration Organizations: The ICReDD hosts ~100
members, which includes ~30 coordinators and support staff. We invite foreign PIs using a crossappointment system and encourage the creation of sub-research groups that host full-time Co-PIs and(post)doctoral research fellows at Hokkaido University, which provide significant valuable leadershiptraining for younger researchers. PIs invite and host foreign researchers in order to further theirprofessional development in the three core areas of CReDD, and to promote human-resource development
and collaborative research. In order to disseminate CReDD internationally, we are implementing
the MANABIYA system, which consists of a continuous cycle of short-term visitors comprising
approx. 20 foreign researchers and graduate students. Since we can lead and accelerate researchin other institutes, we invite researchers (without satellite functions) from other WPI centers such as the
ITbM (Nagoya University) and the MANA (NIMS), as well as from other foreign research institutes andcompanies to practically experience CReDD. We also consult with Prof. Minato (Kyoto University), who isfamiliar with this area of research, to ensure that these collaborations proceed efficiently. By focusing
on the accelerated collaborative research, the ICReDD will hopefully become the premierinternational center of integrated computational, information, and experimental researches
on chemical reactions.
List-Platform: From 2023, the ICReDD will establish an international collaboration research platformto promote the next generation organocatalytic chemistry with digital transformation (DX), which will
accelerate new developments in research originating from ICReDD. This research platform, called “ListPlatform”, will be headed by Professor List, a Nobel laureate, and will promote next generation
organocatalytic chemistry that integrates computational science with DX technologies such as robotics,
machine learning, and artificial intelligence by applying the advanced technologies of ICReDD, which
combine computational science, information science, and experimental science. This List-Platform will
establish five research groups, starting with basic theoretical research and extending to catalyst
development, evaluation and optimization, drug discovery and materials development, and synthetic
process development, and will mobilize the collective efforts of top-level researchers inside and outside

Hokkaido University-9
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the university. Furthermore, we will invite world-class researchers from Japan and abroad as fellows toprovide advice on research and share research results widely, aiming to become a leading international
research exchange center for sustainable DX organocatalytic chemistry research.

Hokkaido University-10
Institute for Chemical Reaction Design and Discovery (ICReDD)a) Principal investigators (full professors, associate professors, or other researchers of comparable
standing)* Paste onto table a) in Appendix: personnel_in_the_center.

At beginning of projectAt end of FY 2022

Final goal
(March 2028)

Researches from within thehost institution

11

12

12

Foreign researchers invitedfrom abroad

3

3

3

Researchers invited fromother Japanese institutions

0

0

0

Total principal investigators

14

15

15

At end of FY 2022

Final goal
(March 2028)b) Total number of members* Paste onto table b) in Appendix: personnel_in_the_center.

At beginning of project
Number of persons
Researchers％

14

Number of persons％

80

Number of persons％

85

Overseas
researchers

3

21

36

45

38

45

Femaleresearchers

1

7

12

15

21

25

Principal investigators

14

Overseas PIs

3

21

3

20

7

47

Female PIs

1

7

1

7

2

13

Other researchers

0

Overseas
researchers

0

0

33

51

31

44

Femaleresearchers

0

0

11

17

19

27

15

15

65

70

Research support staffs

0

2

4

Administrative staffs

6

17

19

Total number of people

20

99

108

At beginning of project
Number of persons
Doctoral students

67

Employed17％

At end of FY 2022
Number of persons

％

71
25

20

Final goal
(March 2028)
Number of persons

％

80
28

48

60

※b) The number of doctoral students in the lower table can be duplicated in the upper table of overall composition.

Hokkaido University-11
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Hokkaido University-12
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2)-4 Securing research funding
Past record* Give the total amount of research funding (e.g., competitive funding) secured by the principal investigators who will join the center
project. Itemize by fiscal year (FY2018-2022).

Past record of the total amount of research funding acquired by the PIs between FY2018 and FY2022:¥197,667,491 (FY2018 (half-year)); ¥590,484,235 (FY2019); ¥605,345,001 (FY2020); ¥406,725,491(FY2021); ¥555,375,511 (FY2022); ¥2,355,597,729 (Total FY2018-FY2022).
Funding prospects after the establishment of the center* Based on the past record, describe your concrete prospects for securing resources that match or exceed the WPI grant (FY20232027).
* Calculate the total amount of research funding (e.g., competitive funding) based on the amount of funding that the researchers will
allocate to the center project. Be sure that the funding prospects are realistically based on the past record.

ICReDD PIs receive about 510 million yen in research funding per year. The total annual amount ofresearch funds obtained by young researchers in the PIs' laboratories and the four Jr-PIs hired with thesupport of the university in FY2022 is expected to be about 640 million yen, which will be sufficient topromote their research activities. In order to support young researchers in obtaining research funding in
the fields of chemistry and informatics, ICReDD has established a system to brush up on their application
documents for competitive funding. Based on this, it is expected that the success rate of research fundapplications will be improved and that continuous research funding will be secured. In addition, in FY2023,
a five-year large-scale joint research project with a company will be launched. We plan to continue toactively acquire private sector funds in cooperation with the Institute for the Promotion of BusinessRegional Collaboration. These research funds, together with commitments of financial support from ourhost institution, will secure resources equivalent to or greater than WPI grants.
3) Interdisciplinary Research* Describe the fused research domains, why interdisciplinary research is necessary and important in the target field(s), and what new
field(s) can be expected to be created by way of this project. Describe your concrete strategy for fusing different research domains
and creating new field(s) by the fusion.

[Necessity and Significance of Integrated Research]
Given their particular importance for human activity and sustenance, it is hardly surprising that industry
branches related to chemical reactions have a combined annual impact of 500 trillion yen (4 trillion USD).
The rational design of chemical reactions based on a better understanding of how they proceed should
allow carrying out these operations more efficiently. However, using quantum chemistry to examine
chemical reactions is very expensive and time-consuming as the numerous combinations ofpossible chemical reaction patterns usually require prolonged calculations. Prof. Maeda’s
automated reaction path search method allows calculating virtual forces between molecules that are next
to each other or separated (artificial force-induced reaction; AFIR), which enables the extraction of themolecular behavior that is crucial for chemical reactions. Still, when this method is applied to more complex‘realistic’ systems, the time required to carry out the necessary complex calculations is relatively long. Thisobstacle could potentially be circumvented by taking advantage of established methods in information
science such as high-speed algorithms and pattern calculations, which should dramatically reduce thecalculations. Subsequently, experimental scientists carry out the practical verification of the proposed
Hokkaido University-13
Institute for Chemical Reaction Design and Discovery (ICReDD)

reactions in collaboration with the computational and information scientists. In addition, experimental
results are analyzed and used as data feedback for the information scientists to extract new insights andapply these to the chemical reaction design.
The academic field of “Chemical Reaction Design and Discovery (CReDD)” aims tounderstand and design bespoke chemical reactions by integrating three different areas ofresearch. The success of CReDD would not only benefit areas that are directly related to chemical
reactions, but also the global environment, life sciences, and society in general, as most industrial
productions depend on substances obtained from chemical reactions. The creation of CReDD as an
academic research area and the foundation of a WPI dedicated to CReDD should thus act as an initiatorand incubator for ripple effects that affect all aspects of society. Collaborative research of PIs for the
ICReDD at Hokkaido University has already produced significant preliminary results that have become thefoundation of ICReDD.

For example, Profs. Maeda (computational science) and Ito (experimental science), the director andvice director of ICReDD, have already discovered new reaction mechanisms for highly complex reactions
using the AFIR method (JACS 2015). Prof. Taketsugu (computational science) has already developed newfunctional materials in collaboration with Profs. Ito (experimental science) and Hasegawa (experimental
science; JACS 2017). Prof. Takigawa (information science) is a world leader in the development of new
catalytic reactions using computational science and machine learning in collaboration with experimental
scientists at Hokkaido University (RSC Advances 2016). However, to truly integrate these three areas ofresearch and to firmly establish CReDD, the collaborating scientists must work together in a research
center in order to foster cross-fertilization and maximize synergistic effects. At this integrative research
institute, we not only accomplish groundbreaking research, but also train and educate a future generationof internationally oriented researchers that are experts in all three research areas.
[Strategies for Advancing Integrated Research]
Research activities take place at the “Hokkaido University Creative Research Institution (CRIS)
Building,” and the close proximity of researchers results in frequent information exchange andcollaboration. We invite young researchers from national and international institutes for periods of 1-3
months in order to familiarize them with this new collaborative approach to develop new reactions. This
MANABIYA system invites approximately 20 foreign researchers and graduate students(MANABIYANs) per year. These researchers are trained in the new collaborative methods and they
return to their home institutions to apply them there. After 10 years, the MANABIYAN network
should comprise >200 researchers in a balanced mixture of experienced global leaders and young
researchers, which should support the further development of this new field. Additionally, we also provide
high-quality video conference systems that are continuously connected in order to facilitate exchange andHokkaido University-14
Institute for Chemical Reaction Design and Discovery (ICReDD)

collaboration with foreign satellite institutes.
Until now, the purpose of MANABIYA (ACADEMIC and INDUSTRY) was to promote collaborative
research, foster young researchers, and promote research in collaboration with companies. From FY2023,
ICReDD will establish "MANABIYA (EDUCATION)” as an education curriculum for graduate students. This
MANABIYA (EDUCATION) will serve as the core of two main educational systems that ICReDD will beestablished. One of the education systems is an interdisciplinary degree program open to all graduate
students in the University. In this program, by completing a variety of curricula centered on on-the-job
training at the multiple MANABIYAs, participating graduate students are expected to acquire the skills andknowledge of ICReDD researchers and apply them to their own research. Graduate students who complete"MANABIYA (EDUCATION)" will receive a certificate of completion issued by ICReDD and graduate credits.
Another educational system is ICReDD's own graduate school. Based on MANABIYA (EDUCATION), weare aiming to establish a graduate school that reflects the philosophy and vision of ICReDD. The graduate
school is designed to be an integrated five-year program, and enrolled graduate students will take three
MANABIYA (EDUCATION) courses in different fields (experimental, computational and information science)over the five years. In addition, they will receive an interdisciplinary and international education througha combination of PBL-type lectures in English by ICReDD's international researchers and short-term study
abroad programs. This graduate school is expected to foster human resources who can share ICReDD'svision and lead the society of Society 5.0 in the future.
To establish and effectively operate the MANABIYA system, including the new MANABIYA (EDUCATION)
as well as other MANABIYAs, ICReDD will establish the "Human Resource Development Unit" in 2023,
which is in charge of fostering researchers, graduate students, and industrial researchers using the
MANABIYA system, as well as creating strategies and roadmaps for the center's graduate and recurrent
education. "Chemical Reaction Design and Discovery" and "MANABIYA" will also be firmly rooted in theuniversity’s organizational structure via the establishment of the "Graduate School of Chemical Reaction
Design and Discovery”.

As described above, we work on several flagship projects. Each project involves groups from two or

Hokkaido University-15
Institute for Chemical Reaction Design and Discovery (ICReDD)

more disciplines. Setting and working on such flagship projects together have been a strong driving force
to promote interdisciplinary fusion in ICReDD. In addition, we call ideas from young researchers in ICReDD
and provide them an opportunity to lead a bottom-up project. These flagship and bottom-up projects areevaluated yearly. Then, promising ones are expanded or promoted from bottom-up to flagship. Conversely,
ones that are not proceeding well are terminated or restarted as a bottom-up project. These projects arecarried out under the director’s initiative. To do that, we set up a position called fusion research coordinator.
The fusion research coordinator joins periodic meetings of all these projects and reports their progress tothe director. If necessary, the fusion research coordinator by himself participates in a project and leads
the project together with the project’s leader. Moreover, all researchers in ICReDD have a formal
opportunity to report their progress twice every year to the director, the administrative director, and thefusion research coordinator.
Regarding results, we have published 547 papers in the first half of the WPI period, of which 37 (160)
are from fusion research involving contributions from two or more research groups in ICReDD (in Hokkaido
University). For example, Maeda-group (computation) together with Mita (experimental lab-chief)
published multiple papers on the development of new synthetic methods utilizing quantum chemical
reaction path networks (Chem. Sci. 2020, Nat. Synth. 2022, Nat. Commun. 2022). Iwata-group(information) together with Maeda-group (computation) developed a combinatorial optimization approachto tackle the huge diversity of chemical space (Sci. Rep. 2021). List-group (experiment) and Varnek-group(information) achieved an informatics-driven discovery of new organocatalysis (Angew. Chem. 2023). Itogroup (experiment) together with Maeda-group (computation) discovered a mechanochemical Grignard
reagent and investigated its structure (Nat. Commun. 2021). Gong-group (experiment, material), Itogroup (experiment, organic), and Maeda-group (computation) developed a fluorescence probe to rapidly
detect mechanoradicals in hydro-gel materials (J. Am. Chem. Soc. 2023). Gong-group (experiment,material) and Tanaka-group (experiment, medical) discovered the hydrogel-activated reprogramming
phenomenon (HARP) which could potentially revolutionize cancer diagnosis (Nat. Biomed. Eng. 2021).
These outputs evidence the effectiveness of our strategy and prove that the strategy would work well forachieving our goal of “revolutionizing chemical reaction design and discovery”.
4) International Research Environment4)-1 System for advancing international research* Describe your concrete plan for building an international research center including the makeup of its foreign researchers,
establishment of oversea satellites, or similar functions. Include a time schedule for the plan.
* Describe concretely your strategy for staffing foreign researchers (e.g., postdoc positions) through open international solicitations.
Describe the procedures you will use to do so.

We have invited three world-leading researchers from foreign research institutes to participate in the
ICReDD. Prof. Rubinstein (Duke University, USA) is a globally acclaimed researcher in theoretical polymer
physics. Since 2016, he has worked as a visiting professor at the Global Institute for Collaborative Researchand Education (GI-CoRE; Hokkaido University), where he has recently been appointed as Distinguished
Professor. Currently, he is in the process of developing collaborative research related to soft matter. Prof.
Varnek (University of Strasbourg, France) is a world-renowned researcher in chemoinformatics, who also
focuses on the dissemination and education of chemical informatics. Prof. List (Max Planck Institute for
Coal Research, Germany) is a leading experimental scientist in reaction design, especially in the context
of organic catalysts.
Foreign PIs stay in ICReDD for a sufficient period, e. g. two months, to contribute to the fusion research

Hokkaido University-16
Institute for Chemical Reaction Design and Discovery (ICReDD)

in cooperation with Co-PIs by frequently using TV-conference to increase the percentage of time they
spend on site. Since foreign PIs simultaneously serve at their home institutions and the ICReDD, we haveestablished research groups for foreign PIs within our center and employed Co-PIs andresearch staff (i.e., specially appointed associate and assistant professors as well as postdoctoral fellows)
to support and manage the research groups in close collaboration with the foreign PIs. All speciallyappointed associate/assistant professors and postdoctoral fellows employed at the ICReDD are selected
through a competitive, international recruitment process, and >40% of these researchers are foreign.
The aforementioned Co-PI system has had great success at the WPI of Nagoya University (ITbM), and asimilar scheme was used in the SMART program between the Massachusetts Institute of Technology and
the National University of Singapore. With this system, world-renowned foreign PIs have establishedresearch teams at the ICReDD in collaboration with Co-PIs, creating outstanding research environmentsthat promote interdisciplinary interaction. Such an inspirational environment should allow the continuous
fostering of young researchers, who represent the future of the scientific community and technology
development. Foreign PIs also invite young foreign researchers to participate in the ICReDD via theaforementioned MANABIYA system.
The center will take various measures to ensure the diversity of its members, especiallyto achieve an appropriate gender balance. As of March 31, 2023, the number of PIs was 15 including
3 foreign PIs, 45% of all researchers were foreign nationals, and 15% were female researchers (a total of
80 researchers, including 36 foreign nationals and 12 female researchers. These researchers are split
between the fields of Computation (20 researchers, 25%), Information (15 researchers, 19%), andExperiment (45 researchers, 56%). Achieving an appropriate gender balance at the center is one of our
top priorities, and we will make our utmost efforts to achieve at least 25% female researchers at thecenter as soon as possible. To achieve this goal, all PI-groups are asked to have at least one female.
ICReDD has already secured positions for a female assistant professor and a tenure-track associate
professor. In FY2023, we plan to conduct several open positions for female-only faculty members. Throughthese positions, a career path system for female researchers from student, postdoctoral researcher,assistant professor, and associate professor (Jr. PI) to professor (PI), can be expected to strengthen andattract more attention as a role model for female researchers. Finally, they will be established as PIs of
the center and inject a fresh, young perspective into the center’s research direction and leadership. The
center will also actively recruit female students using the University Fellowship System, and establish astrong, collaborative relationship with the Office of Diversity, Equity, and Inclusion.
In 2014, as part of its mid-to-long-term strategy, Hokkaido University

established the Global

Institution for Collaborative Research and Education (GI-CoRE), with a faculty organization
scheme that is under the direct control of the president of the university. This institution has launched six
GI-CoRE centers in research fields that are considered to be the strengths of the university and promoted
organized international collaborative research with voluntary funding. Among these centers, especially theSoft Matter GI-CoRE and the Information Science GI-CoRE are currently used as centers of collaborative
research that would be connected to the ICReDD. These GI-CoRE centers are carefully incorporated
into the ICReDD as key sub-organizations. In the Soft Matter GI-CoRE, Prof. Gong serves as arepresentative to promote strong collaborative research. Furthermore, we continue to promote andsupport systematic collaboration with Duke University (Soft Matter GI-CoRE) and the University of
Massachusetts Amherst (Information Science GI-CoRE). We also collaborate closely with Emory University(computational chemistry), the Swiss Federal Institute of Technology in Zurich (ETH Zurich; experimental

Hokkaido University-17
Institute for Chemical Reaction Design and Discovery (ICReDD)

science), Peking University (experimental science), and Stockholm University (experimental science)
through collaborative research and the MANABIYA system, thus generating an environment thatencourages international collaboration while promoting interactions among researchers. We try to expand
the collaboration network further by actively interacting with researchers both in Japan and abroad. To
compensate for the decrease in face-to-face communication, we regularly hold online meetings using Zoom
to maintain an environment that allows us freely to communicate, chat, and discuss research topics.
Agreements are in place with the Max Planck Institute, the University of Strasbourg, the University ofTokyo, and Chubu University. Furthermore, Duke University, Peking University, Stockholm University,
University of Oslo, Queen's University, and ICIQ (Institut Català d'Investigació Química (Institute ofChemical Research of Catalonia)) were strong collaborative institutions. We plan to continue to collaborate
with these research institutions and conclude exchanges and agreements in a planned and concretemanner in cooperation with the University's International Cooperation Organization.
To expand the scope of ICReDD’s research both inside and outside the University and serve as an
incubation system for next PIs, ICReDD will establish a new position called the ICReDD fellow from FY2023.
ICReDD provides ICReDD fellows invited from Japan and overseas with our resources and collaborates
with them.
Collaboratinginternational
institutes
University of Strasbourg[Foreign PI]
Max Planck Institute for Coal
Research[Foreign PI]
Duke University[Foreign PI]
ESPCICountry

MANABIYA✔

Collaborative
research✔

Official inter-university
agreement✔

FranceGermany✔

✔

✔

U.S.A.

✔

✔

France✔

✔

University of Massachusetts
AmherstU.S.A.

✔

✔

Swiss Federal Institute ofTechnology in Zurich (ETH)
Stockholm University
Emory University
Peking University

Switzerland✔

✔

✔
Soft Matter GI-CoRE✔
Soft Matter GI-CoRE✔
Information Science GICoRE✔

SwedenU.S.A.
China

✔
✔
✔

✔
✔
✔

✔
✔

2018 2019 2020 2021 2022 2023 2024 2025 2026 2027
PI Lab Transfer
Researcher (non-PI) Recruitment
CRIS (Lab) reformation
Inter Sci Cafe
MANABIYA System
Collaborative Research
Graduate School Prep.
International Hospitality

to Establish New
Graduate School

Hokkaido University-18
Institute for Chemical Reaction Design and Discovery (ICReDD)

４) -2 Establishment of international research environment* Describe your concrete strategy for establishing an international research environment, administration system, and support system(e.g., appointment of staff and provision of startup funding) to accommodate researchers from overseas.
* Concretely describe how the center will provide an environment in which researchers can work comfortably on their research by being
exempted from duties other than research and related educational activities, and how they will be provided adequate staff support tohandle paperwork and other administrative functions. Include your procedure and time schedule.
* Describe your strategy, procedure and timing for periodically holding international research conferences or symposiums (at least oncea year).

Start-up research funds are provided for the foundation of the research groups of the foreign PIs
to establish research environments that allow a start of the research activity that is as frictionless as
possible. As English is the working language in the ICReDD, all members of staff that are endowedwith management tasks and the operation of the ICReDD must be fluent in English in order to ensuresufficient support for research activities, collaborations, publications, and administrative work. The alreadyestablished GI-CoRE and the associated centers at Hokkaido University have thereby provided support forforeign researchers. Furthermore, we have established an international hospitality support systemthat provides assistance for foreign PIs and their families regarding non-research-oriented issues such as
visas and housing in order to ease the transition and promote research efficiency. This system utilizes theresources of the already established GI-CoRE and the Institute for International Collaboration at Hokkaido
University. We have also implemented an international promotion program to enable effective
collaboration between foreign researchers and Japanese researchers and their students. We frequently
invite world-class researchers to the ICReDD and host annual international symposia. Part of the
MANABIYA system works as a short-term exchange program between young foreign researchers andJapanese graduate students in order to promote diversification within the ICReDD and to establish andnurture an international network.
5) Center Management and System Reform5) -1 Project management* Describe the role of the center director and the administrative director.
* Concretely describe your concept for establishing an administrative organization, the center’s decision-making system and how
authority is allocated between the center director and the host institution.
* Concretely describe how the center will adopt a rigorous system for evaluating research and will introduce a system for merit-based
compensation (e.g., annual salary scheme). Describe your procedures and timing for operationalizing these systems.

The goals and concepts of the ICReDD with the WPI program at its core will be consistently developedby the director, Prof. Maeda, who is despite his youth a world-leading computational scientist. Prof. Maeda
will serve for a period of at least 10 years, seconded by Prof. Ito, a world-renowned experimental scientist
with extensive experience in organizational operations, who serves as the vice director. The ICReDD has
been established within the Creative Research Institution (CRIS) building and formed a center dedicatedto the fusion of globally leading computational, information, and experimental sciences in order to create
an internationally competitive research/education environment. Decision-making rights regarding
central matters of institute management such as recruitment of personnel and budgetary
discretion rest exclusively with the director of the ICReDD, who also presides over auniversity-allocated budget of at least 10 million yen per year that can be freely used by the
director. Upon the launch of the program, we built a co-management system to support the ICReDD’s
young director based on the extensive experience of the vice director. In the medium-to-long term, thedirector will establish a system of top-down decision-making. To support the decision-making processof the director, a steering committee, composed of the vice director, the administrative

Hokkaido University-19
Institute for Chemical Reaction Design and Discovery (ICReDD)

director, and the university research administrators (URAs), has been established. The
attendance of PIs at steering committee meetings is not required so that the PIs can focus exclusively on
research. However, PIs may directly advise the director about any concerns if and when necessary. Basedon the performance-evaluation system that has already been introduced at Hokkaido University, we haveconstructed a salary scheme that is centered on research performance and ability. Dependingon the progress of the research, the roles of each PI will be reviewed and evaluatedperiodically by the director, and appropriate incentives and/or replacements will be
implemented.
[Research Support Department]
In order to strengthen cooperation with the University Executive Office and to ensure that decisions
made by the University are promptly reflected at ICReDD, the Vice President was appointed as the
Administrative Director. Monthly meetings are held with the President to discuss management, including
future plans. We have also established a section for WPI procedures employing full-time staff members toprovide a smooth transition during the program’s initial stages and to support continued research activities.
We have established an “International Planning Section” to support foreign PIs, researchers, and students,
and to organize international symposia. The “Public Relations Section” provides services and support forthe management of e.g. websites and the organization of events, while the “Research Promotion Section”
selects researchers and students, and organizes collaborative work between industrial partners, thegovernment, and the university. The research support department ensures that the research environment
is suitable for researchers and students to comfortably engage in their research without administrativeinterruptions.
5) -2 Research environment* Concretely describe how equipment and facilities, including laboratory space, will be provided in a manner appropriate for a “world
premier international center.” Include your procedure and timing.
* Concretely describe how the center will consider to arrange for its researchers to participate in the education of graduate students.
* Describe your measures other than the above to ensure that world’s top researchers from around the world can comfortably devote
themselves to their research within an international and competitive environment at the center.

The university already provided 2,600 m2 of ICReDD space in the CRIS building and pays for the useof the space, including utilities. The center's research space was expanded from 2,600m2 to 8,100m2 in
February 2023. The University provided land on the north side of the campus, where the CRIS building
and industry-academia collaboration research facilities are concentrated, and a new research building (4floors, 5,500 m2) was completed, creating an environment where a total of over 100 researchers canconduct research under one roof. This includes an animal laboratory, an industry-academia collaborationlaboratory and a fusion research office where 90 researchers can research in a single space. In order torealize the director’s vision in which researchers and graduate students gather from all over the world,synergistically integrate knowledge that is beyond their respective disciplines, engage in collaborative
research, and thus establish a world-leading research institute, we have implemented the “MANABIYA”
system and the “Inter-science Salon” space. PIs and researchers educate graduate students, who
are invited to the "MANABIYA" from the PI’s laboratories and other national and international
institutes for periods of 1-3 months, to master the new reaction development methods
established in the ICReDD. We aim to have a continuous cycle of short-term visitors that comprises
approximately 20 foreign researchers and graduate students per year, and to establish a new graduate
school that provides intellectual resources based on the discoveries of the ICReDD. The “Inter-science

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Salon” serves as a space for researchers to casually gather in a relaxed environment in order to promoteinterdisciplinary discussions. The director thus spearheads the development of an internationally leading
research institute that continually exchanges researchers. The MANABIYA system promotes diversification
within the ICReDD and establishes an international network. The international hospitality support system,by utilizing the resources of the already established GI-CoRE and the Institute for International
Collaboration at Hokkaido University, provides assistance for the foreign PIs and their families regarding
non-research-oriented issues such as visas and housing to ease the transition. As a result, the foreign PIs
are disengaged from the affairs of daily life and it promotes the efficiency of their research activities. The
outstanding researchers at the ICReDD are appointed following a competitive selection process and offeredtenured faculty positions in order to ensure the continuation of internationally leading education andresearch at Hokkaido University (cf. form 5-4-2). In addition to the use of shared instruments [currently
there are ~160 cutting-edge instruments at the CRIS Global Facility Center (GFC)] and financial support
from the university regarding analytical fees, the GFC maintains and manages analytical
instruments purchased at the institute, which allows the PIs to focus exclusively on research.
The Institute for International Collaboration prepares and supports the living environment for foreign
researchers employed at the center and their family members.
Prevention of research misconduct: We recognize that ICReDD bears a serious responsibility for
managing the research misconduct committed by one of its past researchers. In the second half of the
WPI funding period, researchers at the center are required to attend ICReDD's own research ethics
seminars at the time of hiring and periodically thereafter on an annual basis in addition to the usual
research ethics education training provided by the University. For the purpose of preventing paper fraud
and proper data management in the center, the Equipment Management Center was established by hiringa researcher holding a Ph.D. with expertise in the field to manage data on equipment at the center andto check all figures for submission against the raw data. The common database for computational andinformation science was established within the center to enhance its transparency and promote theinformation sharing. These efforts will be made to make the center a global standard in terms of researchtransparency. Furthermore, by facilitating an environment in which research results can be openly
discussed, we will prevent misconduct and further accelerate fusion research.

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5) -3 Establishing an independent research center in sync with reorganizing the hostinstitution* Concretely describe how your proposal seeks to establish a new center that will achieve independence within 10 years and how the
project will advance synchronization between WPI center support and reform of the host institution’s existing organization?
* With prior consent from the host institution, describe concretely the host institution's mid-to-long-term plan and schedule forachieving the center's independent operation within the host institution, including adjustments to the existing organization and/or
acquisition of external funding.

The ICReDD will be established as a permanent organization in collaboration with the university
administration. For that purpose, we will use the organizational reform of the “Creative ResearchInstitution (CRIS, established in 2002)”, which is a university-wide organization that supervises crossdepartmental research in order to integrate the ICReDD as an independent institute within the university
organization in the future. After the sixth year, with sufficient progress of the collaborative
research to carry out social implementations, we will i) incorporate research fields beyond
the ICReDD’s core areas (computational, information and experimental sciences) in order tofurther promote and develop CReDD, and ii) start reforming the CRIS. The results obtained fromresearch in the ICReDD should also inspire related research in humanities and social sciences, especiallyin the context of life ethics and public policy, given that the research activities in the ICReDD will beconnected to a wide variety of pressing social issues in today's changing society. This cross-fertilization
should directly lead to the reorganization of Hokkaido University through the integration ofhumanities and social sciences with science and engineering, which concerns aspects of e.g.
intellectual property, safety evaluations, science and technology ethics, and international
operation standards of technology. Using the support system of each PI’s affiliated department
reduces the burden of administrative work for the PIs and ensures that research and education is theirprime concern. The ICReDD secures operational funding (including laboratory costs for PIs and research
space) from the university that is at least equivalent to the WPI grant. By increasing the ratio of thevoluntary expenses of the university after the sixth year, the ICReDD will gradually become independentand secure ongoing research activities (cf. form 5: Host Institution's Commitment). The reorganization

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and integration of existing graduate schools in order to establish

the graduate school of "Chemical

Reaction Design and Discovery" will be implemented from FY2023, with plans to cement "the Chemical
Reaction Design and Discovery" and the newly established "MANABIYA education program for graduate
students" as educational organizations of the university. In order to incorporate the world's most advanced
research back into educational programs, we plan to establish a system for cross-disciplinary andinterdisciplinary education that is not bound by the framework of existing research institutes and graduate
schools. We established the "Human Resource Development Unit" which is in charge of fosteringresearchers, graduate students, and industrial researchers using MANABIYA, as well as creating strategies
and roadmaps for the center's graduate and recurrent education. We already hired a full professor andspecialized faculty with extensive teaching and research experience for this unit. No other international
research institute in the university has a human resource development Unit, and this organizational reform
will lead to ICReDD's further development as a research center and its contribution to the entire university.
We also will create a permanent organization for the acquisition of private funding by e.g.
hosting researchers from industry and establishing research consortia with industrial
partners. Concretely, managers at Institute for the Promotion of Business-Regional Collaboration,
Hokkaido University, will mediate between researchers at ICReDD and corporation members of theresearch consortia to promote research collaboration. (cf. form 5-9-2).
After the funding period from WPI, ICReDD will be established as a permanent research institute at
Hokkaido University. Ten senior PI’s laboratories will be created in ICReDD, and one regular associate
professor and one post-doctoral researcher will be assigned to each senior PI by personnel expenses
funded by the University. These ten senior PIs are top-level researchers who undergo annual evaluations
and may be replaced based on their performance to ensure that the center maintains the highest level of
excellence. In addition, we plan to establish six junior PI (Jr. PI) groups, led by rising stars in related fields.
These junior PIs will be recruited from top institutes abroad and appointed as tenure-track associate
professors. The center has already secured four tenure-track associate professors (Jr. PI) and one assistantprofessor to ICReDD as of April 2022. Additional two Jr. PI will be hired in FY2023. Six young PIs will beassigned one postdoctoral researcher each by covering the costs at the university's expense. The
University plans to gradually switch the associate professors and postdoctoral researchers who are
currently employed by the WPI grant to employment at the University's employment expense starting in
FY2023, with a view to staffing the center after its permanent establishment. Ultimately, ICReDD willconsist of 10 PI and 6 Jr. PI research groups, which is a structure that can sustain research capacity during
the grant period. Although the PIs will be employed at the expense of their home departments, theuniversity will employ at its own expense 6 Jr. PIs, 10 associate professors in the PI groups, and one
postdoctoral researcher in each research group (a total of 16 postdoctoral researchers). The University
will also employ at its own expense a Fusion Research Coordinator, faculties in charge of Human Resource
Development Units, and other research support personnel. If the progress of future research at the center
necessitates the replacement or addition of a PI, it is envisioned that a new PI will be appointed fromamong the ICReDD fellows. With this dynamic personnel circulation system, ICReDD will maintain thehighest level of scientific excellence always.
ICReDD is the flagship project for realizing the University's near-future strategy of becoming a "Global
Brain Circulation Center for World-Class Research," and is the core of the University's fourth mid-term
objectives and mid-term plan. Going forward, ICReDD will continue to be the driving force behind thetransformation of Hokkaido University into a truly international center of education and research.

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Hokkaido University

Prof. Satoshi Maeda

The development of new chemical reactions is intrinsically entangled with the prosperity of humanity and thepreservation of the environment. One of the most notable chemical reactions discovered in the last century was theHaber-Bosch process, which catalytically synthesizes ammonia (NH3) from nitrogen (N2) and hydrogen (H2). Also
known as “the reaction that turns air into bread,” the Haber-Bosch process enables the mass production of fertilizer,
which helped with overcoming the global food shortages at the beginning of
the 20th century. A more recent example of such transformative chemical
reactions with profound impact is cross-coupling reactions, the discovery ofwhich was awarded the 2010 Nobel Prize in Chemistry. These reactions areused to produce approximately 20% of all medicinal reagents, and almost all
liquid crystalline and organic electroluminescent materials. The industrial
use of these chemical reactions contributes ~60 trillion yen per annum to theglobal economy. The development of new chemical reactions thus
significantly affects the evolution of society. However, the currently usedmethods for the design and development of bespoke chemical reactions arehighly inefficient. Usually, these methods are based on trial and error, which
is not only very laborious and time-consuming, but the discovery of truly
innovative reactions is relatively rare. As the development andimplementation of new chemical reactions often take decades in reality,
fundamentally new scientific approaches are required.
The goal of this initiative is to establish the scientific field of “Chemical Reaction Design and Discovery(CReDD)”, which should allow the efficient development of chemical reactions through a combination ofcomputational, information, and experimental sciences. CReDD elevates the state-of-the-art methods for thedevelopment of chemical reactions to the next level by (1) establishing design guidelines for chemical reactions basedon quantum-chemical calculations, (2) understanding the complexity of chemical reactions and designing newreactions via informatics methods, and (3) experimentally validating the theoretically proposed reactions. Quantumchemical calculations that are implemented at the Institute for Chemical Reaction Design and Discovery (ICReDD)
are different from previous approaches that have been employed to verify known reaction mechanisms. Quantumchemical calculations that are capable of unveiling unknown pathways should represent a scientific advancement of
substantial magnitude. A key technology that enables such calculations is the “automated reaction path search (AFIR)
method” developed by Prof. Maeda, the director of the institute, who is an internationally renowned pioneer in thisarea. Merely 20 years ago, automatic searches for chemical reaction paths based on quantum-chemical calculations
were considered impossible. However, Prof. Maeda proposed the idea of applying a virtual mechanical force toreaction systems in order to unveil potential pathways. Based on this idea, he developed the world’s first general
method to systematically predict unknown reaction paths. This method is not only of academic interest, and several
companies are currently conducting collaborative research with Prof. Maeda.
It is highly remarkable that when the AFIR method is used forthe analysis of chemical reactions, the results often show that thesereactions proceed via paths that are very different from those initiallyanticipated. Simple chemical formulae reveal a large volume ofuncharted reaction path networks, which show all possible
pathways from the reactants to the major product and minor
byproducts. Understanding reaction path networks ultimately allows
discovering unknown pathways to targeted products and blocking
those to undesired byproducts. For the bespoke design of chemical
reactions, it is thus inevitable to study reaction path networks andidentify controllable reaction pathways.
In addition, the AFIR method also addresses the considerable challenge of ‘complexity’. Even simple reactions
that include only a few atoms may exhibit very complicated reaction-path networks, rendering the differentiation
between significant and insignificant reaction paths highly difficult. Thus, the aid of information science is essential
in order to identify promising reaction paths. The faculty at Hokkaido University hosts numerous internationallyrenowned researchers in e.g. path enumeration, data mining, and machine learning, who could help analyze suchcomplex networks. By including the knowledge of information scientists, this initiative aims to understand intricate
reaction-path networks and extract important factors that should be considered prior to the experimental stage.
Simultaneously, large volumes of previously obtained experimental data are examined and meaningful data are
forwarded to computational scientists in order to simplify the calculations required to obtain the reaction-path
networks.
Theoretical predictions become meaningful only after they have been experimentally proven, however. In thisinitiative, we aim to merge experimental science with computational and information sciences on a globally leading
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level. The hitherto insufficient conceptual understanding that chemical reactions proceed via an extensive networkof chemical reaction paths has left experimental scientists with no other alternative but to continue the laborious,
expensive, and inefficient processes of trial and error. In contrast, CReDD (1) uses the AFIR method to calculate
chemical reaction-path networks, and (2) applies concepts of information science in order to extract meaningful
information for experiments, thus narrowing down optimal experimental conditions. This approach enables“pinpointing” promising experiments, which considerably shortens the time required to develop chemical reactions.
As the majority of the experimental scientists who joined this initiative have already collaborated with computational
or information scientists, synergy among scientists from different backgrounds has been attained. In addition,
information science provides a feedback loop, in which data obtained by the experimental scientists is circulated backto the computational scientists; the synergetic effects from the combination of three fields have led to theimprovement and refinement of CReDD.
The development of CReDD enables the discovery of reactions that afford (1) high-value-added chemicals(small to medium-size molecules), (2) new materials (macromolecules), and (3) state-of-the-art medical
technology (complex systems). Reactions of the type (1) create useful chemical agents from low-value materials,
e.g. via the synthesis of biologically relevant molecules from CO2. Reactions of the type (2) produce materials withadvanced functionality, e.g. highly luminescent or stimuli-responsive materials. Finally, reactions of the type (3)afford advanced materials for applications in a clinical context, e.g. improved biomedical materials leading toreagents for regenerative medicine and diagnosis. These reactions vary widely in complexity and in the environments
for the reacting molecule(s). To cover this broad scope, we have strategically assembled a team of researchers fromdifferent disciplines.
To advance fusion research practically, we have established several flagship projects that are being pursued byteams comprising multiple groups. As for FY2022, six such projects are being run in parallel. Project-I holds a special
position among these projects as it serves as the foundation of ICReDD. All computational and informatics groups
collaborate with Project-I and provide feedback on the application of their computational and informatics tools toother projects. The remaining projects are focused on addressing practical chemical targets exhibiting a hierarchicalcomplexity ranging from small molecule synthesis to polymer material control and cancer diagnosis. Simultaneously
tackling these projects with varying complexities will enable us to establish a comprehensive set of tools that can beapplied to a broad range of problems in chemical and materials sciences. Additionally, we invite ideas from young
researchers every year and launch them as bottom-up projects. Successful bottom-up projects are promoted toflagship projects, while underperforming flagship projects are evaluated and may be discontinued. This approachallows us to consistently deliver high-impact outcomes featuring our young researchers.
ICReDD has steadily achieved results in line with the vision set forth in ICReDD’s initial WPI application. In
addition to the discovery of new reactions using the AFIR method described above, ICReDD’s achievements include
catalyst optimization using quantum chemical calculations, the discovery of new catalysts using chemoinformatics
and robotic synthesis, and the development of functional gels using quantum chemical calculations. Also worthy of
special mention are the innovative research developments by ICReDD PIs concerning mechanochemical synthesis
using mechanical stimulation as a new means of molecular activation, as well as the cancer stem cell reprogramming
technology using hydrogels. Another item of particular note is the Nobel Prize in Chemistry being awarded toProfessor Benjamin List, one of ICReDD's PIs. During the second half of ICReDD’s WPI funding, we will add
ICReDD's fusion research perspective to these efforts to develop research from a broader perspective. Specifically,
we will accelerate the application of computational science and information science to complex systems, such as
solid-phase synthesis and synthesis of materials with applications in medicine. In addition, we have launched three
new initiatives aimed at improving the international recognition of the center and facilitating the quick
implementation of our research outputs. These initiatives are the List Collaboration Platform, led by Professor List,
the Mitsui Chemicals-ICReDD Innovative Chemical Reaction Design Laboratory, and the Clinical Platform for
Chemical Reaction Collaboration, developed in partnership with the School of Medical Science.
Another goal of this initiative is to generate, nurture, and train a new generation of researchers who master all
three subjects, i.e. computational, information, and experimental sciences, so that CReDD can be developed further
in the future. The continued relevance of CReDD is ensured by sharing the results of this initiative with theworld via the foundation of the MANABIYA (Japanese for ‘school’) system, where researchers from outside
the center have the opportunity to collaborate and benefit from the innovative technology and knowledge
developed there. Specifically, foreign experimental researchers have the opportunity to join MANABIYA and learn
about e.g. the AFIR method and machine learning by collaborating with ICReDD. These researchers use theknowledge and techniques acquired at ICReDD upon returning to their home institutes. Through MANABIYA,
ICReDD is becoming a global research hub that continuously welcomes researchers from all over the world. This
allows ICReDD to not only thrive, but also to contribute to the research of other universities, research institutes, andcompanies that develop chemical reactions. In the future, the MANABIYA system will evolve into the new“Graduate School of Chemical Reaction Design and Discovery”. Furthermore, by sharing the management
system of excellence acquired through the WPI, ICReDD will reform Hokkaido University.
After the funding period from WPI, ICReDD will be established as a permanent research institute at Hokkaido
University. Unlike conventional research institutes, ICReDD will implement a dynamic personnel appointment
system. This system invites top researchers from the other departments of Hokkaido University or from top institutes
outside of Hokkaido University, and provides them with an opportunity to have an additional laboratory in ICReDD
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by providing them with enough resources and budget. These researchers will undergo annual evaluations and may
be replaced based on their performance to ensure that the center maintains the highest level of excellence. In addition,
we will provide young prominent researchers with an opportunity to have their own groups as junior PIs. With sucha dynamic personnel circulation, ICReDD will maintain the highest level of scientific excellence always.
On the other hand, we recognize that ICReDD bears a serious responsibility for managing the research
misconduct committed by one of its past researchers. In the second half of the WPI funding period, in addition tothorough ethics education within ICReDD, a new department will be established to manage experimental data, andefforts will be made to make the center a global standard in terms of research transparency. Furthermore, by
facilitating an environment in which research results can be openly discussed, we will prevent misconduct and further
accelerate fusion research.
Reaction development that relies solely on the trial-and-error approach is too time-consuming to solve current
global problems that include pollution as well as the scarcity of energy and resources. CReDD is revolutionizing the
traditional approach to developing reactions by fusing computational, information, and experimental sciences. We
strive to spread the benefits of this approach by establishing a global WPI and integrating other disciplines. Our
sincere hope is that our WPI may contribute to a brighter and more prosperous future for all of humanity.

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Host Institution’s Commitment

May 12, 2023

To MEXT
National University Corporation Hokkaido University
Kiyohiro Houkin, President

I confirm that the measures listed below will be carried out faithfully and concretely as follows regarding“Institute for Chemical Reaction Design and Discovery (ICReDD)”

Concrete Measures
・Describe the concrete measures that the host institution will take to satisfy the following requirements.

1)

For the center to become a truly “world premier international research center” andindependent by the time WPI support ends, the host institution must clearly define thecenter’s role within its own mid-to-long-term strategy and provide its comprehensive
support from the time that the funded project starts.
※Describe the center’s role within host institution’s own mid-to-long-term strategy.

The mid-to-long-term strategy of Hokkaido University is based on several progressive schemes related
to research and education towards the internationalization of the university. In 2002, the Creative ResearchInstitution (CRIS) was established to promote interdisciplinary research under a trans-departmental
scheme. In 2014, Hokkaido University defined its vision for the near future, i.e., until its 150th anniversary
in 2026, as contributing to the resolution of pressing global issues, which are outlined in the ‘Future
Strategy for the 150th Anniversary of Hokkaido University’. For that purpose, Hokkaido University
established “Institute for Chemical Reaction Design and Discovery (ICReDD)” as a flagship initiative to
substantially improve the research performance of Hokkaido University with the support of the WPI projectof the MEXT and to provide maximum research support to achieve its near-future vision. The ICReDD isincorporated into the CRIS framework and thus be able to make full use of already establishedinfrastructure and resources to promote the WPI center.
ICReDD will play a central role in the university's fourth mid-term objectives and mid-term plan as theflagship research project to achieve the university's near-future strategy of establishing a “global brain
circulation center for world-class research”.
Excerpt from Medium-term Goals and Plans (FY2022-FY2026)
Medium-term Goals
Strategically define areas of international presence to become a world-class research university.
Establish an education and research environment (special research funds, special salary system, etc.) thatwill attract excellent researchers and students from Japan and abroad. Build a world-class institute with anaccumulation of the most advanced education and research facilities, including data infrastructures, andaccumulation of intellectual assets, including an international network and hub function that transcends
industry-academia-government collaboration.
Medium-term plan
Attract excellent researchers from Japan and abroad, based on the core functions and the international
collaborative research utilizing the unique characteristics of the university, such as the "Institute for

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Chemical Reaction Design and Discovery (ICReDD)", which aims to form a world-class research center or
research on zoonosis. Furthermore, establish a world-class research center linked to education byimplementing graduate school education that reflects the cutting-edge research of the center in the
curriculum.
2)

Providing a mid-to-long-term policy for amending the plan on the direction of the hostinstitution’s organization and operation, one that includes the reform of the institution’s
existing organization in ways that will achieve the center’s independence and create apermanent place for it within the organization. A concrete plan and schedule must be set
and carried out for restructuring the host institution’s organization.
※Describe both a mid-to-long-term policy for amending the plan on the direction of the host institution’s organization andoperation and provide a concrete plan and schedule.

Hokkaido University established the ICReDD within the CRIS framework to provide maximum support
for this international research center. In order to become a world-leading research center and generate
results that may change the future of humanity, this WPI advances the research implementation andinvolves further research collaborations outside the ICReDD’s core areas (computational, information, andexperimental sciences).
1. Since the establishment of ICReDD, the university has strongly supported ICReDD and has secured
funds equal to or more than the WPI grant for its operation (FY2018: 358 million yen, FY2019: 1,026
million yen, FY2020: 1,388 million yen, FY2021: 1,904 million yen, FY2022: 2,657 million yen). From
FY2023, ICReDD plans to gradually become independent and secure continuous research activities by
increasing the proportion of the university's voluntary cost burden.
2. In order to ensure that the ICReDD sustainably continues its research activities independently, theuniversity provided financial support starting for tenure positions that were offered to outstanding WPI
researchers. These were appointed following a rigorous selection process based on research activities
such as high-impact publications and receipt of competitive funds. Based on this plan, 4 tenure-track
associate professors and 1 assistant professor have already been assigned to ICReDD as of April 2022,
and the university plans to ensure ICReDD’s permanence by providing the required positions by theend of the grant period in FY2027. The university also provides the ICReDD with full access to its
financial infrastructure, i.e., the opportunity to request budget estimates and to apply for competitive
cross-departmental funding.
3. From FY2023, the reorganization and integration of existing graduate schools in order to establish of
the graduate school of "Chemical Reaction Design and Discovery" will be implemented, with plans to
cement "Chemical Reaction Design and Discovery" and "MANABIYA" as educational organizations of theuniversity. In order to incorporate the world's most advanced research back into educational programs,
the university plans to establish a system for cross-disciplinary and interdisciplinary education that is
not bound by the framework of existing research institutes and graduate schools. The ICReDD
establishes the "ICReDD Human Resource Development Unit" to design a human resource development
framework that will function as a model case for next-generation higher education through a multilateralapproach for students and working people, regardless of national or international affiliation. No otherinternational research institute in the university has such a human resource development unit, and thisorganizational reform will also lead to ICReDD's further development as a research center to foster
young researchers, which would contribute to the reformation of the entire university.
4. The university supports the formation of consortia that involve companies that collaborate with the
ICReDD in order to promote industrial collaborations and establishes a system to attract independent
funding for the ICReDD. From FY2023, a five-year large-scale joint research project with acompany was launched. The ICReDD will conduct recurrent education by using MANABIYA(INDUSTRY) to attract companies in related fields and expand its network in order to best match
ICReDD research with these industries.
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5. After ten years, the ICReDD will become a permanent independent research organization within theuniversity. The university’s evaluation committee will assess the ICReDD’s approach and reapply
successful systems and methods, such as research and education systems, to other departments of theuniversity. ICReDD established "human resource development unit" with a view to establishing a
graduate school in the future. "Chemical Reaction Design and Discovery" and "MANABIYA" will also be
firmly rooted in the university’s organizational structure via the establishment of the "Graduate Schoolof Chemical Reaction Design and Discovery”. Since the center will have its own graduate school, which
is different from current graduate school, ICReDD graduate school will have an influence on thedevelopment of young researchers at other research institutes, etc., and add new and attractive
contents such as MANABIYA, which is a laboratory visit in a different field, to the regular graduate
school curriculum.
3)

Provide sufficient support for carrying out the center’s operation and research activities,
including necessary personnel, financial, and system support.
The university provided physical and financial support that is at least equal to that of the WPI grant via
the following measures.
1. To strengthen the research support system, the management organization was reorganized into the
Research Support Division to better clarify research support and administration. The Executive Director
was newly appointed as the Administrative Director to ensure stronger cooperation with the university
Executive Office and to ensure that decisions made by the university are promptly reflected in thecenter's projects. The Research Support Division was reorganized into the following four units: the"Administrative Affairs Unit", which is responsible for general affairs and accounting; the "International
Planning Unit", which invites outstanding overseas researchers and students and conducts international
outreach beyond the academic community in cooperation with the Institute for International
Collaboration; the "Research Strategy Unit", which works with the URA and the Institute for the
Promotion of Business-Regional Collaboration to obtain large-scale funds, promotes collaborationagreements with other institutions, and to establish joint research projects with companies; and the"Human Resource Development Unit", which is in charge of fostering researchers, graduate students,
and industrial researchers using MANABIYA, as well as creating strategies and roadmaps for ICReDD's
graduate and recurrent education. Additionally, the "Fusion Research Coordinator" and "Equipment
Management Center" is directly connected to the research division, so that the Center Director's policies
are managed, and progress is monitored in close concert with researchers. In this way, the ICReDD
plans to secure the personnel necessary to establish ICReDD as a permanent research institution. In
order to guarantee smooth program management, and given the international orientation of the
ICReDD, the university already hired full-time clerical employees who are fluent in English for the
ICReDD, and, from 2023, a full professor and specialized faculty with extensive teaching and researchexperience for the ICReDD Human Resource Development Unit.
2. The university has provided ICReDD space 2,600 m2 in the Creative Research Institution Building andspace charges including utility costs, etc. Moreover, the university completed the "International
Research Center for Chemical Reaction Design and Discovery" (new building, 4 floors above ground,
5,500 m2) by the end of FY2022, which was requested to the MEXT a portion of the building cost for
the improvement of facilities for national universities, and president’s discretionary expense covered
half of the construction cost. The university plans to permanently establish ICReDD as a dynamic
research center that always promotes cutting-edge, world-class research based on a new adaptive
research strategy involving periodically changing researchers and research themes .
3. To reduce the educational and administrative burden on the departments of each PI, the university takemeasures to provide labor costs (~50 million yen per year) for the corresponding departments as aform of compensation.

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4. The university established an integrated technical staff organization, Office for Technical Support, towhich technical staff members from various departments in the university were dually appointed, andthe consolidation of the centralized administrative system within its operating structure to strengthen
the support system for cross-divisional education and research activities. In response to a request from
ICReDD, the Office for Technical Support dispatched technical staff, performing duties in cooperation
with the equipment management faculty members to assist in the maintenance and management of
ICReDD's equipment (nuclear magnetic resonance equipment) under the coordination with the
Equipment Management Unit.
4)

Provide necessary support to achieve the independence of the center and sustain its
research at a top world level after the WPI grant period ends.
ICReDD will be maintained as a permanent organization in conjunction with the university
administration. Positioned as a special research institute under the direct control of the President, ICReDD
will maintain continuous research activities, and after about 10 years of research activities, it will be madepermanent as a research center that constantly promotes cutting-edge, world-class research without fixing
the assignment of researchers, based on a new research strategy positioned in the mid-term objectives
and mid-term plan, etc.
1. The university strongly supports new developments in ICReDD's research and, in 2022, it has accepted
an estimated budget request from ICReDD for "List's cooperation research platform" for further
development of research and enhancement of domestic and international research hub functions, andrequested a budget to the government, which was adopted and launched from FY2023.
2. The university secured four tenure-track associate professors and one assistant professor to ICReDD asof April 2022. After the end of the subsidy period, one regular associate professors and one postdoctoral researcher will be assigned to each PI of the center by personnel expenses funded by theuniversity. Six young PIs will be assigned one post-doctoral fellow each by covering the costs at theuniversity's expense. The university plans to gradually switch these associate professors andpostdoctoral researchers who are currently employed by the WPI grant to employment at theuniversity's employment expense starting in FY2023, with a view to staffing the center after its
permanent establishment.
3. With the aim of further implementing research results in society, the center will accelerate its industryacademia collaboration in the second half of the grant period by utilizing the university's industryacademia collaborative research space in the new building. The university has also reorganized andstrengthened its industry-academia collaboration system with a view to accepting researchers fromindustry and establishing a research consortium with industry in FY2022. From this, the system will becapable of systematically supporting ICReDD's acquisition of private funding and can be maintained
and made permanent while promoting fundraising. The results have already materialized as new
industry-academia collaborations in ICReDD. From FY2023, "Mitsui Chemicals-ICReDD Laboratory" will
be launched for joint research focused on the swift, high-precision design of new reactions that willcontribute to the development of high-performance materials and the creation of a recycling-oriented
society.

5)

Provide a system that will in practice allow the center director to make decisions in
implementing the center project, including personnel and budgets, and that will secure theautonomy of its operation.
1. The President and the ICReDD Director hold regular monthly meetings to discuss operations, including
future plans to establish ICReDD as a sustainable research center. To strengthen cooperation with the
University Executive Office and to ensure that decisions made by the university are promptly reflected
at ICReDD, the Executive Director was appointed as the Administrative Director. The university

Hokkaido University-4
Institute for Chemical Reaction Design and Discovery (ICReDD)

authorized that the Director has the authority to make decisions over the appointment of personnel,
the center’s budget, and research priorities in addition to other matters. The Steering Committee
authorizes the Director to make final decisions, thus it is the place for discussion and acts as an advisor
to the Director.
2. The university revised the university's salary regulations to allow for higher salaries in order to hire thetalented researchers. From FY2022, a new a unique and unprecedented regulation was established toprovide incentives based on the research performance and evaluation of center faculty members; thedetermination of eligibility and the amount of the incentive are left to the discretion of the Director.
Along with self-evaluations, the center director conducted interviews to determine the evaluation.
3. To acquire top-level researchers who can advance the Chemical Reaction Design and Discovery fields,
the ICReDD has implemented a cross-appointment system and has utilized this to employ professors
at Kyoto University and the University of Tokyo as principal investigators. In addition, an agreement
was signed with the Graduate School of Information Science and Technology, the University of Tokyo,
to which the principal investigator belonged, to promote research related to ICReDD.
Decision-making system
The university established the Institute rule, “Hokkaido University Institute for Chemical Reaction
Design and Discovery Rules”. All matters concerning the operation and management of the center fallunder the purview of the Director. The university also established “Hokkaido University Institute for
Chemical Reaction Design and Discovery Steering Committee Rules” to organize the system, which enables
the Director to exercise strong leadership in the center concerning important matters such as personnel
and execution of the budget. Furthermore, the university established discretionary funds (at least 10 million
yen per year) that can be used freely by the director of the ICReDD.
6)

Provide support to the center director by coordinating with other departments regarding theassigning of researchers to the center and the creating of an effective environment for thecenter within the host institution. Needed adjustments to do so should be made proactively
while giving consideration to their effect on the educational and research activities of thosedepartments.
The university set up an environment in which the participating PIs from each department in the ICReDD
can concentrate on WPI research. Coordination with the individual departments was led by the president
and the executive vice president for research.
The university and the Dean of the Department to which the ICReDD PIs affiliated have madearrangements to reduce the teaching and administrative duties of ICReDD PIs in their respective university
departments. To reduce the educational and administrative burden on the departments of each PI, theuniversity provided labor costs (50 million yen per year) for the corresponding departments as a form ofcompensation.

7)

Offer cooperation in flexibly applying, revising, or supplementing the host institution’s
internal systems as needed for the center to effectively implement new management
methods unfettered by conventional modes of operation (e.g. English-language
environment, merit-based pay, top-down decision making, linkage to graduate school
education).
The ICReDD has reviewed its research support structure for the second half of the WPI funding period,
as its composition has increased, and fusion research has made steady progress since its inception in 2018.
The ICReDD has actively developed international outreach activities beyond academia by strengthening
cooperation with internal organizations such as the Institute for International Collaboration, Institute for
the Promotion of Business-Regional Collaboration, URA, and the Office of Diversity Equity and Inclusion,and promote an effective international strategy to invite many excellent researchers and students from

Hokkaido University-5
Institute for Chemical Reaction Design and Discovery (ICReDD)

abroad.
1. The university already provided the director of the ICReDD with all decision-making rights regarding
important matters of institute management such as recruitment and budgetary discretion. To support
the director in the decision-making process, the ICReDD has set up a Steering Committee.
2. The mission of the center is communicated to all members through interviews with researchers
conducted by the Center Director. Laboratory chiefs are appointed in mixed laboratories and mixed
offices, and laboratory management is conducted so that the Center Director's policies are promptly
communicated. The "Fusion Research Coordinator," directly connected to the research division, actively
promotes and plans fusion research based on the policies of the center director and advises on the
progress of the research. Authority has been delegated to the Future Plan WG, Equipment Management
WG, so that they can manage the center by the direction of the Center Director.
3. In FY2022, a new regulation was established to provide incentives based on the research performanceand evaluation of center faculty members, for whom no evaluation system was previously in place. The
results of the self-performance evaluation, and discretionary performance evaluation based on annualinterview with director are used to determine the salary increase or decrease by one or two steps fromthe base annual salary for the following year, which has not yet been done in any other departmentsin the university.
4. The university assigned administrative staff who are capable in English and are composed of personnel
with excellent ability and experience in a variety of areas. All the administrative information is provided
in both English and Japanese. Interviews by the International Planning Unit staff with foreign
researchers and PIs were conducted, and a one-stop support system was established. The
administrative department provides a wide range of support daily by staff who can respond in both
English and Japanese. Many documents related to the daily lives of foreign researchers and their families
and university administrative procedures are translated into English by ICReDD's administrative
department. Emphasis is placed on support for foreign researchers at the time of employment (coming
to Japan) and at the time of retirement, and careful explanations are provided in English about Japanesetaxes and social insurance systems. To create an environment in which foreign researchers canconcentrate on their research, ICReDD provides language support for contracts and necessary living
procedures when looking for private apartments and helps them to settle in Sapporo. Support for childenrollment, communication support with schools, and Japanese language courses for learning Japaneseare also introduced. For preschool children, assistance is provided in guiding them through nurseryschool and kindergarten procedures, contacting the schools with inquiries, and so on. As for health care
support for the individual and his/her family, advice on hospital selection, explanation andaccompaniment to appointments, and support for pregnant women during childbirth are provided. In
response to the COVID-19, the center also checked the situation in case of fever, contacts the publichealth center, and provides up-to-date information on vaccination.
8)

Secure, provide and deliver the necessary infrastructure for the center to carry out its
activities (e.g. research space, facilities, land).
Provisions for the ICReDD, such as the use of the university campus infrastructure including the CRIS
building, are outlined below.
1. The university has provided ICReDD space 2,600 m2 in the Creative Research Institution Building andspace charges including utility cost, etc. The university also provided land on the north side of thecampus, where industry-academia collaboration research facilities are concentrated, on which a newresearch building (5,500 m2) was constructed by the end of FY2022. Thus, the university is providing
ICReDD with sufficient space including the original laboratory spaces of the PIs.
2. The university provided the fees required to analyze synthesized samples in the context of the ICReDD,
as well as the usage fees for the open facility system, which provides access to cutting-edge equipment
such as high-resolution NMR spectrometers that are managed by the university (FY2019: 850 thousand

Hokkaido University-6
Institute for Chemical Reaction Design and Discovery (ICReDD)yen; FY2020: 1 million yen; FY2021: 2.5 million yen; FY2022: 2.3 million yen)
3. The university set up a common space (ICReDD Salon), where all WPI researchers can gather for lunch
meetings every month in order to exchange ideas across different disciplines in English, whereby
especially young researchers are encouraged to disseminate their research progress.
9)

Provide other types of assistance to give the center maximum support in achieving its
concepts and objectives and in becoming a world premier international research center inboth name and deed.
Hokkaido University provides unreserved support for the implementation of the plans of the ICReDD byintegrating its goals and plan into that of the fourth medium-term of the university, which should help tonurture and establish the institute as a permanent and integral part of the university.
1. In order to strengthen cooperation with the University Executive Office and to ensure that decisions
made by the university are promptly reflected at ICReDD, the Vice President was appointed as the
Administrative Director. Monthly meetings are held with the President to discuss management, including
future plans.
2. In addition to providing access to the CRIS infrastructure, the university supports the ICReDD byproviding access to resources of other relevant organizations, such as the Institute for International
Collaboration (2-1) and the Institute for the Promotion of Business-Regional Collaboration (2-2).
2-1. Agreements were put in place with the Max Planck Institute, the University of Strasbourg, theUniversity of Tokyo, and Chubu University. Furthermore, Duke University, Peking University,
Stockholm University, University of Oslo, Queen's University, and ICIQ (Institut Català d'Investigació
Química (Institute of Chemical Research of Catalonia)) were strong collaborative institutions. The
ICReDD plans to continue to collaborate with these research institutions. The university supports
exchanges and agreements in cooperation with the Institute for International Collaboration.
2-2. In June 2021, GRRM20 was launched by HPC Systems, Inc. under a program license agreement withthe university, and license income has been increasing year by year. The ICReDD strengthensinternational public relations in collaboration with the university's Public Relations Office andlaunched fundraising activities, including the creation of a mechanism to obtain external funding.

10) The host institution is to self-evaluate the results of the system reforms achieved by thecenter and distribute the results that it evaluates highly to all of its departments.
The university highly evaluates ICReDD's achievements and plans to expand it to other departments of
the university, such as a management system that clearly separates research and administrative
organization, like a center director and administrative director, a careful performance evaluation systemthat provides incentives to faculty members, a hospitality system that supports the daily life of foreign
researchers, and the assignment of faculty members specializing in fusion research (fusion researchcoordinator) and instrument management faculty to prevent research misconduct. The educational reformof a research institution having its own graduate school is worthy of attention not only for its impact within
the university but also outside the university, and as an attempt to foster human resources to takeresponsibility for the world-leading-edge research. Thus, ICReDD should serve as the impulse and driving
force to rebuild Hokkaido University into a truly international world-class research and education center.
11) (For host institutions that already have an existing WPI center) Fully support and sustain
the existing center and advance its development as a top world-level research institutewhile being concurrently capable of fully supporting the new center.
Not applicable.
12) (For host institutions that already have an existing WPI center) Take the initiative to spreadthe existing center’s good system reform results to other departments throughout the

Hokkaido University-7
Institute for Chemical Reaction Design and Discovery (ICReDD)institution and thus applied them to its own reform.
Not applicable.

Hokkaido University-8
Institute for Chemical Reaction Design and Discovery (ICReDD)Appendix

List of Principal Investigators
・If the number of principal investigators exceeds 10, add columns as appropriate.
・Place an asterisk(*) by the name of the investigators who are considered to be ranked among the world’s top researchers.
・Give age as of 1 April 2023.
・For investigators who cannot participate in the center project from its beginning 1 April of 2023, indicate the time that their participation will
start in the “Notes” column.
・Include principal investigators affiliated with satellite institutions. Give the name of their satellite institutions in the “Notes” column.

Current affiliation
Name

1

Center Director
Satoshi MAEDA*

2

Tetsuya
TAKETSUGU*

3

MichaelRUBINSTEIN*

4

5

6

7

8

(Department/
School/Institution)・Title

Professor, Institute for
Chemical Reaction
Design and Discovery /Faculty of Science,
Hokkaido University
Professor, Institute for
Chemical Reaction
Design and Discovery /Faculty of Science,
Hokkaido University

Specialization

Effort *

Notes

(%)

Computational
Chemistry80

Quantum
Chemistry

80

Professor, Duke
Polymer Physics
University
Professor, Institute for
Chemical Reaction
Masaharu
Design and Discovery / Knowledge
YOSHIOKA*
Engineering
Graduate School ofInformation Science andTechnology, Hokkaido
Professor, University of Chemoinformati
Alexandre VARNEK*
Strasbourg
csSpecially Appointed
Professor, Institute for
Chemical Reaction
Design and Discovery,
Hokkaido University
Ichigaku
MachineProgram-Specific
TAKIGAWA*
Learning
Professor,Center for
Innovative Research and
Education in Data
Science, Institute for
Liberal Arts and Sciences,
Professor, Institute for
Chemical Reaction
Design and Discovery /TamikiResearch Center ofMathematical
KOMATSUZAKI*
Science
Mathematics for Social
Creativity, ResearchInstitute for Electronic
Science, Hokkaido
Specially Appointed
Professor, Institute for
Chemical Reaction
Design and Discovery,
SatoruMathematical
Hokkaido University
IWATA*Engineering
Professor, Graduate
School of Information
Science and Technology,
The University of Tokyo

20

20

20

20

80

20

9

10

11

12

13

14

15

Professor, Institute for
Chemical Reaction
Synthetic
Design and Discovery /Hajime ITO*
Chemistry
Faculty of Engineering,
Hokkaido University
Professor, Institute for
Chemical Reaction
Pharmaceuticals
Design and Discovery,- analytical and
Mikako OGAWA*
Hokkaido University /physicochemistr
Graduate School ofyPharmaceutical Sciences,
Hokkaido University
Specially Appointed
Professor, Institute for
Chemical Reaction
Design and Discovery,
Benjamin LIST*
Reaction Design
Hokkaido University
Professor and Director,
Max Planck lnstitute for
Coal Research
Professor, Institute for
Chemical Reaction
Yasuchika
Optical Materials
Design and Discovery /HASEGAWA*
ScienceFaculty of Engineering,
Hokkaido University
Associate Professor,
Institute for Chemical
Reaction Design and
Structural
Yasuhide INOKUMA*
Chemistry
Discovery / Faculty ofEngineering, Hokkaido
University
Professor, Institute for
Chemical Reaction
Design and Discovery / Polymer
Jian Ping GONG*
Faculty of Advanced Life Chemistry
Science, Hokkaido
University
Professor, Institute for
Chemical Reaction
Tumor
Design and Discovery /Shinya TANAKA*
Pathology
Faculty of Medicine,
Hokkaido University

80

80

20

80

80

80

80

* Percentage of time that the principal investigator will devote to working for the center vis-à-vis his/her total working hours. (Activities carriedout using competitive funding can be included as effort as long as they correspond to the purpose of the WPI center and are conducted for thecenter.)Hokkaido University - 1

Institute for Chemical Reaction Design and Discovery