Papers / Books / Reviews
2024
Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride
T. Sugimura, R. Yamada, W. Kanna, T. Mita, S. Maeda, B. Szarłan, H. Shigehisa
ACS Catal. 2024, 14, 15514-15520.
DOI: 10.1021/acscatal.4c05195
Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering
W. Matsuoka, T. Oki, R. Yamada, T. Yokoyama, S. Suda, C. M. Saunders, B. B. Skjelstad, Y. Harabuchi, N. Fey, S. Iwata, S. Maeda
ACS Catal. 2024, 14, 16297–16312.
DOI: 10.1021/acscatal.4c06003
Sample complexity of low-rank tensor recovery from uniformly random entries
H. Hamaguchi, S. Tanigawa
arRxiv 2024
DOI: 10.48550/arXiv.2408.03504
Modular, Scalable Total Synthesis of Neopetromin
H. Ogawa, Y. Nagata, H. Nakamura
Chin. J. Chem. 2024, 42, 3023
DOI: 10.1002/cjoc.202400637
Improved Catalytic Partial Oxidation of Methane via Lattice Oxygen Modification on Supported Copper Oxide Catalyst System
J. Ohyama, H. Iwai, D. Takahashi, M. Tsushida, M. Machida, S. Nishimura, K. Takahashi
ChemCatChem 2024, e202401045
DOI: 10.1002/cctc.202401045
Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride
T. Sugimura, R. Yamada, W. Kanna, T. Mita, S. Maeda, B. Szarłan, H. Shigehisa
ChemRxiv 2024
DOI: 10.26434/chemrxiv-2024-1csmc-v2
Unveiling the relation between multiple chemical products and process conditions for trichloroethylene and perchloroethylene production via catalysis network analysis
L. Takahashi, T. Yamada, H. Okamoto, K. Takahashi
Catal. Sci. Technol. 2024, 14, 4927-4938
DOI: 10.1039/D4CY00573B
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
Proceedings of the 37th Conference on Learning Theory
https://proceedings.mlr.press/v247/sakaue24a.html
Problems on Group-labeled Matroid Bases
F. Hörsch, A. Imolay, R. Mizutani, T. Oki, T. Schwarcz
Proceedings of the 51st EATCS International Colloquium on Automata, Languages, and Programming, LIPIcs 297, pp. 86:1–86:20, 2024
DOI: 10.4230/LIPIcs.ICALP.2024.86
Tetraborylation of p-Benzynes Generated by the Masamune–Bergman Cyclization through Reaction Design Based on the Reaction Path Network
S. Nakatsuka, S. Akiyama Y. Harabuchi, S. Maeda, Y. Nagata
JACS Au 2024, 4, 2578–2584
DOI: 10.1021/jacsau.4c00302
Synthesis of Alkanoic Acids Using Carbon Dioxide through Catalytic C-C Bond Forming Reactions
V. K. Rawat, T. Mita
Science of Synthesis 2024, early view.
DOI: 10.1055/sos-SD-120-00326
Strain-Releasing Ring-Opening Diphosphinations for the Synthesis of Diphosphine Ligands with Cyclic Backbones
C. G. Krishnan, H. Takano, H. Katsuyama, W. Kanna, H. Hayashi, T. Mita
JACS Au 2024, 4, in press.
DOI: 10.1021/jacsau.4c00347
Trans-Selective Carboxylative Cyclization of 1,6-Dienes Using the CO2 Radical Anion
Y. Song, H. Hayashi, S. R. Mangaonkar, T. Mita
Chem. Lett. 2024, 53, upae149.
DOI: 10.1093/chemle/upae149
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
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
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
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
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
東京化学同人
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
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
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
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
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
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
Parameter-free Accelerated Gradient Descent for Nonconvex Minimization
N. Marumo, A. Takeda
SIOPT. 2024, in press.
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
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
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
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.
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.
2023
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
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
Finding Maximum Edge-Disjoint Paths Between Multiple Terminals
S. Iwata, Y. Yokoi
SIAMJ.Comput. 2023, 52, 1230–1268.
DOI: 10.1137/22M1494804
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
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
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
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.
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.
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
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
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
Nearly Tight Spectral Sparsification of Directed Hypergraphs
K. Oko, S. Sakaue, S. Tanigawa
DOI: 10.4230/LIPIcs.ICALP.2023.94
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
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
Chemical design with GPU-based Ising machines
Z. Mao, Y. Matsuda, R. Tamura and K. Tsuda
Digital Discovery 2023
DOI: 10.1039/D3DD00047H
Faster Discrete Convex Function Minimization with Predictions: The M-Convex Case
T. Oki, S. Sakaue
arXiv 2023
DOI: 10.48550/arXiv.2306.05865
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
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
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
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
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
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
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
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
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
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
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
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.202303435Rethinking 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
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
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
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
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
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
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
2022
Discrete-Convex-Analysis-Based Framework for Warm-Starting Algorithms with Predictions
S. Sakaue, T. Oki
Advances in Neural Information Processing Systems
openreview.net
Sample Complexity of Learning Heuristic Functions for Greedy-Best-First and A* Search
S. Sakaue, T. Oki
Advances in Neural Information Processing Systems
openreview.net
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
openreview.net
Super Stable Tensegrities and Colin de Verdière Number ν
R. Oba, S. Tanigawa
arXiv. 2022, 2212.04556
DOI: 10.48550/arXiv.2212.04556
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
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
cover picture
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
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Observation of Borane–Olefin Proximity Interaction Governing the Structure and Reactivity of Boron‐Containing Macrocycles
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Deep-Learning-Based Quality Filtering of Mechanically Exfoliated 2D Crystals
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