1. No-Regret M♮-Concave Function Maximization: Stochastic Bandit Algorithms and NP-Hardness of Adversarial Full-Information Setting
    arXiv, 2024
    T. Oki, S. Sakaue
    DOI: 10.48550/arXiv.2405.12439

  2. Universal heavy-ball method for nonconvex optimization under Hölder continuous Hessians
    Math. Program, 2024
    N. Nakano, A. Takeda
    DOI: 10.1007/s10107-024-02100-4

  3. High-throughput calculation for the screening of formamidinium halide perovskite for solar cells
    Phys. Chem. Chem. Phys, 2024, 26, 14440-14447.
    T. Tashiro, H. Suzuki, K. Takahashi
    DOI: 10.1039/D4CP00980K

  4. Differentiating the Yield of Chemical Reactions Using Parameters in First-Order Kinetic Equations to Identify Elementary Steps That Control the Reactivity from Complicated Reaction Path Networks.
    J. Phys. Chem. A 2024, 128, 2883–2890.
    Y. Harabuchi, T. Yokoyama, W. Matsuoka, T. Oki, S. Iwata, S. Maeda
    DOI: 10.1021/acs.jpca.4c00204

  5. マテリアル×機械学習×ロボット : 進化するマテリアルズ・インフォマティクス
    (一杉太郎 編)
    長田 裕也
    第Ⅴ部 「機械学習×ロボット」研究事例, 16 有機化学に基づいた新物質探索:精密合成,溶解性予測,触媒開発

  6. Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson’s Catalyst Case
    R. Staub, P. Gantzer, Y. Harabuchi, S. Maeda, A. Varnek
    Molecules 2023, 28, 4477.
    DOI: 10.3390/molecules28114477

  7. Skeletal rearrangement of a boron-containing annulenic molecule into a macrocycle bridged by an electronically stabilized boron cation
    Y. Murata, O. Cihan, S. Maeda, T. Fukushima, Y. Shoji
    Chem. Commun., 2023, 59, 13635-13638.
    DOI: 10.1039/D3CC04830F

  8. Photoinduced dual bond rotation of a nitrogen-containing system realized by chalcogen substitution
    S. Nagami, R. Kaguchi, T. Akahane, Y. Harabuchi, T. Taniguchi, K. Monde, S. Maeda, S. Ichikawa, A. Katsuyama
    Nat. Chem 2024
    DOI: 10.1038/s41557-024-01461-9

  9. On Accelerating Substrate Optimization Using Computational Gibbs Energy Barriers: A Numerical Consideration Utilizing a Computational Data Set
    H.Okada, S.Maeda
    ACS Omega 2024, 9, 7123–7131.
    DOI: 10.1021/acsomega.3c09066

  10. Faster Discrete Convex Function Minimization with Predictions: The M-Convex Case
    T. Oki, S. Sakaue
    Advances in Neural Information Processing Systems, volume 36 (NeurIPS 2023)
    PDF: Faster Discrete Convex Function Minimization with Predictions: The M-Convex Case

  11. Online Structured Prediction with Fenchel--Young Losses and Improved Surrogate Regret for Online Multiclass Classification with Logistic Loss
    S. Sakaue, H. Bao, T. Tsuchiya, T. Oki
    arXiv 2024
    DOI: 10.48550/arXiv.2402.08180

  12. Parameter-free Accelerated Gradient Descent for Nonconvex Minimization
    N. Marumo, A. Takeda
    SIOPT. 2024, in press.

  13. Atroposelective Total Synthesis of Cihunamide B
    L. Yu, Y. Nagata, H. Nakamura
    J. Am. Chem. Soc. 2024, 146, 2549–2555.
    DOI: 10.1021/jacs.3c11016

  14. γ-Butyrolactone Synthesis from Allylic Alcohols Using the CO2 Radical Anion
    S. R. Mangaonkar, H. Hayashi, W. Kanna, S. Debbarma, Y. Harabuchi, S. Maeda, T. Mita
    Precis. Chem. 2024, 2, 88-95.
    DOI: 10.1021/prechem.3c00117

  15. Exploring Downhill Bifurcations in [3,3]-Sigmatropic Rearrangement by Finding Transitions from an Uphill Bifurcation to a Downhill Bifurcation
    T.Ito, S. Maeda, Y. Harabuchi
    J. Chem. Theory Comput. 2024, 2, in press.
    DOI: 10.1021/acs.jctc.3c01383

  16. 安定なヘテロ芳香環にCO2を導入する新反応の開発
    美多 剛
    化学と工業 2024, 77 (1), 28-30.

  17. 計算化学主導による化学反応の開発
    林 裕樹
    化学と工業 2024, 77 (1), 38-39.


  1. OSPAR: A Corpus for Extraction of Organic Synthesis Procedures with Argument Roles
    K. Machi, S. Akiyama, Y. Nagata, M. Yoshioka
    J. Chem. Inf. Model. 2023, 63, 6619-6628.
    DOI: 10.1021/acs.jcim.3c01449

  2. Majorization-Minimization-Based Levenberg–Marquardt Method for Constrained Nonlinear Least Squares
    N. Marumo, T. Okuno, A. Takeda
    Comput Optim Appl. 2023, 84, 833–874.
    DOI: 10.1007/s10589-022-00447-y

  3. Finding Maximum Edge-Disjoint Paths Between Multiple Terminals
    S. Iwata, Y. Yokoi
    SIAMJ.Comput. 2023, 52, 1230–1268.
    DOI: 10.1137/22M1494804

  4. Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient Elucidation of Reaction Mechanisms and Computational Catalyst Design
    W. Matsuoka, Y. Harabuchi, S. Maeda
    ACS Catal. 2023, 13, 5697-5711.
    DOI: 10.1021/acscatal.3c00576

  5. Systematic Search for Thermal Decomposition Pathways of Formic Acid on Anatase TiO2(101) Surface
    H. Nabata, S. Maeda
    ChemCatChem 2023, 15, e202300752
    DOI: 10.1002/cctc.202300752

  6. Quantum Chemical Calculations for Reaction Prediction in the Development of Synthetic Methodologies
    H. Hayashi, S. Maeda, T, Mita
    Chem. Sci. 2023, 14, 11601-11616.
    DOI: 10.1039/d3sc03319h

  7. 量子化学計算に基づく反応経路ネットワークの構築と有機合成反応開発への展開
    原渕 祐, 林 裕樹, 髙野 秀明, 美多 剛
    アンサンブル 2023, 25 (1) 34-40.

  8. 超の世界 反応経路自動探索法で有機化合物の出発原料をゼロから予測 -量子化学的逆合成解析により高収率な化学反応を予測-
    美多 剛、前田 理
    自動車技術 2023, 77 (10) 110-111.

  9. Microfluidic platform using focused ultrasound passing through hydrophobic meshes with jump availability
    Y. Koroyasu, T. Nguyen, S. Sasaguri, A. Marzo, I. Ezcurdia, Y. Nagata, T. Yamamoto, N. Nomura, T. Hoshi, Y. Ochiai, T. Fushimi
    PNAS Nexus 2023, 7
    DOI: 10.1093/pnasnexus/pgad207

  10. Diastereoselective Rotaxane Synthesis with Pillar[5]arenes via Co-crystallization and Solid-State Mechanochemical Processes
    K. Wada, K. Yasuzawa, S. Fa, Y. Nagata, K. Kato, S. Ohtani, T. Ogoshi
    JACS, 2023, 145, 15324-15330.
    DOI: 10.1021/jacs.3c02919

  11. Rethinking Warm-Starts with Predictions: Learning Predictions Close to Sets of Optimal Solutions for Faster L-/L♮-Convex Function Minimization
    S. Sakaue, T. Oki
    Proceedings of the 40th International Conference on Machine Learning
    Proceedings of the 50th International Colloquium on Automata, Languages, and Programming

  12. Nearly Tight Spectral Sparsification of Directed Hypergraphs
    K. Oko, S. Sakaue, S. Tanigawa
    DOI: 10.4230/LIPIcs.ICALP.2023.94

  13. Amino-Ene Click Reaction of Electron-Deficient pi-Conjugated Molecules with Negative Activation Enthalpies
    H.Sanematsu, Y. Nagata, M. Takeuchi, A. Takai
    Chem. Eur. J. 2023, e202301019.
    DOI: 10.1002/chem.202301019

  14. Synthesis of Cationic Azatriphenylene Derivatives by Electrochemical Intramolecular Pyridination and Characterization of Their Optoelectronic Properties
    Y. Ohno, S. Ando, D. Furusho, R. Hifumi, Y. Nagata, I. Tomita, S. Inagi
    Org. Lett. 2023, 25, 3951-3955.
    Doi: 10.1021/acs.orglett.3c01341

  15. Chemical design with GPU-based Ising machines
    Z. Mao, Y. Matsuda, R. Tamura and K. Tsuda
    Digital Discovery 2023
    DOI: 10.1039/D3DD00047H

  16. Faster Discrete Convex Function Minimization with Predictions: The M-Convex Case
    T. Oki, S. Sakaue
    arXiv 2023
    DOI: 10.48550/arXiv.2306.05865

  17. Searching Chemical Action and Network (SCAN): An Interactive Chemical Reaction Path Network Platform
    M. Kuwahara, Y. Harabuchi, S. Maeda, J. Fujima, K. Takahashi
    Digital Discovery 2023, 2, 1104-1111.
    DOI: 10.1039/D3DD00026E

  18. Revisiting the Electrochemical Carboxylation of Naphthalene with CO2: Selective Monocarboxylation of 2-Substituted Naphthalenes
    V. K. Rawat, H. Hayashi, H. Katsuyama, S. R. Mangaonkar. T. Mita
    Org. Lett. 2023, 25, 4231−4235.
    DOI: 10.1021/acs.orglett.3c01033

  19. Identifiability of Points and Rigidity of Hypergraphs under Algebraic Constraints
    J. Cruickshank, F. Mohammadi, A. Nixon, S. Tanigawa
    arXiv. 2023, 2305.18990
    DOI: 10.48550/arXiv.2305.18990

  20. Toward the Golden Age of Materials Informatics: Perspective and Opportunities
    K. Takahashi, L. Takahashi
    J. Phys. Chem. Lett. 2023, 14, 20, 4726–4733.
    DOI: 10.1021/acs.jpclett.3c00648

  21. Adaptive Planar Chirality of Pillar[5]arenes Invertible by n‑Alkane Lengths
    K. Adachi, S. Fa, K. Wada, K. Kato, S. Ohtani, Y. Nagata, S. Akine, T. Ogoshi
    J. Am. Chem. Soc. 2023, 145, 8114−8121.
    DOI: 10.1021/jacs.3c01019

  22. Water Purification by 2 Dimensional Dodecagonal Nitride and Graphenylene via First Principle Calculations
    S. Hajime, K. Takahashi
    ChemPhysChem. 2023, e202300115.
    DOI: 10.1002/cphc.202300115

  23. Data-Driven Design and Understanding of Noble Metal-Based Water–Gas Shift Catalysts from Literature Data
    F. Garcia-Escobar, S. Nishimura, K. Takahashi
    J. Phys. Chem. C. 2023, 127, 6152–6166.
    DOI: 10.1021/acs.jpcc.2c09132

  24. Improving Scientific Image Processing Accessibility through Development of Graphical User Interfaces for scikit-image
    M. Kuwahara, J. Fujima, K. Takahashi, L. Takahashi
    Digital Discovery. 2023, 2, 775-780.
    DOI: 10.1039/D3DD00061C

  25. The Value of Negative Results in Data-driven Catalysis Research
    T. Taniike, K. Takahashi
    Nat. Catal. 2023, 6, 108-111.
    DOI: 10.1038/s41929-023-00920-9

  26. Improved Generalization Bound and Learning of Sparsity Patterns for Data-Driven Low-Rank Approximation
    S. Sakaue, T. Oki
    Proceedings of the 26th International Conference on Artificial Intelligence and Statistics

  27. Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors
    N. Tsuji, P. Sidorov, C. Zhu, Y. Nagata, T. Gimadiev, A. Varnek, B. List
    Angew. Chem. Int. Ed. 2023, 62, e20221865.
    DOI: 10.1002/anie.202218659

  28. Synthesis of Bicyclo[1.1.1]pentane (BCP)-Based Straight-Shaped Diphosphine Ligands
    H. Takano, H. Katsuyama, H. Hayashi, M. Harukawa, M. Tsurui, S. Shoji, Y. Hasegawa, S. Maeda, T. Mita
    Angew. Chem. Int. Ed. 2023, 62, e202303435.
    DOI: 10.1002/anie.202303435

  29. Rethinking Warm-Starts with Predictions: Learning Predictions Close to Sets of Optimal Solutions for Faster L-/L♮-Convex Function Minimization
    S.Sakaue, T. Oki
    arXiv. 2023, 2302.00928
    DOI: 10.48550/arXiv.2302.00928

  30. TEtraQuinolines: A Missing Link in the Family of Porphyrinoid Macrocycles
    W. Xu, Y. Nagata, N. Kumagai
    J. Am. Chem. Soc. 2023, 145, 2609–2618.
    DOI: 10.1021/jacs.2c12582

  31. Exact and Scalable Network Reliability Evaluation for Probabilistic Correlated Failures.
    R. Onaka, K. Nakamura, T. Inoue, M. Nishino, N. Yasuda, S. Sakaue
    Proceedings of the 2022 IEEE Global Communications Conference (GLOBECOM 2022)
    DOI: 10.1109/GLOBECOM48099.2022.10001640

  32. Algebraic algorithms for fractional linear matroid parity via non-commutative rank
    T. Oki, T. Soma
    Proceedings of the 34th Annual ACM-SIAM Symposium on Discrete Algorithms (SODA '23)
    DOI: 10.1137/1.9781611977554.ch161

  33. Photoredox/HAT-Catalyzed Dearomative Nucleophilic Addition of the CO2 Radical Anion to (Hetero)Aromatics
    S. R. Mangaonkar, H. Hayashi, H. Takano, W. Kanna, S. Maeda, T. Mita
    ACS Catal. 2023, 13, 2482-2488.
    DOI: 10.1021/acscatal.2c06192

  34. Toward Ab initio Reaction Discovery Using the Artificial Force Induced Reaction Method
    S. Maeda, Y. Harabuchi, H. Hayashi, T. Mita
    Annu. Rev. Phys. Chem. 2023, 74, 287-311.
    DOI: 10.1146/annurev-physchem-102822-101025

  35. Synthesis of BCP-Based Straight-Shaped Diphosphine Ligands
    H. Takano, H. Katsuyama, H. Hayashi, M. Harukawa, M. Tsurui, S. Shoji, Y. Hasegawa, S. Maeda, T. Mita
    ChemRxiv. 2023
    DOI: 10.26434/chemrxiv-2023-07rdd

  36. Exploring the Quantum Chemical Energy Landscape with GNN-Guided Artificial Force
    A. Nakao, Y. Harabuchi, S. Maeda, K. Tsuda
    J. Chem. Theory Comput. 2023, 19, 713-717
    DOI: 10.1021/acs.jctc.2c01061

  37. Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening
    W. Matsuoka, Y. Harabuchi, Y. Nagata, S. Maeda
    ChemRxiv. 2023
    DOI: 10.26434/chemrxiv-2023-q0j6m


  1. Discrete-Convex-Analysis-Based Framework for Warm-Starting Algorithms with Predictions
    S. Sakaue, T. Oki
    Advances in Neural Information Processing Systems

  2. Sample Complexity of Learning Heuristic Functions for Greedy-Best-First and A* Search
    S. Sakaue, T. Oki
    Advances in Neural Information Processing Systems

  3. Lazy and Fast Greedy MAP Inference for Determinantal Point Process
    S. Hemmi, T. Oki, S. Sakaue, K. Fujii, S. Iwata
    Advances in Neural Information Processing Systems

  4. Super Stable Tensegrities and Colin de Verdière Number ν
    R. Oba, S. Tanigawa
    arXiv. 2022, 2212.04556
    DOI: 10.48550/arXiv.2212.04556

  5. A Twisted Chiral Cavitand with 5-Fold Symmetry and Its Length-Selective Binding Properties
    Tan-Hao Shi, Y. Nagata, S. Akine, S. Ohtani, K. Kato, T. Ogoshi
    J. Am. Chem. Soc. 2022, 144, 23677–23684.
    DOI: 10.1021/jacs.2c11225

  6. 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

  7. 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

  8. 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

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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

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

  30. 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

  31. 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

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

  33. 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

  34. 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

  35. 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

  36. 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
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  6. A Dataset of Computational Reaction Barriers for the Claisen Rearrangement: Chemical and Numerical Analysis
    H. Okada, S. Maeda
    Mol. Inform. 2021, 41, 2100216
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  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.
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  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.
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  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.
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  15. Mining Hydroformylation in Complex Reaction Network via Graph Theory
    K. Takahashi, S. Maeda
    RSC Adv. 2021, 11, 23235-23240.
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  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.
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  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
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  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.
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  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.
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  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.
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  24. A Large Starphene Comprising Pentacene Branches
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  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.
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  27. Regioselective 1,3-Dipolar Cycloaddition of Nitriles with Nitrile Imines Generated from Tetrazoles
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  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.
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  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
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    Chem. Eur. J. 2020, 27, 3861-3868.
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  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
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  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.
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  7. Generating Ampicillin-Level Antimicrobial Peptides with Activity-Aware Generative Adversarial Networks
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  8. Chiral Macrocycles Having C3 Symmetry Resulting from Orientation of Thiophene Rings
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    Angew. Chem. Int. Ed. 2020, 59, 20475-20479.
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  9. NMR-TS: De Novo Molecule Identification from NMR Spectra
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  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
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  12. Kinetic Prediction of Reverse Intersystem Crossing in Organic Donor–Acceptor Molecules
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  13. Pushing Property Limits in Materials Discovery via Boundless Objective-Free Exploration
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  17. Global Search for Crystal Structures of Carbon under High Pressure
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  18. AFIR Explorations of Transition States of Extended Unsaturated Systems: Automatic Location of Ambimodal Transition States
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    Phys. Chem. Chem. Phys. 2020, 22, 13942-13950.
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  19. Discovery of a Synthesis Method for a Difluoroglycine Derivative based on a Path Generated by Quantum Chemical Calculations
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  20. Computational Searches for Crystal Structures of Dioxides of Group 14 Elements (CO2, SiO2, GeO2) under Ultrahigh Pressure
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  21. Rate Constant Matrix Contraction Method for Systematic Analysis of Reaction Path Networks
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  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
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  2. Legendre Decomposition for Tensors
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  3. evERdock BAI: Machine-Learning-Guided Selection of Protein-Protein Complex Structure
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  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.
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