論文・書籍・総説
2022年
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
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
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
Sparse Regularized Optimal Transport with Deformed q-Entropy
H. Bao, S. Sakaue
Entropy 2022, 24, 1634.
DOI: 10.3390/e24111634
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
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
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
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
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/s41467-022-34546-5An 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
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
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
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
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
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
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
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
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
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
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
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
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
上記のカバーピクチャー
DOI: 10.1002/ajoc.202200149
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
Global Rigidity of Triangulated Manifolds
J. Cruickshank, B. Jackson, S. Tanigawa
arXiv. 2022, 2204, 02503
DOI: 10.48550/arXiv.2204.02503
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
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
Leveraging Algorithmic Search in Quantum Chemical Reaction Path Finding
Nakao, Y. Harabuchi, S. Maeda, K. Tsuda
DOI: 10.5281/zenodo.6321866
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
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/s41598-022-04967-9Preparative-scale Synthesis of Nonacene
A. Jančařík, J. Holec, Y. Nagata, M. Šámal, A.Gourdon
Nat. Commun. 2022, 13, 223
DOI: 10.1038/s41467-021-27809-0Electrochemical 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
2021年
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
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
On lp-hyperparameter Learning via Bilevel Nonsmooth Optimization
T. Okuno, A. Takeda, A. Kawana, M. Watanabe
J. Mach. Learn. Res. 2021, 22
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.202114700Characterizing the Universal Rigidity of Generic Tensegrities
R. Oba, S. Tanigawa
Math. Program. 2021
DOI: 10.1007/s10107-021-01730-2.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.202100216Radical 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.1c05102Pt(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/D1QO01467FDifferentiable Equilibrium Computation with Decision Diagrams for Stackelberg Models of Combinatorial Congestion Games.
S. Sakaue, K. Nakamura
arXiv:2110.01773, 2021.
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-2021-3xfdsA 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.26746Carboxylation 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.202100989Alkali 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
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
Mining Hydroformylation in Complex Reaction Network via Graph Theory
K. Takahashi, S. Maeda
RSC Adv. 2021, 11, 23235-23240.
DOI: 10.1039/D1RA03395F
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
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
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
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
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
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
Maximal Matroids in Weak Order Posets
B. Jackson, S. Tanigawa
arXiv:2102:09901, 2021.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
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
Differentiable Greedy Submodular Maximization: Guarantees, Gradient Estimators, and Applications
S. Sakaue
arXiv:2005.02578, 2021.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
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.200634Silane- 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
2020年
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.11Stereo- 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.202004930Tight First- and Second-Order Regret Bounds for Adversarial Linear Bandits
S. Ito, S. Hirahara, T. Soma, Y. Yoshida
Advances in NeurIPS 33, 2020.Improved Algorithms for Online Submodular Maximization via First-order Regret Bounds
N. J. A. Harvey, C. Liaw, T. Soma
Advances in NeurIPS 33, 2020.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
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
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
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
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
Rigidity of Random Subgraphs and Eigenvalues of Stiffness Matrices
T. Jordan, S. Tanigawa
EGRES Technical Report, TR-2020-08, 2020.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
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
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
A Pfaffian Formula for Matching Polynomials of Outerplanar Graphs
S. Iwata
Optim. Methods Softw. 2020, 36, 332-336.
DOI: 10.1080/10556788.2020.1769620
Characterizing the Universal Rigidity of Generic Tensegrities
R. Oba, S. Tanigawa
arXiv:2004.14718, 2020.An Improved Bound for the Rigidity of Linearly Constrained Frameworks
B. Jackson, A. Nixon, S. Tanigawa
arXiv:2005.11051, 2020.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
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
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
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
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
2019年
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
Legendre Decomposition for Tensors
M. Sugiyama, H. Nakahara, K. Tsuda
J. Stat. Mech. 2019, 124017.
DOI: 10.1088/1742-5468/ab3196
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
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