World Premier International Research Center Initiative (WPI)
Summary of Research Center Project* Compile in English within A4 2 pages.

Center name: Institute for Chemical Reaction Design and Discovery (ICReDD)
Host institution: Hokkaido University
Head of host institution: Toyoharu Nawa (President)
Prospective center director: Satoshi Maeda, Professor, Faculty of Science
Prospective administrative director: Yasunori Yamamoto, Specially Appointed Associate Professor,
Faculty of Engineering
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 hope to establish
the new academic field “Chemical
CReDD
Reaction Design and Discovery(CReDD)”,
which
will
providesubstantial knowledge on chemical
reactions that allows efficiently
developing
advancedchemical
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
aims to create reactions that add high value to abundant and/or inexpensive resources (small molecules;~100 atoms), e.g. synthesis of amino acids from CO2. The 2nd category is concerned with the synthesis ofhigh-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 will be
used to investigate cellular and biochemical reactions, and some of the materials developed in the 2nd
category will be used in advanced medical care (complex molecules; > 10,000 atoms), e.g. for theestablishment of new diagnostic tools and treatment strategies. In collaboration with information science,Prof. Maeda’s automated reaction path search method (AFIR) can be used to identify optimal synthetic
paths to target structures. The real material that is significantly important and desired by human society
will be synthesized by experimental scientists on the basis of the theoretical prediction.
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 could potentially be circumvented using established methods in information
science (e.g. high-speed algorithms), which should dramatically reduce the time and cost for these
Hokkaido University-1
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
calculations. Subsequently, experimental scientists
will carry out the practical verification of the
proposed reactions, and the experimental results
will be analyzed and used as data feedbacked forthe information scientists to extract new insights
and apply these to the chemical reaction design.
The success of CReDD would not only benefit areasthat are directly related to the chemical industry,
but also the global environment, life sciences, andsociety in general. The CReDD should thus act as an initiator and incubator for rapid, productive, andinnovative research based on chemical reactions that affect all aspects of society.
4) International Research Environment
Three world-leading researchers from foreign research institutes have been invited to participate in
the ICReDD. Research groups will be established for foreign PIs, and Co-PIs and research staff will be
employed to support and manage the research groups in close collaboration with the foreign PIs, giventhat the latter will also serve at their home institutions. Recruitment at the ICReDD will be based on acompetitive, international selection process, and ~30% of the researchers will be foreign. We will
establish an international hospitality support system for foreign researchers. Hokkaido University has
already established the Global Institution for Collaborative Research and Education (GI-CoRE),
which consists of several centers. Among these, especially the Soft Matter GI-CoRE and the Information
Science GI-CoRE will be incorporated into the ICReDD as key sub-organizations. We aim to 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-class scientists in the
integrative research area CReDD. We will build 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) will rest exclusively with the director of the ICReDD. Depending on
the progress of research, the roles of each PI will be reviewed and evaluated periodically by the director,
and appropriate incentives and/or replacements will be implemented. Dr. Yamamoto, who has extensive
experience in collaborative industry research and intellectual property management will serve as theadministrative director. With URA support from the headquarters, the ICReDD will function as anorganization directly connected to the university administration. The research support department will
create a research environment that allows researchers and students to engage in their research without
administrative interruptions.
Research environments and establishing an independent research center: A collaborative
research space including the MANABIYA system and the Inter-science Café space will be installed in theCreative Research Institution building (CRIS). The CRIS Global Facility Center will manage instrumentspurchased at the ICReDD. Using the support system of each PI’s affiliated department will reduce theburden of administrative work for the PIs and ensure that research and education is their prime concern.
At the launch, the ICReDD will have 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 of Chemical Reaction Design and Discovery”. We will also create a permanentorganization for the acquisition of private funding by e.g. hosting researchers from industry andestablishing research consortia. The ICReDD will incorporate research areas beyond its three core fields,such as humanities and social sciences, which are required for the promotion of research and thereformation of CRIS. By sharing new management systems acquired through the WPI, the ICReDD will
finally contribute to the reorganization of the University.
Hokkaido University-2
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
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: Toyoharu Nawa (President)
Prospective center director: Satoshi Maeda, Professor, Faculty of Science
Appendix 1: “Biographical Sketch of the Prospective Center Director” (to be attached)
Appendix 2: “References (recommendations) for the prospective center director by distinguished international researcher(s) in thecenter’s target field” (to be attached)

Prospective administrative director: Yasunori Yamamoto, Specially Appointed Associate Professor,
Faculty of Engineering
Appendix 3: “Biographical Sketch of the Prospective Administrative Director” (to be attached)

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 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 help to reduce
the use of energy and natural resources, which is indispensable for a prosperous and sustainable futureof humanity. We aim to accomplish this objective via the establishment of a research environmentthat 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 hope to establish the new academic field “Chemical Reaction
Design and Discovery (CReDD)”, which will hopefully enable us to acquire substantial knowledge on
chemical reactions and thus allow us to efficiently develop advanced chemical reactions and materials.
Moreover, we aim to 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-class scientists 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
Hokkaido University -1
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
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 humanhealthcare. Unless significantly more efficient methods for the development of new chemical
reactions will be established, it should 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 will establish the new field “Chemical Reaction Design andDiscovery (CReDD)” in order to efficiently develop and understand new chemical reactions
by combining computational, information, and experimental sciences. By establishing theInstitute for Chemical Reaction Design and Discovery (ICReDD), which would be the first of its kind, we
will promote cutting-edge, integrated collaborative research, and establish 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 prospective director of the ICReDD, has developed the “automated reaction path search(AFIR)” as a new method for the computational search of chemical reactions. Although this method ishighly innovative and predicts the desired chemical reactions with high precision, it still requires vast
amounts of computation resources. To address this issue, we want to use information science and theexpertise from international 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) will carry out the experimental validation of the chemical reaction development.
CReDD

Hokkaido University -2
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
The experimental scientists will also provide feedback for the computational and information scientists,
which will help to improve the understanding of the reaction network. Via the integrated method describedabove, it should be possible to identify promising experiments in advance, i.e., the exploration of thereaction path network can be prioritized according to the predictions. The time required for thedevelopment of new reactions should thus be reduced substantially compared to conventional methods
that rely on trial and error. Additionally, with this method, it should be possible to understand thecomplicated transformation of many substances, which is relevant for other academic fields related tochemical reactions. Especially for the three core areas of research (computational, information, andexperimental sciences), Hokkaido University has already established itself as a prominent global institutionthat would provide a strong foundation on which the goals of CReDD can be achieved. At the proposed
ICReDD, we further plan to establish the MANABIYA system, which is a crucial strategic aspect in order toensure the development of world-class human resources. Via the MANABIYA fostering system, theIRCD will establish national and international collaborations with other research centers byi) 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 should lead to the development of highly efficientchemical reactions that should 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
to the society through discussion among broad research communities and with many companies.

Hokkaido University -3
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
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.
* Appendix 4: “Up to 10 English-written papers (review papers are also acceptable) closely related to the center’s project and their list”(to be attached)[Establishment of the Research Field Chemical Reaction Design and Discovery]
The objective of our institute is to establish the new research field “Chemical Reaction Design andDiscovery (CReDD)” in order to gain a fundamental understanding of the intricacies of chemical reactions,which represent very complicated quantum dynamical phenomena, and to develop new chemical reactions
at high speed. The development of chemical reactions may help to alleviate serious social problems suchas increasing industrial waste and food shortages and contribute to a more sustainable future society. For
that purpose, we aim to integrate computational, information, and experimental sciences.
Among these three scientific areas, collaborations between two of these three fields is
relatively common, while collaborations between all three areas remain elusive. The proposed
ICReDD is designed to fully integrate world-leading research at Hokkaido University on reaction pathsearch (computational science), mathematical and statistical modeling (information science), and cuttingedge 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 will also play 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 will besystematically 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 will be placed on discovering a variety of unknown reactions, which
will fundamentally change 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 should lead to numerous
new reactions, each of which should efficiently generate bespoke chemicals and materials. The potentialof this approach to deliver successful collaborative research is highly promising. The ICReDD
Hokkaido University -4
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
should therefore become a benchmark for rapid, productive, and innovative research on new
chemical reactions. The ICReDD will also play 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 10 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 (after ~8 years) is concerned with the use of CReDD for cellular and biochemical reactions,whereby some of the materials developed in category 2 will be applied to advanced medical care(complex molecules > 10,000 atoms). In the early stage of the ICReDD, we will select model
reactions for proof of concept. Then, in the middle to the later stage, reactions that have asignificant impact on the society will be carefully selected based on the discussion with thebroad scientific community members and companies.
The key technique to be used in the CReDD is the automated reaction path search method (AFIR) thathas been developed by Prof. Maeda, who is the prospective director of the ICReDD. AFIR allows theaccurate prediction of various 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) will
be developed and applied. As the complexity of such models and techniques increases with increasing size
Previous method for the development of reactions
Unknown reaction
pathway network

A＋ B
Starting
materials

X-Z: undesiredside products

X

?

C
Z

Desiredproduct

YThe ‘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.

Chemical(CReDD)
Chemicalreaction
reactiondevelopment
development(CRD)ininthe
theICReDD
ICRD
Reaction path
networkA ＋ B

Starting
Materials Suppressionof side products

Expanding toother fields

X

Z

Y

C

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 -5
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)of the target molecules, CReDD will initially be concerned with relatively simple molecular systems(category 1) and subsequently advance to more complex systems (categories 2 and 3).
1. Category 1: Reactions that Add High Value to Small Molecules (~100 atoms)
In this category, chemical reactions will be created that add high value to small molecules. The focus
of CReDD in this category rests on reactions that provide e.g. food or pharmaceuticals from abundant andinexpensive raw materials, such as industrial waste, air, and seawater. Prof. Maeda has already discovereda reaction path that allows the synthesis of amino acids from CO2. Expanding this method, CReDD aims
to develop e.g. reactions for the synthesis of peptides from CO2 and of pharmaceuticals from crude oilcomponents. We envision a future in which abundant food and medicine is produced from abundant lowvalue sources and supplied all over the world in order to save human lives, especially those of children
suffering from famine and/or diseases.
2. Category 2: Reactions for the Synthesis of New Materials (~10,000 atoms)
Expanding CReDD to synthesize molecules of ~10,000 atoms can afford e.g. highly efficient lightemitting materials, exhaust gas cleaning catalysts, dynamic responsive soft materials, and ultrahighstrength materials. For the development of catalysts, detailed reaction path searches will be conducted forthe catalytic reactions in order to construct accurate reaction models at the catalytically active center.
Moreover, for example, the synthesis of “self-evolving” gels and polymers will be examined, as these areable to easily change their physical properties (e.g. hardness, absorption, emission) in response to external
stimuli (e.g. light, heat, mechanical stress). Chemical reactions developed in this category will provide
polypeptide pharmaceuticals, as well as materials for accident- and pollution-free vehicles and ultrahighstrength space crafts and stations.
3. Category 3: Applications of New Materials to Advanced Medical Care (>10,000 atoms)
In the third category we will use CReDD to investigate cellular and biological reactions for applicationsin advanced medical care. The functioning of the human body relies on many complex biological reactions
such as the chemical modification of DNA and proteins. A disturbance or imbalance of these reaction
systems often induces a variety of human diseases that include autoimmune disorders and cancer, which
may lead to human death. In order to uncover mechanisms of human diseases, we will use CReDD andbiocompatible materials based on some of the stimuli-responsive materials developed in category 2.*
Following the development of mathematical models and biocompatible materials to control the cellular
events, new diagnostic tools and treatment strategies will be established for various human diseases withmechanical genomics by the end of the funding period.
*Cancer cells are one of the major targets of the research. For rapid and complete eradication of cancers, mechanismsof cancer stem cells (CSCs) induced by hydrogels developed in category 2 should be clarified by the AFIR method, withrespect to a regulation of monomeric hydrogels. Novel strategy of liquid biopsy targeting circulating tumor cells will be
developed using the materials collaborating with researchers of National Cancer Center Research Institute (Tokyo), leading
to early detection and diagnosis of cancer. As clinical cancer therapy, precision medicine should be performed at Hokkaido
Hokkaido University -6
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
University Hospital, including Oncology group, using oncogene panels such as MSK-IMPACT collaborating with Dr. Marc
Ladanyi (Memorial Sloan-Kettering Cancer Center, MSKCC, New York, USA), who is a developer of the panel. In addition,
chemical libraries that have been developed at Hokkaido University are available for drug screening for identifying CSCstargeted anticancer drugs. One ultimate goal is to predict and prevent human diseases through CReDD.

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 5: “List of Principal Investigators” (If there are changes from the PI list in the first screening application documents, describe
the points changed and reasons.) (to be attached)* Appendix 6: “Biographical sketch of principal investigator” (to be attached)* Appendix 7: “Composition of personnel in center” (to be attached)* Appendix 8: “Letters from researchers invited from abroad or other Japanese institutions expressing their intent to participate in thecenter project” (to be attached)[Research Organization]
Computational Science: The designated director of the ICReDD, Prof. Maeda, heads aninternationally leading research group concerned with computational chemistry; Prof. Maeda hasdeveloped the automated reaction path search method (AFIR) (PCCP 2013; top 1% paper), which will be
used to predict reaction path networks for various chemical reactions. The establishment of thereaction path network is crucial for the integrated nature of this initiative. In cases where reactions involvean excited state, Prof. Taketsugu, who has extensive experience in calculating photoreaction processes,
will perform high-precision calculations. Prof. Rubinstein (Duke University), a specialist in thecomputational science of polymer models, will examine complex reaction system categories s including
macromolecules (polymers and gels). In addition to these PIs, we will appoint associate professors and(post)doctoral research fellows who are familiar with computational science in order to model
macromolecules and complex systems based on the results from the high-precision calculations onreactions involving small molecules.
Information Science: As chemical reactions have far-reaching implications at the micro, meso, andmacro level, information science will use 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, will lead the design of efficient algorithms for the discovery of knowledge in thecomputational and experimental data that will have been accumulated in the ICReDD’s cross-sectional
research. Prof. Varnek (chemoinformatics, University of Strasbourg) will integrate computational
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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
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 theanalysis of chemical reaction networks, will work on the mathematical modeling of macromolecules andcomplex systems. Prof. Takigawa, an expert in machine learning, will establish data-driven predictivemodels based on machine learning and data science to extract the maximum of information from thediverse kinds of available data. This approach should provide a rational strategy for the optimal design ofexperiments as well as the design and discovery of bespoke functional materials and life-science-related
molecules.
Experimental Science: Experimental scientists will create the CReDD output via theimplementation of reactions at the 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) willaddress transition-metal-catalyzed reactions, while Prof. List (reaction design, Max Planck Institutefor Coal Chemistry), who is world-renowned expert on reaction design, will investigate 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) will develop 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, will create stimuli-responsive materials thate.g. toughen upon exposure to mechanical stimuli and that can decompose or deteriorate in a controlledmanner. Prof. Inokuma (structural chemistry) will perform structural analyses of the obtained
macromolecules and provide feedback for the collaborators concerned with information science. The thus
obtained experimental information will help to the reduce the calculation costs in category 2. During theexperimental verification of category 3, Prof. Tanaka (tumor pathology), who is an expert in diseasefunction analysis, will investigate 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 will 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.

Fusion of three fields

Researchorganization
Computational
science
Information
science
Experimental
scienceSmallsystemComplexsystem[Multi-scale]systems

Maeda
ArimuraTaketsugu

Rubinstein

VarnekTakigawa
Komatsuzaki

Ito

Sawamura List
Hasegawa
Inokuma Gong
TanakaHokkaido University -8
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)

Integrated Research Center and Collaboration Organizations: The ICReDD will host ~100
members, which includes ~30 coordinators and support staff. We will 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 will provide significant valuable leadershiptraining for younger researchers. PIs will 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 plan to implement
the MANABIYA system, which consists of a continuous cycle of short-term visitors comprising
approx. 20 foreign researchers and ~50 graduate students. Since we can lead and accelerate
research in other institutes, we will invite researchers (without satellite functions) from other WPI centerssuch as the ITbM (Nagoya University) and the MANA (NIMS), as well as from other foreign research
institutes and companies to practically experience CReDD. We will also consult with Prof. Minato (Kyoto
University), who is familiar with this area of research, to ensure that these collaborations proceed efficiently.
By focusing on the accelerated collaborative research, the ICReDD will hopefully become thepremier international center of integrated computational, information, and experimental
researches on chemical reactions.
a) Principal investigators (full professors, associate professors, or other researchers of comparable
standing)* Paste onto table a) in Appendix 7.

(persons)
At beginning of projectAt end of FY 2018

Final goal
(Date: March, 2023)

Researches from within thehost institution

11

11

11

Foreign researchers invitedfrom abroad

3

3

3

Researchers invited from otherJapanese institutions

0

0

0

Total principal investigators

14

14

14

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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)b) Total number of members* Paste onto table b) in Appendix 7.

At beginning of project
Number of persons
Researchers％

14

Final goal
(Date: March, 2023)

At end of FY2018
Number of persons％

32

Number of persons％

53

Overseas
researchers

3

21.4

10

31.3

16

30.2

Femaleresearchers

1

7.1

2

6.3

6

11.3

Principal investigators

14

Overseas PIs

3

21.4

3

21.4

3

21.4

Female PIs

1

7.1

1

7.1

1

7.1

Other researchers

0

Overseas
researchers

0

－

7

38.9

13

33.3

Femaleresearchers

0

－

1

5.6

5

12.8

14

14

18

39

Research support staffs

3

15

28

Administrative staffs

6

10

10

Total number of people

23

57

91

Hokkaido University -10
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)

Hokkaido University -11
Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
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 (FY2013-2017).

Past record of the total amount of research funding acquired by the 11 domestic PIs (total number of
PIs: 14) between FY 2013 and FY 2017:¥471,573,750 (FY2017); ¥525,511,632 (FY2016); ¥359,291,752 (FY2015); ¥361,013,030 (FY2014);¥463,468,450 (FY2013); ¥2,180,858,614 (Total FY2013-FY2017)
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 (FY2018-2022).
* 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.

To establish the ICReDD, we plan to secure a maximum of ¥560,000,000 in research funding. The
domestic PIs have already acquired ~¥470,000,000 in 2017. With the addition of junior researchers, whohave acquired ~¥140,000,000 in 2017, and external funds obtained by the foreign PIs, we will be able tofully cover the anticipated costs for the proposed research activities. Further commitments, including
supplies from the host organization, will secure operational funding at least similar to that of the WPI grant(cf. the appropriation plan). The age range of the PIs (30s–50s) will ensure continuous research fundingof several million yen. Additionally, we will apply for publicly available funds in the fields of chemistry andinformation science, and initiate research consortia with companies in order to actively acquire researchfunds from the private sector.
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 how they procced 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
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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
science such as high-speed algorithms and pattern calculations, which should dramatically reduce thecalculations. Subsequently, experimental scientists will carry out the practical verification of the proposed
reactions in collaboration with the computational and information scientists. In addition, experimental
results will be analyzed and used as a data feedbacked for the information scientists to extract new insights
and apply these to the chemical reaction design.
The proposed academic field of “Chemical Reaction Design and Discovery (CReDD)” aims
to understand 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 prospective PIs
for the ICReDD at Hokkaido University has already produced significant preliminary results that could be
used as the foundation for ICReDD.

For example, Profs. Maeda (computational science) and Ito (experimental science), the designateddirector and vice director of ICReDD, have already discovered new reaction mechanisms for highly complex
reactions using the AFIR method (JACS 2015). Prof. Taketsugu (computational science) has alreadydeveloped new functional materials in collaboration with Profs. Ito (experimental science) and Hasegawa(experimental science; JACS 2017). Prof. Takigawa (information science) is a world leader in thedevelopment of new catalytic reactions using computational science and machine learning in collaboration
with experimental scientists at Hokkaido University (RSC Advances 2016). However, to truly integratethese three areas of research 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 thisintegrative research institute, we will not only accomplish groundbreaking research, but also train andeducate a future generation of internationally oriented researchers that will be experts in all three researchareas.
[Strategies for Advancing Integrated Research]
Research activities will take place at the “Hokkaido University Creative Research Institution(CRIS) Building,” and the close proximity of researchers will result in frequent information exchange
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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
and collaboration. We will invite young researchers from national and international institutes for periodsof 1-3 months in order to familiarize them with this new collaborative approach to develop new reactions.
This MANABIYA system will invite approximately 20 foreign researchers and 50 graduate
students (MANABIYANs). These researchers will be trained in the new collaborative methods and they
will hopefully return to their home institutions to apply them there. After 10 years, the MANABIYAN
network should comprise >500 researchers in a balanced mixture of experienced global leaders andyoung researchers, which should support the further development of this new field. We will also provide
opportunities for "science tea meetings" with researchers from different disciplines to regularly meet in arelaxed environment to promote frequent exchange (Inter-science Café). Additionally, we will also
provide high-quality video conference systems that are continuously connected in order to facilitate
exchange and collaboration with foreign satellite institutes.
At Hokkaido University, the majority of graduate schools and research institutes are located on a single
campus, which is different from many other Japanese universities, rendering the collaborative interdisciplinary research highly efficient.

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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
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
proposed ICReDD. Prof. Rubinstein (Duke University, USA) is a globally acclaimed researcher in theoreticalpolymer physics. Since 2016, he has worked as a visiting professor at the Global Institute for Collaborative
Research and Education (GI-CoRE; Hokkaido University), where he has recently been appointed asDistinguished 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 inthe context of organic catalysts.
Foreign PIs stays in ICReDD for enough period, e. g. two months, contribute the fusion research incooperation with Co-PIs by frequently using TV-conference to increase the percentage of time they spend
on site. Since foreign PIs will simultaneously serve at their home institutions and the ICReDD, we will
establish research groups for foreign PIs within our center and employ Co-PIs and researchstaff (i.e., specially appointed associate and assistant professors as well as postdoctoral fellows) to supportand manage the research groups in close collaboration with the foreign PIs. All specially appointed
associate/assistant professors and postdoctoral fellows employed at the ICReDD will be selected througha competitive, international recruitment process, and ~30% of these researchers will be 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 will establish researchteams at the ICReDD in collaboration with Co-PIs, creating outstanding research environments that
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 will also invite young foreign researchers to participate in the ICReDD via theaforementioned MANABIYA system.
In 2014, as part of its mid-to-long-term strategy, Hokkaido University has 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 will be carefully
incorporated into the ICReDD as key sub-organizations. In the Soft Matter GI-CoRE, Prof. Gong
will serve as a representative to promote strong collaborative research. Furthermore, we will continue to
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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
promote and support systematic collaboration with Duke University (Soft Matter GI-CoRE) and the
University of Massachusetts Amherst (Information Science GI-CoRE). We will also collaborate closely with
Emory University (computational chemistry), the Swiss Federal Institute of Technology in Zurich (ETH
Zurich; experimental science), Peking University (experimental science), and Stockholm University(experimental science) through collaborative research and the MANABIYA system, thus generating anenvironment that encourages international collaboration while promoting interactions among researchers.
We will try to expand the collaboration network further by actively interacting with researchers both inJapan and abroad.
Collaboratinginternational
institutes
University of Strasbourg[Foreign PI]
Max Planck Institute for Coal
Research[Foreign PI]
Duke University[Foreign PI]
ESPCICountry

MANABIYA

France✔

Collaborative
research✔

Germany✔

✔

U.S.A.

✔

✔

France✔

✔

University of Massachusetts
AmherstU.S.A.

✔

✔

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

Switzerland✔

✔

SwedenU.S.A.
China

✔
✔
✔

✔
✔
✔

Official inter-university
agreement✔

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

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 School４) -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.

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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)* Describe your strategy, procedure and timing for periodically holding international research conferences or symposiums (at least once ayear).

Start-up research funds will be 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 will be the working language in the ICReDD, all members of staffs that areendowed with management tasks and the operation of the ICReDD must be fluent in English in order toensure sufficient support for research activities, collaborations, publications, and administrative work. The
already established GI-CoRE and the associated centers at Hokkaido University will thereby provide
support for foreign researchers. Furthermore, we will establish an international hospitality support
system that 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 will
utilize the resources of the already established GI-CoRE and the Institute for International Collaboration
at Hokkaido University. We will also implement an international promotion program to enableeffective collaboration between foreign researchers and Japanese researchers and their students. We plan
to frequently invite world-class researchers to the ICReDD and host annual international symposia.
Part of the MANABIYA system will be a short-term exchange program between young foreign
researchers and Japanese graduate students in order to promote diversification within the ICReDD and toestablish and nurture 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 designated full-time 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 will serve as the vicedirector. The ICReDD will be established within the Creative Research Institution (CRIS) building and forma center dedicated to the fusion of globally leading computational, information, and experimental sciencesin order create an internationally competitive research/education environment. Decision-making rights
regarding central matters of institute management such as recruitment of personnel andbudgetary discretion will rest exclusively with the director of the ICReDD, who will alsopreside over a university-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 will build a co-management system to support
the ICReDD’s young director based on the extensive experience of the vice director. In the medium-tolong term, the director will establish a system of top-down decision-making. To support the decisionmaking process of the director, a steering committee, composed of the vice director, the
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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
administrative director, and the university research administrators (URAs), will beestablished. The attendance of PIs at steering committee meetings is not required so that the PIs canfocus exclusively on research. However, PIs may directly advise the director about any concerns if andwhen necessary. Based on the performance-evaluation system that has already been introduced at
Hokkaido University, we will construct a salary scheme that is centered on research performanceand ability. Depending on the progress of research, the roles of each PI will be reviewed andevaluated periodically by the director, and appropriate incentives and/or replacements will
be implemented.
[Research Support Department]
Specially appointed Associate Professor Yamamoto, who has extensive experience in university
research, collaborative industry research, intellectual property management, and leading educational
programs, will serve as the administrative director of the ICReDD. With URA support from the headquarters,
the ICReDD will function as an organization directly connected to the university administration. We will
also establish a section for WPI procedures employing full-time staff members to provide a smoothtransition during the program’s initial stages and to support continued research activities. We will establish
an “International Planning Section” to support foreign PIs, researchers, students, and to organize
international symposia. The “Public Relations Section” will provide services and support for the
management of e.g. websites and the organization of events, while a “Research Promotion Section” will
select researchers and students, and organize collaborative work between industrial partners, thegovernment, and the university. The research support department will ensure that the research
environment is suitable for researchers and students to comfortably engage in their research without
administrative interruptions.
5)-2 Research environments* 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.

Initially, we will secure a collaborative research space in the Frontier Applied Science Research Building
in addition to the PI's laboratories. The university has already committed to renovate 1,000 m2 of the CRIS
building to serve as the ICReDD's core space. After the second year of the program, we will progressively
expand the space within the CRIS. In order to realize the director’s vision in which researchers andgraduate students gather from all over the world, synergistically integrate knowledge that is beyond theirrespective disciplines, engage in collaborative research, and thus establish a world-leading research
institute, we will implement the “MANABIYA” system and the “Inter-science Café” space. PIs andresearchers will educate graduate students, who are invited to the "MANABIYA" from the PI’slaboratories and other national and international institutes for periods of 1-3 months, tomaster the new reaction development methods established in the ICReDD. We aim to have a
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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
continuous cycle of short-term visitors that comprises 20 foreign researchers and ~50 graduate students,
and to establish a new graduate school that provides intellectual resources based on the discoveries of
the ICReDD. The “Inter-science Café” will serve as a space for researchers to casually gather in a relaxedenvironment in order to promote interdisciplinary discussions. The director will thus spearhead thedevelopment of an internationally leading research institute that continually exchanges researchers. The
MANABIYA system will promote diversification within the ICReDD and establish 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, will provide assistance for theforeign PIs and their families regarding non-research-oriented issues such as visas and housing to ease
the transition. As a result, the foreign PIs will be disengaged from the affairs of daily life and it will promote
the efficiency of their research activities. The outstanding researchers at the ICReDD will be appointed
following a competitive selection process and offered tenured faculty positions in order to ensure thecontinuation of internationally leading education and research 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
will maintain and manage analytical instruments purchased at the institute, which allows the
PIs to focus exclusively on research. The Institute for International Collaboration will prepare andsupport the living environment for foreign researchers employed at the center and their family members.

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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 will
reduce the burden of administrative work for the PIs and ensure that research and education is their prime
concern. At the launch of the program, the ICReDD will secure 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 the voluntary expenses of the university after the sixth year, the ICReDD will
gradually become independent and secure ongoing research activities (cf. form 5: Host Institution's
Commitment). CReDD and MANABIYA will also be firmly rooted in the university’s organizational structure
via the establishment of the "Graduate School of Chemical Reaction Design and Discovery”. The
necessary reorganization and integration of existing graduate school(s) will begin after the sixth year of
the program. We also will create a permanent organization for the acquisition of private
funding by e.g. hosting researchers from industry and establishing research consortia withindustrial partners. Concretely, managers at Institute for the Promotion of Business-Regional
Collaboration, Hokkaido University, will mediate between researchers at ICReDD and corporation membersof the research consortia to promote research collaboration. (cf. form 5-9-2).
The ICReDD will thus become the core of the university's third medium-period target and the mediumterm plan as the flagship project to achieve the university's near-future strategy of establishing a "global
brain circulation center for world-class research”. In the long-term, the ICReDD will be the driving force
that transforms Hokkaido University into a truly international center for education and research.
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Center Director’s Vision
Hokkaido University

Prof. Satoshi Maeda

The development of new chemical reactions is intrinsically entangled with the prosperity of humanity andthe preservation of the environment. One of the most notable chemical reactions discovered in the last century was
the Haber-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 offertilizer, which helped overcoming the global food shortages
at the beginning of the 20th century. A more recent example
of such transformative chemical reactions with profound
impact are cross-coupling reactions, the discovery of which
was awarded with the 2010 Nobel Prize in Chemistry. These
reactions are used to produce approximately 20% of all
medicinal reagents, and almost all liquid crystalline andorganic electroluminescent materials. The industrial use of
these chemical reactions contributes ~60 trillion yen perannum to the global economy. The development of new
chemical reactions thus significantly affects the evolutionof society. However, the currently used methods for thedesign and development of bespoke chemical reactions ishighly inefficient. Usually, these methods are based on trial
and error, which is not only very laborious and timeconsuming, but the discovery of truly innovative reactions isrelatively rare. As the development and implementation of
new chemical reactions often takes decades in reality,
fundamentally new scientific approaches are required.
The goal of this initiative is to establish the scientific field of “Chemical Reaction Design andDiscovery (CReDD)”, which should allow the efficient development of chemical reactions through a
combination of computational, information, and experimental sciences. CReDD will elevate the state-of-the-art
methods for the development of chemical reactions to the next level by (1) establishing design guidelines for chemical
reactions based on quantum-chemical calculations, (2) understanding the complexity of chemical reactions anddesigning new reactions via informatics methods, and (3) experimentally validating the theoretically proposed
reactions. Quantum-chemical calculations that will be implemented at the proposed Institute for Chemical Reaction
Design and Discovery (ICReDD) are different from previous approaches that have been employed to verify known
reaction mechanisms. Quantum-chemical 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 designated director of the institute,
who is an internationally renowned pioneer in this area. Merely 10 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 to reaction 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. Thismethod 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 for the analysis of chemical reactions, theresults often show that these reactions proceed via paths
that are very different from those initially anticipated.
Simple chemical formulae reveal a large volume ofuncharted reaction path networks, which show all
possible pathways from the reactants to the major productand minor byproducts. Understanding reaction path
networks will ultimately allow discovering unknown
pathways to targeted product and blocking those toundesired byproducts. For the bespoke design of chemical
reactions, it is thus inevitable to study reaction path
networks and identify controllable reaction pathways.
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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
In addition, the AFIR method also addresses the considerable challenge of ‘complexity’. Even simple
reactions that include only few atoms may exhibit very complicated reaction-path networks, rendering thedifferentiation 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
internationally renowned researchers in e.g. path enumeration, data mining, and machine learning, who could help
analyzing such complex networks. By including the knowledge of information scientists, this initiative aims tounderstand intricate reaction-path networks and extract important factors that should be considered prior to theexperimental stage. Simultaneously, large volumes of previously obtained experimental data will be examined andmeaningful data will be 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
this initiative, we aim to merge experimental science with computational and information sciences on a globallyleading level. The hitherto insufficient conceptual understanding that chemical reactions proceed via an extensive
network of chemical reaction paths has left experimental scientists with no other alternative but to continue thelaborious, 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 approachenables “pinpointing” promising experiments, which should considerably shorten the time required to develop
chemical reactions. As the majority of the experimental scientists who will join this initiative have alreadycollaborated with computational or information scientists, synergy among scientists from different backgrounds will
be easily attained. In addition, information science provides a feedback loop, in which data obtained by theexperimental scientists is circulated back to the computational scientists; the synergetic effects from the combinationof three fields should lead to the improvement and refinement of CReDD.
The development of CReDD will enable 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-valuematerials, e.g. via the synthesis of biologically relevant molecules from CO2. Reactions of the type (2) produce
materials with advanced 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 to reagents for regenerative medicine and diagnosis. These reactions vary widely in complexity andenvironments for the reacting molecule(s). To cover this broad scope, we will strategically assemble a team ofresearchers from different disciplines. As a practical example, let us explain one of reactions predicted by automatedreaction path searches. A path of amino acid synthesis from CO2, which is a high-value-added chemical synthesis,
has been predicted by Prof. Maeda in 2004. However, due to the lack of CReDD, the amino acid synthesis could not
be realized experimentally until 2016. In similar situations, CReDD will be able to provide experimental scientists
with the most promising prospective reactions from the reaction path network by applying informationscience-based approaches. The target reaction will be carefully selected based on social demand.
Another goal of this initiative is to generate, nurture, and train a new generation of researchers who masterall three subjects, i.e. computational, information, and experimental sciences, so that CReDD can be developed
further in the future. The continued relevance of CReDD will be ensured by sharing the results of this initiativewith the world via the foundation of the MANABIYA (Japanese for ‘school’) system, where researchers fromoutside the proposed WPI will have the opportunity to collaborate and benefit from the innovative technology
and knowledge developed there. Specifically, foreign experimental researchers will have the opportunity to join
MANABIYA and learn about e.g. the AFIR method and machine learning by collaborating with WPI researchers.
These researchers will use the knowledge and techniques acquired at the proposed WPI upon returning to their homeinstitutes. Through MANABIYA, our WPI will become a global research hub that continuously welcomes
researchers from all over the world. This will allow our institute to not only thrive, but also to contribute to theresearch of other universities, research institutes, and companies that develop chemical reactions. In the future, the
MANABIYA system will evolve into the new “Graduate School of Chemical Reaction Design and Discovery”.
Furthermore, sharing the management system of excellence acquired through the WPI, the ICReDD willreform Hokkaido University.
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 will
revolutionize the traditional approach to developing reactions by fusing computational, information, andexperimental sciences. We strive to spread the benefits of this approach by establishing a global WPI and integratingother 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
June 1st, 2018
To MEXT
National University Corporation Hokkaido University
Toyoharu Nawa, President

Signature

I confirm that the measures listed below will be carried out faithfully and concretely as follows regarding the“Institute for Chemical Reaction Design and Discovery (ICReDD)” if it is adopted under the World PremierInternational Research Center Initiative.
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
Research Institution (CRIS) was established to promote interdisciplinary research under atrans-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 inthe ‘Future Strategy for the 150th Anniversary of Hokkaido University’. In order to accomplish the objectives,
the Global Institution for Collaborative Research and Education (GI-CoRE) was founded in order to promoteinternational collaborative research and education based on the characteristic strengths and distinctive
features of Hokkaido University. The immediate objective of GI-CoRE is to become a research center of
excellence that acts as a hub for world-class researchers. The ultimate objective of GI-CoRE is to reformand globalize Hokkaido University by the end of the third medium-term as specified by the Japanese
Ministry of Education, Culture, Sports, Science and Technology (MEXT). For that purpose, Hokkaido
University has developed the proposal for the World Premier International Research Center Initiative“Institute for Chemical Reaction Design and Discovery (ICReDD)” as a flagship initiative to substantially
improve the research performance of Hokkaido University in collaboration with already established
GI-CoRE projects and to provide maximum research support to achieve its near-future vision. The ICReDD
will be incorporated into the CRIS framework and thus be able to make full use of already establishedinfrastructure and resources to promote the proposed WPI.
Following the approval of the ICReDD, Hokkaido University will revise its third mid-term goals and plansin order to clarify its commitment to the WPI. Hokkaido University will use the momentum of the ICReDD asa driving force to transform the entire university into an internationally outstanding center for research andeducation that contributes to the resolution of pressing global issues.

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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 andcarried 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’sorganization and operation and provide a concrete plan and schedule.
Hokkaido University will establish the ICReDD within the CRIS framework and establish close
collaborations with the Information Science GI-CoRE and the Soft Matter GI-CoRE to provide maximum
support for this international research center. In order to become a world-leading research center andgenerate results that may change the future of humanity, this WPI will advance the research
implementation and involve further research collaborations outside the ICReDD’s core areas(computational, information, and experimental sciences). To manage such a progressive performance of
the ICReDD, CRIS will be reorganized into an institution that pioneers novel interdisciplinary research. The
following measures will be implemented in order to maximize the performance of the ICReDD via therestructuring of already existing organizations within the university in the foreseeable future.
1. Upon launching the proposed program, Hokkaido University would provide physical and financial
resources (research space, utility fees, and the usage of equipment owned by the open facility center)that at least equal the WPI project grant. In order to gradually promote the independence of the
ICReDD and to ensure its permanent establishment as an integral part of Hokkaido University, theuniversity plans to increase the ratio of its own contribution to the ICReDD budget starting from thesixth year.
2. In order to ensure that the ICReDD sustainably continues its research activities independently, theuniversity will provide financial support starting from the sixth year for tenure positions that will beoffered to outstanding WPI researchers. These will be appointed following a rigorous selection process
based on research activities such as high-impact publications and receipt of competitive funds. The
university will also provide the ICReDD with full access to its financial infrastructure, i.e., theopportunity to request budget estimates and to apply for competitive cross-departmental funding.
3. From the sixth year onwards, preparation for establishment of the new “Graduate School of Chemical
Reaction Design and Discovery” will be launched, which will be based on the intellectual resources
obtained from the discoveries of the ICReDD; the university will begin the reorganization andintegration of existing graduate school(s) in cooperation with WPI-related departments.
4. The university will support the formation of consortia that involve companies and research institutions
that collaborate with the ICReDD in order to promote industrial collaborations and establish a system toattract independent funding for the ICReDD.
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.

3)

Provide sufficient support for carrying out the center’s operation and research activities,
including necessary personnel, financial, and system support.
The university will provide physical and financial support that is at least equal to that of the WPI grant
via the following measures.
1. In October 2017, the university established a WPI task force that is staffed by full-time clerical
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Institute for Chemical Reaction Design and Discovery (ICReDD)World Premier International Research Center Initiative (WPI)
employees and two university research administrators (URAs). Provided the success of this application,
the university will successively increase the number of office management personnel and transform the
management office into the WPI administration office. In order to guarantee smooth program
management, and given the international orientation of the ICReDD, the university will hire full-timeclerical employees who are fluent in English for the ICReDD.
2. The university has already provided research funds (10 million yen) and research space (120 m2) to thedesignated director of the ICReDD in order to initiate interdisciplinary integrated research. After thelaunch of the ICReDD, the university will initially provide further space (1,000 m2) at the CRIS, which
will be expanded progressively.
3. To reduce the educational and administrative burden on the departments of each PI, the university willtake measures to provide labor costs (~50 million yen per year) for the corresponding departments as aform of compensation. The university has also established a “specially appointed professor(re-employment of retired instructors) system” to ease the educational strain on researchers who
participate in larger projects. Furthermore, the university will also revise related provisions as and whennecessary, e.g. the employment of researchers taking advantage of various financial resources.
4. When researchers at the ICReDD use shared university equipment, the university will pay any usage
fees and provide a suitable research environment so that researchers can start their research
immediately after their arrival.
4)

Provide necessary support to achieve the independence of the center and sustain its researchat a top world level after the WPI grant period ends.
After the end of the supporting program, the ICReDD will continue to operate as an independent
research department and implement the results obtained from this initiative to promote the sustainable
development of human resources engaged in CReDD. Furthermore, industrial collaborations will beestablished and promoted to practically implement the results obtained from the ICReDD. To achieve thisgoal, the following steps will be taken.
1. From the 5th year, the university will provide the ICReDD with the opportunity to request budget
estimates, which will allow the IRCD to establish an independent financial base.
2. After the end of the grant period, outstanding researchers at the ICReDD will be appointed following acompetitive selection process and offered tenured faculty positions in order to ensure the continuationof internationally leading education and research at Hokkaido University.
3. To promote research collaborations and to establish a system that attracts independent funding for the
ICReDD, the university will support the establishment of research consortia between the ICReDD andcorporations that are engaged in CReDD.

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.
Even though the ICReDD will eventually become a permanent part of CRIS, the university will initially
implement exceptional rules until the ICReDD becomes an independent institute in order to provide thedirector of the ICReDD with all decision-making rights regarding important matters of institutemanagement such as recruitment and budgetary discretion. To support the director in the decision-making
process, the university will set up a management committee that includes vice directors, administrative
directors, and URAs.
Furthermore, the university will establish discretionary funds (at least 10 million yen per year) that canbe used freely by the director of the ICReDD.

6)

Provide support to the center director by coordinating with other departments regarding the
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assigning 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 will 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 will be led by thepresident and the vice president in charge.
1. To reduce the educational and administrative burden on the departments of each PI, the university willtake measures to cover occurring labor expenses for the corresponding departments as a form ofcompensation. Additionally, a “specially appointed professor (re-employment of retired instructors)
system” has been established.
2. The university will revise and adapt existing systems to provide access to a variety of financial resourcesin order to employ permanent researchers that will support the ICReDD permanently.
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).
In order to ensure a continuous circulation of internationally leading researchers in this ICReDD, itsorganizational structure will be based on flexible management in order to prioritize research activities. The
necessary system reform initiatives will be executed via the ICReDD steering committee; the director, thevice director, the administrative director, and the URAs who work at ICReDD under the supervision of vicepresident.
1. The ICReDD will capitalize on the soft infrastructure that has already been established by previous
GI-CoRE activities, e.g. a framework for collaboration among departments and foreign institutions,expertise for global cooperation with companies, approaches to develop new educational programs,
and livelihood support services for international researchers and their families.
2. Initially, the ICReDD will operate a joint management system, i.e., the designated director leads thedecision-making process, supported by the vice director, who has a different research background andextensive experience in organizational management, which should help to establish a top-down
decision-making system for the management of an interdisciplinary research center in themedium-to-long term.
3. The ICReDD will introduce a system to evaluate the progress of performance led by the director of the
ICReDD. This system will consist of a self-assessment process that is centered on indicators related toresearch output as well as flexible management of the institutional budget.
4. The president of Hokkaido University will transfer full authority to the director of the ICReDD regarding
decisive actions that include the reorganization of the personnel structure should the collaborative andinstitutional progress require such action.
5. The university will preferentially hire administrative staff for the ICReDD that is fluent in English in orderto promote the use of English in the office environment.

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. Initially, the university will provide 1000 m2 of space in the CRIS, which will be renovated prior to use.
This research space will be expanded progressively during the period of the WPI.
2. The university will provide the fees requiring to analyze synthesized samples in the context of the
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ICReDD, as well as the usage fees for the open facility system, which provides access to cutting-edge
equipment such as the world’s only isotope imaging microscopy system and high-resolution NMR
spectrometers that are managed by the university.
3. The university will set up a common space (Inter-Science Café), 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 will be 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 will provide unreserved support for the implementation of the plans of the ICReDD
by integrating its goals and plan into that of the third 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 promote advanced integrated operations between the ICReDD and the university, the URAs
will be granted the status of deputy administrative directors, which should facilitate communication withthe president and the vice president in charge.
2. In addition to providing access to the CRIS infrastructure, the university will support the ICReDD byproviding access to resources of other relevant organizations, such as the Institute for International
Collaboration and the Institute for the Promotion of Collaborations with Regional Businesses.
3. The university will help to realize the objectives of the ICReDD by collaborating with projects thatconcern university reforms and making the most of its results. This includes seminars to promote theacquisition of competitive funding for early career researchers by the MEXT Program for Promoting theEnhancement of Research Universities (started in FY 2013) and collaborations regarding public relations
with the Global Relations Office, which was established through the MEXT Top Global University Project(started in FY 2014).

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’s evaluation committee will assess the performance of the ICReDD and reapply
successful systems and approaches, such as research and education systems, e.g. the “MANABIYA” system
to other departments of the university. Especially, the research results obtained in the ICReDD will betransformed into educational activities via collaborations with closely related divisions in the university inorder to train scientific leaders who may contribute to solving important global issues. On the basis of
educational resources obtained from ICReDD activities such as the MANABIYA system, this initiative strives
to reform and generate a new interdisciplinary graduate school that will integrate basic science, drug
discovery, and medicinal technology, as well as materials and energy science.
Thus, the ICReDD should become the impulse and driving force for the restructuring of Hokkaido
University into a truly international world-class center for research and education.
11) (For host institutions that already have an existing WPI center) Fully support and sustain theexisting center and advance its development as a top world-level research institute while
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 theinstitution and thus applied them to its own reform.
Not applicable.

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Institute for Chemical Reaction Design and Discovery (ICReDD)Appendix 5World Premier International Research Center Initiative (WPI)
FY2018 the Second Screening Proposal
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 2018.
・For investigators who cannot participate in the center project from its beginning, indicate the time that their participation will start in the “Notes” column.
・If there are changes from the PI list in the first screening application documents, describe the points changed and reasons in the “Notes” column.
・Include principal investigators affiliated with satellite institutions. Give the name of their satellite institutions in the “Notes” column.
・Fill in the achievements of each PI in the “Biographical Sketch of Principal Investigator."

Name

Age

Current affiliation(Department/ School/Institution)・Title

Department of Chemistry, Faculty of Science, Hokkaido

Specialization

Effort *(%)

Computational
Chemistry

80% Director

Organometallic
Chemistry80%

1 Satoshi Maeda*

38 University・Professor

2 Hajime Ito*

50 Hokkaido University・Professor

3 Hiroki Arimura*

52 Technology, Graduate School of Information Science and Computer Science
Technology, Hokkaido University・Professor

4 Jian Ping Gong*

56 Faculty of Advanced Life Science, Hokkaido University・Distinguished Professor

Soft Matter, Polymer
Science,

Division of Applied Chemistry, Faculty of Engineering,

5 Yasuchika Hasegawa*

49 Hokkaido University・Professor

6 Yasuhide Inokuma

36 Hokkaido University・Associate Professor

80%

7 Tamiki Komatsuzaki*

53 Director/ Research Institute for Electronic Science,
Hokkaido University・Professor

Coordination
Chemistry,
Photochemistry
Structural Organic
Chemistry,
Coordination
Polymers
Molecular Data
Science, Information
Theory8 Benjamin List*

50 and Director

Organic chemistry,
Organocatalysis

20%

9 Michael Rubinstein*

Departments of Mechanical Engineering & Materials
Theoretical Polymer
61 Science, Biomedical Engineering, Chemistry and Physics,
Science, Soft Matter
Duke University・Professor

20%

10 Masaya Sawamura*

56 University・Distinguished Professor

11 Tetsuya Taketsugu*

53 University・Professor

12 Ichigaku Takigawa

Division of Computer Science and Information
Machine Learning,
41 Technology, Graduate School of Information Science and Data Mining andTechnology, Hokkaido University・Associate Professor
Bio/Cheminformatics

13 Shinya Tanaka*

53 Hokkaido University・Professor

14 Alexandre Varnek*

62

Division of Applied Chemistry, Faculty of Engineering,

Notes

Vicedirector

Division of Computer Science and Information

Department of Advanced Transdisciplinary Science,

Division of Applied Chemistry, Faculty of Engineering,Research Center of Mathematics for Social Creativity・

The Max-Planck-Institut für Kohlenforschung・Professor

Department of Chemistry, Faculty of Science, Hokkaido

Department of Chemistry, Faculty of Science, Hokkaido

80%

80%

80%

80%

Organometallic
Chemistry,
Asymmetric Catalysis

80%

Ab Initio Reaction
Dynamics

80%

80%

Department of Cancer Pathology, Faculty of Medicine,
Pathology

80%

Cheminfomatics

20%

Faculty of Chemistry, University of Strasbourg・Professor* Percentage of time that the principal investigator will devote to working for the center vis-à-vis his/her total working hours. (Activities carried out using competitive
funding can be included as effort as long as they correspond to the purpose of the WPI center and are conducted for the center.)

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Institute for Chemical Reaction Design and Discovery (ICRD)