1. A Semi-automated Material Exploration Scheme to Predict the Solubilities of Tetraphenylporphyrin Derivatives
    R. Shirasawa, I. Takemura, S. Hattori, Y. Nagata
    Commun. Chem. 2022, 158.
    DOI: 10.1038/s42004-022-00770-9

  2. Real-time Chirality Transfer Monitoring from Statistically Random to Discrete Homochiral Nanotubes
    S. Fa, T. Shi, S. Akama, K. Adachi, K. Wada, S. Tanaka, N. Oyama, K. Kato, S. Ohtani, Y. Nagata, S. Akine, T. Ogoshi
    Nat. Commun. 2022, 7378.
    DOI: 10.1038/s41467-022-34827-z

  3. Discrete Chiral Organic Nanotubes by Stacking Pillar[5]Arenes Using Covalent Linkages
    T. Shi, S, Fa, Y. Nagata, K. Wada, S. Ohtani, K. Kato, T. Ogoshi
    Cell Rep. Physical Science 2022, 3, 101173.
    DOI: 10.1016/j.xcrp.2022.101173

  4. Sparse Regularized Optimal Transport with Deformed q-Entropy
    H. Bao, S. Sakaue
    Entropy 2022, 24, 1634.
    DOI: 10.3390/e24111634

  5. Making Individually Fair Predictions with Causal Pathways
    Y. Chikahara, S. Sakaue, A. Fujino, H. Kashima
    Data Min Knowl Discov. 2022
    DOI: 10.1007/s10618-022-00885-6

  6. Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox Catalyzed Radical Reaction
    Y. Harabuchi, H. Hayashi, H. Takano, T. Mita, S. Maeda
    Angew. Chem. Int. Ed. 2022, in press.
    DOI: 10.1002/anie.202211936

  7. Prediction of High-Yielding Single-Step or Cascade Pericyclic Reactions for the Synthesis of Complex Synthetic Targets
    T. Mita, H. Takano, H. Hayashi, W. Kanna, Y. Harabuchi, K. N. Houk, S. Maeda
    J. Am. Chem. Soc. 2022, 144, 22985-23000.
    DOI: 10.1021/jacs.2c09830

  8. Improved Generalization Bound and Learning of Sparsity Patterns for Data-Driven Low-Rank Approximation
    S. Sakaue, T. Oki
    arXiv. 2022, 2209.08281
    DOI: 10.48550/arXiv.2209.08281

  9. A Theory-driven Synthesis of Symmetric and Unsymmetric 1,2-Bis(diphenylphosphino)ethane Analogues via Radical Difunctionalization of Ethylene
    H. Takano, H. Katsuyama, H. Hayashi, W. Kanna, Y. Harabuchi, S. Maeda, T. Mita
    Nat. Commun. 2022, 13, 7034.
    DOI: 10.1038/s41467-022-34546-5

  10. An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: A case study on electron self-exchange reactions of transition metal complexes
    A. Mutsuji, K. Saita, S. Maeda
    ChemRxiv, 2022
    DOI: 10.26434/chemrxiv-2022-d4tcl

  11. Multistructural microiteration combined with QM/MM-ONIOM electrostatic embedding
    K. Suzuki, S. Maeda
    Phys. Chem. Chem. Phys. 2022, 24, 16762-16773.
    DOI: 10.1039/d2cp02270b

  12. Algorithmic Bayesian Persuasion with Combinatorial Actions
    K. Fujii, S. Sakaue
    Proceedings of the 36th AAAI Conference on Artificial Intelligence 2022
    DOI: 10.1609/aaai.v36i5.20433

  13. Designing Transformer Oil Immersion Cooling Servers for Machine Learning and First Principle Calculations
    K. Takahashi, I. Miyazato, S. Maeda, L. Takahashi
    PLOS ONE 2022
    DOI: 10.1371/journal.pone.0275189

  14. In Silico Reaction Screening with Difluorocarbene for N-Difluoroalkylative Dearomatization of Pyridines
    H. Hayashi, H. Katsuyama, H. Takano, Y. Harabuchi, S. Maeda, T. Mita
    Nat. Synth. 2022, 1, 804-814.
    DOI: 10.1038/s44160-022-00128-y

  15. Semi-automatic Scheme for Early-stage Material Search: Developing Solvent-solubility Prediction of Tetraphenylporphyrin Derivatives Securing Chemical-space Coverage
    R. Shirasawa, I. Takemura, S.Hattori, Y. Nagata
    ChemRxiv 2022, in press.
    DOI: 10.26434/chemrxiv-2022-05rf1

  16. Lazy and Fast Greedy MAP Inference for Determinantal Point Process
    S. Hemmi, T. Oki, S. Sakaue, K. Fujii, S. Iwata
    arXiv. 2022, 2206.05947
    DOI: 10.48550/arXiv.2206.05947

  17. Enhancement of the mechanical and thermal transport properties of carbon nanotube yarns by boundary structure modulation
    R.Shikata, H. Suzuki, Y. Hayashi, T. Hasegawa, Y. Shigeeda, H. Inoue, W. Yajima, J. Kametaka, M. Maetani, Y. Tanaka, T. Nishikawa, S. Maeda, Y. Hayashi, M. Hada
    Nanotechnology 2022, 33, 235707.
    DOI: 10.1088/1361-6528/ac57d5

  18. Azo-Crosslinked Double-Network Hydrogels Enabling Highly Efficient Mechanoradical Generation
    Z. J. Wang, J. Jiang, Q. Mu, S. Maeda, T. Nakajima, J. P. Gong
    J. Am. Chem. Soc. 2022, 144, 3154-3161.
    DOI: 10.1021/jacs.1c12539

  19. Designing two-dimensional dodecagonal boron nitride
    H. Suzuki, I. Miyazato, T. Hussian, F. Ersan, S. Maeda, K. Takahashi
    CrystEngComm 2022, 24, 471-474.
    DOI: 10.1039/D1CE01354H

  20. Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants
    Y. Sumiya, Y. Harabuchi, Y. Nagata, S. Maeda
    JACS Au 2022, 2, 1181–1188.
    DOI: 10.1021/jacsau.2c00157

  21. Leveraging Algorithmic Search in Quantum Chemical Reaction Path Finding
    Nakao, Y. Harabuchi, S. Maeda, K. Tsuda
    Phys. Chem. Chem. Phys. 2022, 24, 10305-10310.
    DOI: 10.1039/D2CP01079H

  22. Recent Advances in the Catalytic Umpolung Carboxylation of Allylic Alcohol Derivatives with Carbon Dioxide
    Y. You, T. Mita
    Asian J. Org. Chem. 2022, 11, e202200082.
    DOI: 10.1002/ajoc.202200082
    DOI: 10.1002/ajoc.202200149

  23. Nearly Tight Spectral Sparsification of Directed Hypergraphs by a Simple Iterative Sampling Algorithm
    K. Oko, S. Sakaue, S. Tanigawa
    arXiv. 2022, 2204, 02537
    DOI: 10.48550/arXiv.2204.02537

  24. Global Rigidity of Triangulated Manifolds
    J. Cruickshank, B. Jackson, S. Tanigawa
    arXiv. 2022, 2204, 02503
    DOI: 10.48550/arXiv.2204.02503

  25. Virtual Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis
    W. Matsuoka, Y. Harabuchi, S. Maeda
    ACS Catal. 2022, 12, 3752-3766
    DOI: 10.1021/acscatal.2c00267

  26. Globally Rigid Powers of Graphs
    T. Jordan, S. Tanigawa
    J. Comb. Theory, Series B, 2022, 155, 111-140.
    DOI: 10.1016/j.jctb.2022.02.004

  27. Leveraging Algorithmic Search in Quantum Chemical Reaction Path Finding
    Nakao, Y. Harabuchi, S. Maeda, K. Tsuda
    DOI: 10.5281/zenodo.6321866

  28. Kinetic Analysis of a Reaction Path Network Including Ambimodal Transition States: A Case Study of an Intramolecular Diels–Alder Reaction
    T. Ito, S. Maeda, Y. Harabuchi
    J. Chem. Theory Comput. 2022, 18, 1663-1671.
    DOI: 10.1021/acs.jctc.1c01297

  29. Selecting Molecules with Diverse Structures and Properties by Maximizing Submodular Functions of Descriptors Learned with Graph Neural Networks
    T. Nakamura, S. Sakaue, K. Fujii, Y. Harabuchi, S. Maeda, S. Iwata
    Sci. Rep. 2022, 12, 1124.
    DOI: 10.1038/s41598-022-04967-9

  30. Preparative-scale Synthesis of Nonacene
    A. Jančařík, J. Holec, Y. Nagata, M. Šámal, A.Gourdon
    Nat. Commun. 2022, 13, 223
    DOI: 10.1038/s41467-021-27809-0

  31. Electrochemical Dearomative Dicarboxylation of Heterocycles with Highly Negative Reduction Potentials
    Y. You, W. Kanna, H. Takano, H. Hayashi, S. Maeda, T. Mita
    J. Am. Chem. Soc. 2022, 144, 3685-3695
    DOI: 10.1021/jacs.1c13032


  1. Observation of Borane–Olefin Proximity Interaction Governing the Structure and Reactivity of Boron‐Containing Macrocycles
    Y. Murata, K. Matsunagi, J. Kashida, Y. Shoji, C. Özen, S. Maeda, T. Fukushima
    Angew. Chem. Int. Ed. 2021, 60, 14630-14635.
    DOI: 10.1002/anie.202103512

  2. Reactivity Prediction through Quantum Chemical Calculations
    S. Maeda, Y. Harabuchi, T. Hasegawa, K. Suzuki, T. Mita
    AsiaChem. 2021, 2, 56-63.
    DOI: 10.51167/acm00024

  3. On lp-hyperparameter Learning via Bilevel Nonsmooth Optimization
    T. Okuno, A. Takeda, A. Kawana, M. Watanabe
    J. Mach. Learn. Res. 2021, 22

  4. Cyclodextrins with Multiple Pyrenyl Groups: An Approach to Organic Molecules Exhibiting Bright Excimer Circularly Polarized Luminescence
    H. Shigemitsu, K. Kawakami, Y. Nagata, R. Kajiwara, S. Yamada, T. Mori, T. Kida
    Angew. Chem., Int. Ed. 2021, e202114700.
    DOI: 10.1002/anie.202114700

  5. Characterizing the Universal Rigidity of Generic Tensegrities
    R. Oba, S. Tanigawa
    Math. Program. 2021
    DOI: 10.1007/s10107-021-01730-2.

  6. A Dataset of Computational Reaction Barriers for the Claisen Rearrangement: Chemical and Numerical Analysis
    H. Okada, S. Maeda
    Mol. Inform. 2021, 41, 2100216
    DOI: 10.1002/minf.202100216

  7. Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene
    H. Takano, Y. You, H. Hayashi, Y. Harabuchi, S. Maeda, T. Mita
    ACS Omega. 2021, 6, 33846-33854.
    DOI: 10.1021/acsomega.1c05102

  8. Pt(Ⅱ)-Chiral Diene-Catalyzed Enantioselective Formal [4 + 2] Cycloaddition Initiated by C–C Bond Cleavage and Elucidation of a Pt(Ⅱ)/(Ⅳ) cycle by DFT Calculation
    T. Shibata, N. Shiozawa, S. Nishibe, H. Takano, S. Maeda
    Org. Chem. Front. 2021, 8, 6985-6991.
    DOI: 10.1039/D1QO01467F

  9. Differentiable Equilibrium Computation with Decision Diagrams for Stackelberg Models of Combinatorial Congestion Games.
    S. Sakaue, K. Nakamura
    arXiv:2110.01773, 2021.

  10. Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants
    Y. Sumiya, Y. Harabuchi, Y. Nagata, S. Maeda
    ChemRxiv. 2021, in press.
    DOI: 10.33774/chemrxiv-2021-3xfds

  11. A Reaction Route Network for Methanol Decomposition on a Pt(111) Surface
    K. Sugiyama, K. Saita, S. Maeda
    J. Comput. Chem. 2021, 42, 2163-2169.
    DOI: 10.1002/jcc.26746

  12. Carboxylation of a Palladacycle Formed via C(sp3)–H Activation: Theory-Driven Reaction Design
    W. Kanna, Y. Harabuchi, H. Takano, H. Hayashi, S. Maeda, T. Mita
    Chem. Asian J. 2021, 16, 4072-4080.
    DOI: 10.1002/asia.202100989

  13. Alkali Metal Fluorides in Fluorinated Alcohols: Fundamental Properties and Applications to Electrochemical Fluorination
    N. Shida, H. Takenaka, A. Gotou, T. Isogai, A. Yamauchi, Y. Kishikawa, Y. Nagata, I. Tomita, T. Fuchigami, S. Inagi
    J. Org. Chem. 2021, 86, 16128-16133.
    DOI: 10.1021/acs.joc.1c00692

  14. Synthesis and Absorption Properties of Long Acenoacenes
    A. Jancarik, D. Mildner, Y. Nagata, M. Banasiewicz, J. Olas, B. Kozankiewicz, J. Holec, A. Gourdon
    Chem. Eur. J. 2021, 27, 12388-12394.
    DOI: 10.1002/chem.202101577

  15. Mining Hydroformylation in Complex Reaction Network via Graph Theory
    K. Takahashi, S. Maeda
    RSC Adv. 2021, 11, 23235-23240.
    DOI: 10.1039/D1RA03395F

  16. Using Molecular Dynamics Simulations to Prioritize and Understand AI-generated Cell Penetrating Peptides
    D. P. Tran, S. Tada, A. Yumoto, Y. Ito, T. Uzawa, K. Tsuda
    Sci. Rep. 2021, 11, 10630.
    DOI: 10.1038/s41598-021-90245-z

  17. Discovery of Polymer Electret Material via de Novo Molecule Generation and Functional Group Enrichment Analysis
    Y. Zhang, J. Zhang, K. Suzuki, M. Sumita, K. Terayama, J. Li, Z. Mao, K. Tsuda, Y. Suzuki
    Appl. Phys. Lett. 2021, 118, 223904.
    DOI: 10.1063/5.0051902

  18. Exploring Paths of Chemical Transformations in Molecular and Periodic Systems: An Approach Utilizing Force
    S. Maeda, Y. Harabuchi
    Wiley Interdiscip. Rev. Comput. Mol. Sci. 2021, 11, e1538.
    DOI: 10.1002/wcms.1538

  19. Synthesis of Difluoroglycine Derivatives from Amines, Difluorocarbene, and CO2: Computational Design, Scope, and Applications
    H. Hayashi, H. Takano, H. Katsuyama, Y. Harabuchi, S. Maeda, T. Mita
    Chem. Eur. J. 2021, 27, 10040-10047.
    DOI: 10.1002/chem.202100812

  20. 合成化学実験のように反応条件を自在に変えて計算できる日を夢見て!
    美多 剛
    量子化学探索研究所(IQCE), フォーラム, 2021年4月号

  21. Black-Box Optimization for Automated Discovery
    K. Terayama, M. Sumita, R. Tamura. K. Tsuda
    Acc. Chem. Res. 2021, 54, 1334-1346.
    DOI: 10.1021/acs.accounts.0c00713

  22. Maximal Matroids in Weak Order Posets
    B. Jackson, S. Tanigawa
    arXiv:2102:09901, 2021.

  23. Pre-regulation of the Planar Chirality of Pillar[5]arenes for Preparing Discrete Chiral Nanotubes
    S. Fa, K. Adachi, Y. Nagata, K. Egami, K. Kato, T. Ogoshi
    Chem. Sci. 2021, 12, 3483-3488.
    DOI: 10.1039/D1SC00074H

  24. A Large Starphene Comprising Pentacene Branches
    J. Holec, B. Cogliati, J. Lawrence, A.Berdonces-Layunta, P. Herrero, Y. Nagata, M. Banasiewicz, B. Kozankiewicz, M. Corso, D. G de Oteyza, A. Jancarik, A. Gourdon
    Angew. Chem. Int. Ed. 2021, 60, 7752-7758.
    DOI: 10.1002/anie.202016163

  25. Differentiable Greedy Submodular Maximization: Guarantees, Gradient Estimators, and Applications
    S. Sakaue
    arXiv:2005.02578, 2021.

  26. Chemoselective Cleavage of Si–C(sp3) Bonds in Unactivated Tetraalkylsilanes Using Iodine Tris(trifluoroacetate)
    K. Matsuoka, N. Komami, M. Kojima, T. Mita, K. Suzuki, S. Maeda, T. Yoshino, S. Matsunaga
    J. Am. Chem. Soc. 2021, 143, 103-108.
    DOI: 10.1021/jacs.0c11645

  27. Regioselective 1,3-Dipolar Cycloaddition of Nitriles with Nitrile Imines Generated from Tetrazoles
    T. Miura, K. Hagiwara, T. Nakamuro, Y. Nagata, N. Oku, M. Murakami
    Chem. Lett. 2021, 50, 131-135.
    DOI: 10.1246/cl.200634

  28. Silane- and Peroxide-Free Hydrogen Atom Transfer Hydrogenation Using Ascorbic Acid and Cobalt-Photoredox Dual Catalysis
    Y. Kamei, Y. Seino, Y. Yamaguchi, T. Yoshino, S. Maeda, M. Kojima, S. Matsunaga
    Nat. Commun. 2021, 12, 966.
    DOI: 10.1038/s41467-020-20872-z


  1. 計算科学によるα-アミノ酸の合成経路予測と実験科学による具現化
    美多 剛
    機能材料 2020年11月号, Vol.40, No.11

  2. Stereo- and Enantioselective Synthesis of Propionate-Derived Trisubstituted Alkene Motifs
    T. Miura, N. Oku, Y. Shiratori, Y. Nagata, M. Murakami
    Chem. Eur. J. 2020, 27, 3861-3868.
    DOI: 10.1002/chem.202004930

  3. Tight First- and Second-Order Regret Bounds for Adversarial Linear Bandits
    S. Ito, S. Hirahara, T. Soma, Y. Yoshida
    Advances in NeurIPS 33, 2020.

  4. Improved Algorithms for Online Submodular Maximization via First-order Regret Bounds
    N. J. A. Harvey, C. Liaw, T. Soma
    Advances in NeurIPS 33, 2020.

  5. CompRet: a Comprehensive Recommendation Framework for Chemical Synthesis Planning with Algorithmic Enumeration
    R. Shibukawa, S. Ishida, K. Yoshizoe, K. Wasa, K. Takasu, Y. Okuno, K. Terayama, K. Tsuda
    J. Cheminformatics 2020, 12, 52.
    DOI: 10.1186/s13321-020-00452-5

  6. A Theoretical Study on the Alkali Metal Carboxylate-Promoted L-Lactide Polymerization
    C. Ozen, T. Satoh, S. Maeda
    J. Comput. Chem. 2020, 41, 2197-2202.
    DOI: 10.1002/jcc.26386

  7. Generating Ampicillin-Level Antimicrobial Peptides with Activity-Aware Generative Adversarial Networks
    A. Tucs, D. P. Tran, A. Yumoto, Y. Ito, T. Uzawa, K. Tsuda
    ACS Omega 2020, 5, 22847-22851.
    DOI: 10.1021/acsomega.0c02088

  8. Chiral Macrocycles Having C3 Symmetry Resulting from Orientation of Thiophene Rings
    T. Miura, T. Nakamuro, Y. Ishihara, Y. Nagata, M. Murakami
    Angew. Chem. Int. Ed. 2020, 59, 20475-20479.
    DOI: 10.1002/anie.202009781

  9. NMR-TS: De Novo Molecule Identification from NMR Spectra
    J. Zhang, K. Terayama, M. Sumita, K. Yoshizoe, K. Ito, J. Kikuchi, K. Tsuda
    Sci. Tech. Adv. Mater. 2020, 21, 552-561.
    DOI: 10.1080/14686996.2020.1793382

  10. Rigidity of Random Subgraphs and Eigenvalues of Stiffness Matrices
    T. Jordan, S. Tanigawa
    EGRES Technical Report, TR-2020-08, 2020.

  11. Data Integration for Accelerated Materials Design via Preference Learning
    X. Sun, Z. Hou, M. Sumita, S. Ishihara, R. Tamura, K. Tsuda
    New J. Phys. 2020, 22, 055001.
    DOI: 10.1088/1367-2630/ab82b9

  12. Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor–Acceptor Molecules
    N. Aizawa, Y. Harabuchi, S. Maeda, Y.-J. Pu
    Nat. Commun. 2020, 11, 3909.
    DOI: 10.1038/s41467-020-17777-2

  13. Pushing Property Limits in Materials Discovery via Boundless Objective-Free Exploration
    K. Terayama, M. Sumita, R. Tamura, D. T. Payne, M. K. Chahal, S. Ishihara, K. Tsuda
    Chem. Sci. 2020, 11, 5959-5968.
    DOI: 10.1039/D0SC00982B

  14. A Pfaffian Formula for Matching Polynomials of Outerplanar Graphs
    S. Iwata
    Optim. Methods Softw. 2020, 36, 332-336.
    DOI: 10.1080/10556788.2020.1769620

  15. Characterizing the Universal Rigidity of Generic Tensegrities
    R. Oba, S. Tanigawa
    arXiv:2004.14718, 2020.

  16. An Improved Bound for the Rigidity of Linearly Constrained Frameworks
    B. Jackson, A. Nixon, S. Tanigawa
    arXiv:2005.11051, 2020.

  17. Global Search for Crystal Structures of Carbon under High Pressure
    M. Takagi, S. Maeda
    ACS Omega 2020, 5,18142-18147.
    DOI: 10.1021/acsomega.0c01709

  18. AFIR Explorations of Transition States of Extended Unsaturated Systems: Automatic Location of Ambimodal Transition States
    T. Ito, Y. Harabuchi, S. Maeda
    Phys. Chem. Chem. Phys. 2020, 22, 13942-13950.
    DOI: 10.1039/D0CP02379E

  19. Discovery of a Synthesis Method for a Difluoroglycine Derivative based on a Path Generated by Quantum Chemical Calculations
    T. Mita, Y. Harabuchi, S. Maeda
    Chem. Sci. 2020, 11, 7569-7577.
    DOI: 10.1039/D0SC02089C

  20. Computational Searches for Crystal Structures of Dioxides of Group 14 Elements (CO2, SiO2, GeO2) under Ultrahigh Pressure
    H. Nabata, M. Takagi, K. Saita, S. Maeda
    RSC Adv. 2020, 10, 22156-22163.
    DOI: 10.1039/D0RA03359F

  21. Rate Constant Matrix Contraction Method for Systematic Analysis of Reaction Path Networks
    Y. Sumiya, S. Maeda
    Chem. Lett. 2020, 49, 553-564.
    DOI: 10.1246/cl.200092


  1. Deep-Learning-Based Quality Filtering of Mechanically Exfoliated 2D Crystals
    Y. Saito, K. Shin, K. Terayama, S. Desai, M. Onga, Y. Nakagawa, Y. M. Itahashi, Y. Iwasa, M. Yamada, K. Tsuda
    NPJ Comput. Mater. 2019, 5, 124.
    DOI: 10.1038/s41524-019-0262-4

  2. Legendre Decomposition for Tensors
    M. Sugiyama, H. Nakahara, K. Tsuda
    J. Stat. Mech. 2019, 124017.
    DOI: 10.1088/1742-5468/ab3196

  3. evERdock BAI: Machine-Learning-Guided Selection of Protein-Protein Complex Structure
    K. Terayama, A. Shinobu, K. Tsuda, K. Takemura, A. Kitao
    J. Chem. Phys. 2019, 151, 215104.
    DOI: 10.1063/1.5129551

  4. One-Minute Joule Annealing Enhances the Thermoelectric Properties of Carbon Nanotube Yarns via the Formation of Graphene at the Interface
    M. Hada, T. Hasegawa, H. Inoue, M. Takagi, K. Omoto, D. Chujo, S. Iemoto, T. Kuroda, T. Morimoto, T. Hayashi, T. Iijima, T. Tokunaga, N. Ikeda, K. Hujimori, C. Itoh, T. Nishikawa, Y. Yamashita, T. Kiwa, S. Koshihara, S. Maeda, Y. Hayashi
    ACS Appl. Energy Mater. 2019, 2, 7700-7708.
    DOI: 10.1021/acsaem.9b01736