Muraoka Lab

Computer-aided materials synthesis

材料合成

Materials synthesis

試行錯誤

Trial-and-error

計算機科学

Computation

データサイエンス

Data science

Experience

経歴

准教授

東京大学大学院工学系研究科総合研究機構 / 化学システム工学専攻

April 2026 – Present

材料情報領域

助教東京大学卓越研究員

東京大学大学院工学系研究科化学システム工学専攻中山研究室

April 2021 – March 2026

理論計算とデータ科学を駆使した材料の統合的な研究

日本学術振興会海外特別研究員

カリフォルニア大学バークレー校

April 2019 – March 2021

あらゆる材料を網羅するオンラインデータベース、Materials projectの開発。

日本学術振興会特別研究員 (DC1)

東京大学大学院工学系研究科化学システム工学専攻大久保・脇原研究室

April 2016 – March 2019

コンピュータ支援によるゼオライト合成

プラクティススクール・インターンシップ

三菱ケミカル株式会社

April 2016 – August 2016

インターンシップ

経済産業省

August 2012 – August 2012

Team leader in BIOMOD 2012

東京大学新領域創成科学研究科上田研究室

April 2012 – September 2012 Wyss institute, Harvard

BIOMOD is an annual biomolecular design competition for students held by Wyss institute.
Led a team with the support by Ueda Lab in the University of Tokyo.
Focused on a DNA-kinesin nano-robot that transports cargo in response to external signals.
Won Gold prize and MOLBOT award.

学生インターンシップ

Lindoc Inc.

November 2011 – November 2012

Participated the development of an iPad application for reading e-books.

Undergraduate Research Opportunity Program

東京大学生産技術研究所大島研究室

April 2011 – August 2011

Worked on computer-aided visualization of fluid dynamics simulation on brain aneurysm.

Publications

論文

Universal graph-based identifiers of chemical structures for linking large material databases

Research Square (preprint), 2026.

K. Muraoka, T. Tanimoto, T. Munekata, A. Nakayama

Benchmarking Universal Interatomic Potentials on Zeolite

The Journal of Physical Chemistry C, 2026.

S. Ito, K. Muraoka+, A. Nakayama+

Controlling Aluminum Siting in Low-Silica Zeolite Frameworks: A Post-Synthetic Approach Exemplified by MAZ-type Topology

Chemistry of Materials, 2026.

Y. Yoshida, K. Yamashita, K. Muraoka, M. Hasumi, R. Osuga, Y. Yanaba, K. Nakajima, A. Nakayama, T. Wakihara, T. Okubo, K. Iyoki

Unveiling the Structural Factors Governing the Diffusion of Ethene in Small-Pore Zeolites through Machine Learning

The Journal of Physical Chemistry Letters, 2025 (accepted).

J. Ping, K. Muraoka+, Z. Liu+, A. Nakayama+

Drawing Boundaries between Feasible and Unfeasible Zeolite Intergrowths using High-Throughput Computational Screening with Synthesis Validation

Nature Materials, 2025.

K. Oishi, K. Muraoka+, S. Toyama, T. Iwata, T. Seki, N. Shibata, K. Iyoki, T. Wakihara, T. Okubo, A. Nakayama+

Focused Thermal Energy at Atomic Microwave Antenna Sites for Eco-catalysis

Science Advances, 2025.

R. Ishibashi, F. Kishimoto, T. Yoshioka, H. Yamada, K. Muraoka, T. Ina, H. Taniguchi, A. Nakayama, T. Wakihara, K. Takanabe

Reaction Mechanism of Silylation of C−O Bonds in Alkyl Ethers over Supported Gold Catalysts: Experimental and Theoretical Investigations

Physical Chemistry Chemical Physics, 2025.

Y. Tsunesada, T. Ikeda, K. Muraoka, M. Doi, H. Miura, T. Shishido, A. Nakayama

Enabling Reliable Data-Driven Tafel Analysis

ChemRxiv, 2025.

K. Muraoka+, K. Sakaushi, A. Nakayama+

Knowledge-Informed Molecular Design for Zeolite Synthesis Using General-Purpose Pretrained Large Language Models Towards Human-Machine Collaboration

Chemistry of Materials, 2025.

S. Ito, K. Muraoka+, A. Nakayama+

Computational Insight into Selective Hydrogenolysis over Monomeric MoOx-Modified Rh Catalysts in the Aqueous Phase

The Journal of Physical Chemistry C, 2025.

K. Takei, T. Ikeda, K. Muraoka, Y. Nakagawa, K. Tomishige, A. Nakayama

DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

Journal of Chemical Theory and Computation, 2025.

Jinzhe Zeng, Duo Zhang, Anyang Peng, Xiangyu Zhang, Sensen He, Yan Wang, Xinzijian Liu, Hangrui Bi, Yifan Li, Chun Cai, Chengqian Zhang, Yiming Du, Jia-Xin Zhu, Pinghui Mo, Zhengtao Huang, Qiyu Zeng, Shaochen Shi, Xuejian Qin, Zhaoxi Yu, Chenxing Luo, Ye Ding, Yun-Pei Liu, Ruosong Shi, Zhenyu Wang, Sigbjørn Løland Bore, Junhan Chang, Zhe Deng, Zhaohan Ding, Siyuan Han, Wanrun Jiang, Guolin Ke, Zhaoqing Liu, Denghui Lu, Koki Muraoka, Hananeh Oliaei, Anurag Kumar Singh, Haohui Que, Weihong Xu, Zhangmancang Xu, Yong-Bin Zhuang, Jiayu Dai, Timothy J. Giese, Weile Jia, Ben Xu, Darrin M. York, Linfeng Zhang, Han Wang

プレプリント PDF DOI

Organic-Free Synthesis of High-Silica Zeolite Y with Aluminophosphate as the Aluminum Carrier

Angewandte Chemie International Edition, 2025.

Q. Zhao, J. Ling, J. Wang, Y. Gao, H. Liu, Z. Zhang, J. Jiang, A. Nakayama, J. Li+, K. Muraoka+, P. Wu+, L. Xu+

Lattice oxygen insertion mechanism in CeO2 catalyzed reactions in water: nitrile hydration reaction

Chemical Science, 2024.

T. Endo, T. Ikeda, K. Muraoka, Y. Kita, M. Tamura, A. Nakayama

Stress-Induced Martensitic Transformation in Na3YCl6

Journal of the American Chemical Society, 2024.

A. Miura+, K. Muraoka+ (1st author, corresponding author), K. Maki, S. Kawaguchi, K. Hikima, H. Muto, A. Matsuda, I. Yamane, T. Shimada, H. Ito, Y. Mizuguchi, C. Moriyoshi, H. Nakajima, S. Mori, H. Oike, A. Nakayama, W. Sun, N.C. Rosero-Navarro, K. Tadanaga

Spontaneous-Spin-Polarized 2D π-d Conjugated Frameworks towards Enhanced Oxygen Evolution Kinetics

Small, 2024.

W.S. Lee, H. Maeda, Y.-T. Kuo, K. Muraoka, N. Fukui, K. Takada, S. Sasaki, H. Masunaga, A. Nakayama, H.-K. Tian, H. Nishihara, K. Sakaushi

On-the-Fly Kinetic Monte Carlo Simulations with Neural Network Potentials for Surface Diffusion and Reaction

The Journal of Chemical Physics, 2024.

T. Yokaichiya, T. Ikeda, K. Muraoka, A. Nakayama

High-pressure phase and pressure-induced phase transition of Ag3YCl6

CrystEngComm, 2024.

K. Maki, K. Muraoka, S. Kawaguchi, T. Tanimoto, A. Nakayama, S. Yokokura, T. Shimada, K. Tadanaga, A. Miura

Synthesis and Structural Analysis of High-Silica ERI Zeolite with Spatially-Biased Al Distribution as a Promising NH3-SCR Catalyst

Advanced Science, 2024.

J. Zhu, K. Muraoka+, T. Ohnishi, Y. Yanaba, M. Ogura, A. Nakayama, T. Wakihara+, Z. Liu+, T. Okubo

Direct microwave energy input on a single cation for outstanding selective catalysis

Science Advances, 2023.

F. Kishimoto, T. Yoshioka, R. Ishibashi, H. Yamada, K. Muraoka, H. Taniguchi, T. Wakihara, K. Takanabe

DeePMD-kit v2: A software package for Deep Potential models

The Journal of Chemical Physics, 2023.

J. Zeng, D. Zhang, D. Lu, P. Mo, Z. Li, Y. Chen, M. Rynik, L. Huang, Z. Li, S. Shi, Y. Wang, H. Ye, P. Tuo, J. Yang, Y. Ding, Y. Li, D. Tisi, Q. Zeng, H. Bao, Y. Xia, J. Huang, K. Muraoka, Y. Wang, J. Chang, F. Yuan, S.L. Bore, C. Cai, Y. Lin, B. Wang, J. Xu, J.-X. Zhu, C. Luo, Y. Zhang, R.E.A. Goodall, W. Liang, A.K. Singh, S. Yao, J. Zhang, R. Wentzcovitch, J. Han, J. Liu, W. Jia, D.M. York, W. E, R. Car, L. Zhang, H. Wang

Analysis of Al Site-Directing Ability of Organic Structure-Directing Agents in FER and CHA Zeolites: A Computational Exploration of Energetic Preferences

Chemical Communications, 2023.

K. Oishi, K. Muraoka+, A. Nakayama+

Density Functional Theory Study of Deoxydehydration Reaction by TiO2-Supported Monomeric and Dimeric Molybdenum Oxide Catalysts

The Journal of Physical Chemistry C, 2022.

D. Asada, T. Ikeda, K. Muraoka, Y. Nakagawa, K. Tomishige, A. Nakayama

Materials informatics-guided superior electrocatalyst: A case of pyrolysis-free single-atom coordinated with N-graphene nanomesh

Nano Energy, 2022.

W. Xia, Z. Hou, J. Tang, J. Li, W. Chaikittisilp, Y. Kim, K. Muraoka, H. Zhang, J. He, B. Han, Y. Yamauchi

Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization

Chemical Science, 2020.

K. Muraoka, W. Chaikittisilp, T. Okubo

Linking synthesis and structure descriptors from a large collection of synthetic records of zeolite materials

Nature Communications, 2019.

K. Muraoka, Y. Sada, D. Miyazaki, W. Chaikittisilp, T. Okubo

Bridging the Gap between Structurally Distinct 2D Lamellar Zeolitic Precursors through a 3D Germanosilicate Intermediate

Angewandte Chemie International Edition, 2019.

L. Xu, M.K. Choudhary, K. Muraoka, W. Chaikittisilp, T. Wakihara, J.D. Rimer, T. Okubo

Crucial Factors on Seed-Directed Synthesis of CON-type Aluminoborosilicate Zeolites using Tetraethylammonium

Crystal Growth & Design, 2019.

S. Sogukkanli, K. Muraoka, K. Iyoki, S.P. Elangovan, Y. Yanaba, W. Chaikittisilp, T. Wakihara, T. Okubo

Tracking Rearrangement of Atomic Configurations During the Conversion from FAU Zeolite to CHA Zeolite

Chemical Science, 2019.

K. Muraoka, Y. Sada, A. Shimojima, W. Chaikittisilp, T. Okubo

実験化学, 計算機化学, データサイエンスの融合による設計的ゼオライト合成

ゼオライト, 2019.

村岡恒輝, W. Chaikittisilp, 大久保達也

Crystallization of a Novel Germanosilicate ECNU-16 Provides Insights into the Space-Filling Effect on Zeolite Crystal Symmetry

Chemistry – A European Journal, 2018.

L. Xu, L. Zhang, J. Li, K. Muraoka, F. Peng, H. Xu, C. Lin, Z. Gao, J.-G. Jiang, W. Chaikittisilp, J. Sun, T. Okubo, P. Wu

Resolving the Framework Position Organic Structure-Directing Agents in Hierarchical Zeolites via Polarized Stimulated Raman Scattering

The Journal of Physical Chemistry Letters, 2018.

G. Fleury, J. Steele, I. Gerber, F. Jolibois, P. Puech, K. Muraoka, S.H. Keoh, W. Chaikittisilp, T. Okubo, M. Roeffaers

Directing Aluminum Atoms into Energetically Favorable Tetrahedral Sites in a Zeolite Framework by Using Organic Structure‐Directing Agents

Angewandte Chemie International Edition, 2018.

K. Muraoka, Y. Yanaba, T. Yoshikawa, W. Chaikittisilp, T. Okubo

Organic‐Free Synthesis of a Highly Siliceous Faujasite Zeolite with Spatially Biased Q4(nAl) Si Speciation

Angewandte Chemie International Edition, 2017.

M.D. Oleksiak+, K. Muraoka+, M.‐F. Hsieh, M.T. Conato, A. Shimojima, T. Okubo, W. Chaikittisilp, J.D. Rimer

Factors Governing the Formation of Hierarchically and Sequentially Intergrown MFI Zeolites by Using Simple Diquaternary Ammonium Structure-Directing Agents

Chemistry of Materials, 2016.

S.H. Keoh, W. Chaikittisilp, K. Muraoka, R.R. Mukti, A. Shimojima, P. Kumar, M. Tsapatsis, T. Okubo

Energy Analysis of Aluminosilicate Zeolites with Comprehensive Ranges of Framework Topologies, Chemical Compositions, and Aluminum Distributions

Journal of the American Chemical Society, 2016.

K. Muraoka, W. Chaikittisilp, T. Okubo

Organic structure-directing agent-free synthesis of NES-type zeolites using EU-1 seed crystals

Microporous and Mesoporous Materials, 2015.

K. Iyoki, M. Takase, K. Itabashi, K. Muraoka, W. Chaikittisilp, T. Okubo

Highly nanoporous silicas with pore apertures near the boundary between micro- and mesopores through an orthogonal self-assembly approach

Chemical Communications, 2015.

K. Muraoka, W. Chaikittisilp, Y. Yanaba, T. Yoshikawa, T. Okubo

Mesoporous Architectures with Highly Crystallized Frameworks

Journal of Materials Chemistry A, 2014.

W. Chaikittisilp, K. Muraoka, Q. Ji, K. Ariga, Y. Yamauchi

科学コミュニケーションにおけるブラックボックスの分析と応用

科学技術コミュニケーション, 2011.

村岡恒輝, 山邉昭則

Artworks

Chemical Science 2019

Angewandte Chemie 2018

Angewandte Chemie 2017

Presentations

学会発表

第41回ゼオライト研究発表会

2025-11-27 9:00 AM 富山国際会議場

大石宏太, 村岡恒輝, 遠山慧子, 岩田健史, 関岳人, 柴田直哉, 伊與木健太, 脇原徹, 大久保達也, 中山哲

第41回ゼオライト研究発表会

2025-11-27 9:00 AM 富山国際会議場

村岡恒輝

MQM2025

2025-05-08 1:00 PM Kyoto

Taku Tanimoto, Koki Muraoka, Tsubasa Munekata, Akira Nakayama

化学工学会第90年会

2025-03-13 12:00 AM 東京理科大学葛飾キャンパス, 東京都, 日本

大石宏太, 村岡恒輝, 伊與木健太, 脇原徹, 大久保達也, 中山哲

ZMPC2024

2024-07-22 12:00 AM Congrès Convention Center, Umeda, Osaka, Japan

Kota Oishi, Koki Muraoka, Akira Nakayama

ZMPC2024

2024-07-22 12:00 AM Congrès Convention Center, Umeda, Osaka, Japan

Shusuke Ito, Koki Muraoka, Akira Nakayama

日本化学会　第104回春季年会

2024-03-22 1:00 PM 千葉

伊東周昌, 村岡恒輝, 中山哲

化学工学会第54回秋季大会

2023-09-11 1:40 PM 福岡大学七隈キャンパス

大石宏太, 村岡恒輝, 中山哲

Gordon Research Conference Nanoporous Materials and Their Applications

2023-08-07 12:00 AM Proctor Academy, NH, USA

大石宏太, 村岡恒輝, 中山哲

第38回ゼオライト研究発表会

2022-12-01 12:00 AM あわぎんホール, 徳島市, 日本

大石宏太, 村岡恒輝, 中山哲

日本セラミックス協会東北北海道支部研究発表会

2022-11-10 1:45 PM 山形

牧紘太郎, 村岡恒輝, 河口沙織, 山根伊知郞, 島田敏宏, 井藤浩明, 中平夕貴, 森吉千佳子, 水口佳一, Nataly Carolina Rosero-Navarro, 三浦章, 忠永清治

化学工学会第53回秋季大会

2022-09-16 4:20 PM 長野

村岡恒輝, 宗形翼, 中山哲

化学工学会第53回秋季大会

2022-09-16 3:35 PM 長野

大石宏太, 村岡恒輝, 中山哲

第37回ゼオライト研究発表会

2021-12-02 1:00 PM オンライン

村岡恒輝, W. Chaikittisilp, 大久保達也

第36回ゼオライト研究発表会

2020-12-15 2:50 PM 富山 (オンライン)

佐田侑樹, 村岡恒輝, 下嶋敦, W. Chaikittisilp, 佐野庸治, 脇原徹, 大久保達也

第35回ゼオライト研究発表会

2019-12-15 2:50 PM 東京

佐田侑樹, 村岡恒輝, 下嶋敦, W. Chaikittisilp, 大久保達也

International Symposium on Porous Materials 2019

2019-11-19 2:50 PM Tokyo

K. Muraoka, Y. Sada, D. Miyazaki, W. Chaikittisilp, T. Okubo

The 19th International Zeolite Conference

2019-07-07 9:45 AM Australia

H. Yamada, Y. Onodera, T. Umeda, K. Muraoka, K. Ohara, K. Ikeda, T. Otomo, M. Shimomura, A. Endo, T. Okubo, Z. Liu, T. Wakihara

The 19th International Zeolite Conference

2019-07-07 9:45 AM Australia

Y. Sada, K. Muraoka, A. Shimojima, T. Okubo

日本セラミックス協会 2019年年会

2019-03-26 9:45 AM 東京

山田大貴, 小野寺陽平, 梅田匡, 村岡恒輝, Chokkalingam Anand, 尾原幸治, 池田一貴, 大友季哉, Liu Zhendong, 大久保達也, 脇原徹

第34回ゼオライト研究発表会

2018-11-30 2:50 PM 北海道

L. Xu, L. Zhang, J. Li, K. Muraoka, F. Peng, H. Xu, C. Lin, Z. Gao, J.-G. Jiang, W. Chaikittisilp, J. Sun, T. Wakihara, T. Okubo, P. Wu

第34回ゼオライト研究発表会

若手優秀講演賞

2018-11-29 3:30 PM 北海道

村岡恒輝, W. Chaikittisilp, 大久保達也

第34回ゼオライト研究発表会

2018-11-29 2:50 PM 北海道

佐田侑樹, 村岡恒輝, W. Chaikittisilp, 大久保達也

ZMPC 2018 – International Symposium on Zeolites and Microporous Crystals

2018-08-08 4:30 PM Yokohama, Japan

K. Muraoka, W. Chaikittisilp, T. Okubo

ZMPC 2018 – International Symposium on Zeolites and Microporous Crystals

2018-08-08 4:30 PM Yokohama, Japan

L. Xu, L. Zhang, J. Li, K. Muraoka, F. Peng, H. Xu, C. Lin, Z. Gao, J.-G. Jiang, W. Chaikittisilp, J. Sun, T. Wakihara, T. Okubo, P. Wu

第33回ゼオライト研究発表会

2017-11-30 1:20 PM 岐阜

W. Chaikittisilp, K. Muraoka, M.D. Oleksiak*, M.‐F. Hsieh, M.T. Conato, A. Shimojima, T. Okubo, J.D. Rimer

The 2017 AIChE annual meeting

2017-10-30 9:54 AM Minneapolis, MN

W. Chaikittisilp, K. Muraoka, S.H. Keoh, T. Okubo

The 2017 AIChE annual meeting

2017-10-29 5:15 PM Minneapolis, MN

K. Muraoka, W. Chaikittisilp, T. Okubo

化学工学会第49回秋季大会

2017-09-22 11:40 AM 名古屋

村岡恒輝, W. Chaikittisilp, 大久保達也

Gordon Research Conference / Gordon Research Seminar – Nanoporous Materials and Their Applications

2017-08-11 12:35 PM Andover, NH

K. Muraoka, W. Chaikittisilp, T. Okubo

化学工学会東京大会

2017-08-10 2:00 PM 東京

W. Chaikittisilp, 村岡恒輝, 大久保達也

電子情報通信学会技術研究報告

2017-02-18 岡山

村岡恒輝, 山内雄太, 野中尚暉, 早矢仕晃章, 今泉允聡, 金善右, 松並研作, Hee-Woon Lee, 鎗目雅

第32回ゼオライト研究発表会

2016-12-01 12:00 PM 東京

村岡恒輝, W. Chaikittisilp, 大久保達也

The 2016 AIChE annual meeting

2016-11-17 10:10 AM San Fransisco, CA

K. Muraoka, W. Chaikittisilp, T. Okubo

The 2016 AIChE annual meeting

2016-11-15 4:45 PM San Fransisco, CA

K. Muraoka, W. Chaikittisilp, T. Okubo

電子情報通信学会ソサイエティ大会

2016-09-20 1:15 PM 北海道

山内雄太, 村岡恒輝, 野中尚暉, 早矢仕晃章, 今泉允聡, 金善右, 松並研作, Hee-Woon Lee, 鎗目雅

化学工学会第48回秋季大会

2016-09-08 10:20 AM 徳島

村岡恒輝, W. Chaikittisilp, 大久保達也

3rd Euro-Asia Zeolite Conference

2016-01-24 12:35 PM Bali, Indonesia

W. Chaikittisilp, K. Muraoka, T. Okubo

第31回ゼオライト研究発表会

2015-11-26 9:20 AM 鳥取

村岡恒輝, W. Chaikittisilp, 大久保達也

The 2015 AIChE annual meeting

2015-11-10 9:45 AM Salt Lake City, UT

K. Muraoka, W. Chaikittisilp, T. Okubo

2nd Euro-Asia Zeolite Conference

2015-01-26 6:30 PM Nice, France

W. Chaikittisilp, K. Muraoka, T. Okubo

第30回ゼオライト研究発表会

2014-11-26 11:30 AM 東京

村岡恒輝, W. Chaikittisilp, 大久保達也

The 2014 AIChE annual meeting

2014-11-17 4:22 PM Atlanta, GA

W. Chaikittisilp, K. Muraoka, T. Okubo

38th BZA Annual Meeting

2014-09-09 6:00 PM Chester, United Kingdom

K. Muraoka, W. Chaikittisilp, T. Okubo

6th International FEZA Conference

2014-09-09 6:00 PM Leipzig, Germany

K. Muraoka, W. Chaikittisilp, T. Okubo