Papers citing Predicting Regioselectivity in Radical C−H Functionalization of Heterocycles through Machine Learning
Machine Learning in Unmanned Systems for Chemical Synthesis
Molecules · 2023-02-27
Guoqiang Wang, Xuefei Wu, Bo Xin, Xu Gu, Gaobo Wang, Yong Zhang, Jiabao Zhao, Xu Cheng, Chunlin Chen, Jing Ma
Read original paper ↗ ·Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information
Journal of Chemical Information and Modeling · 2023-03-03
Esteban A. Marques, Stefan De Gendt, Geoffrey Pourtois, Michiel J. van Setten
Read original paper ↗ ·Probing the origin of higher efficiency of terphenyl phosphine over the biaryl framework in Pd-catalyzed C-N coupling: A combined DFT and machine learning study
Artificial Intelligence Chemistry · 2023-06-01
Qingfu Ye, Yu Zhao, Jun Zhu
Read original paper ↗ ·S N Ar Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold
Journal of Chemical Information and Modeling · 2023-06-05
Yanfei Guan, Taegyo Lee, Ke Wang, Shu Yu, James Christopher McWilliams
Read original paper ↗ ·Late-stage Functionalization for Improving Drug-like Molecular Properties
Chemical Reviews · 2023-06-07
Nathan J. Castellino, Andrew P. Montgomery, Jonathan J. Danon, Michael Kassiou
Read original paper ↗ ·Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge
Nature Communications · 2023-06-15
Shu-Wen Li, Li‐Cheng Xu, Cheng Zhang, Shuo‐Qing Zhang, Xin Hong
Read original paper ↗ ·Electrocatalyzed direct arene alkenylations without directing groups for selective late-stage drug diversification
Nature Communications · 2023-07-15
Zhipeng Lin, Uttam Dhawa, Xiaoyan Hou, Max Surke, Binbin Yuan, Shu-Wen Li, Yan‐Cheng Liou, Magnus J. Johansson, Li‐Cheng Xu, Chen-Hang Chao, Xin Hong, Lutz Ackermann
Read original paper ↗ ·Hybrid Machine Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation
Journal of the American Chemical Society · 2023-07-31
Eike Caldeweyher, Masha Elkin, Golsa Gheibi, Magnus J. Johansson, Christian Sköld, Per‐Ola Norrby, John F. Hartwig
Read original paper ↗ ·Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery
Chemistry - A European Journal · 2023-08-01
Nicholas Casetti, Javier Emilio Alfonso Ramos, Connor W. Coley, Thijs Stuyver
Read original paper ↗ ·Comment on ‘Physics-based representations for machine learning properties of chemical reactions’
Machine Learning Science and Technology · 2023-10-06
Kevin Spiekermann, Thijs Stuyver, Lagnajit Pattanaik, William H. Green
Read original paper ↗ ·Prediction of nitrogen solubility in ionic liquids by machine learning methods based on COSMO-derived descriptors
Chemical Engineering Science · 2023-11-06
Yuan Tian, Xinxin Wang, Yanrong Liu, Wenping Hu
Read original paper ↗ ·Estimation of the Surface Free Energy Components for Solid Surfaces: A Machine Learning Approach
Arabian Journal for Science and Engineering · 2023-12-06
Ebubekir Sıddık Aydın, Ibrahim Korkut, Salih Ozbay
Read original paper ↗ ·Enhancing chemistry-intuitive feature learning to improve prediction performance of optical properties
Chemical Science · 2024-01-01
Ming Sun, Caixia Fu, Haoming Su, Ruyue Xiao, Chaojie Shi, Zhiyun Lu, Xuemei Pu
Read original paper ↗ ·Machine learning-based screening of Mn-PNP catalysts for the CO 2 reduction reaction using a region-wise ligand-encoded feature matrix
Energy Advances · 2024-01-01
Amitabha Das, Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak
Read original paper ↗ ·Mechanistic Investigation and Machine Learning Exploration of Structure-Activity Relationship of Nhc-Mn Catalyzed the Ester Hydrosilylation Reaction
SSRN Electronic Journal · 2024-01-01
Jiaxin Lin, Zhe Chen, Yinwu Li, Zhuofeng Ke
Read original paper ↗ ·Regio-MPNN: predicting regioselectivity for general metal-catalyzed cross-coupling reactions using a chemical knowledge informed message passing neural network
Digital Discovery · 2024-01-01
Baochen Li, Yuru Liu, Haibin Sun, Rentao Zhang, Yongli Xie, Klement Foo, Frankie S. Mak, Ruimao Zhang, Tianshu Yu, Sen Lin, Peng George Wang, Xiaoxue Wang
Read original paper ↗ ·Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions
Digital Discovery · 2024-01-01
Javier Emilio Alfonso Ramos, Rebecca M. Neeser, Thijs Stuyver
Read original paper ↗ ·Unveiling the dual activation effect of NHC-catalyst in an asymmetric reaction system
Organic Chemistry Frontiers · 2024-01-01
Wei Wang, Xiaolin Peng, Xiaoyan Yang, Yonggui Robin Chi, Ge‐Fei Hao
Read original paper ↗ ·Predictive Minisci late stage functionalization with transfer learning
Nature Communications · 2024-01-15
Emma King‐Smith, Felix A. Faber, Usa Datta Reilly, Anton V. Sinitskiy, Qingyi Yang, Бо Лю, Dennis Hyek, Alpha A. Lee
Read original paper ↗ ·Machine Learning Models for Predicting Zirconocene Properties and Barriers
Journal of Chemical Information and Modeling · 2024-01-23
Justin Kyle Kirkland, Jugal Kumawat, Maliheh Shaban Tameh, Tyson Tolman, Allison Lambert, G.R. Lief, Qing Yang, Daniel H. Ess
Read original paper ↗ ·Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability
The Journal of Physical Chemistry A · 2024-03-22
Sai Mahit Vadaddi, Qiyuan Zhao, Brett Matthew Savoie
Read original paper ↗ ·Hidden descriptors: Using statistical treatments to generate better descriptor sets
Artificial Intelligence Chemistry · 2024-03-30
Lucía Morán‐González, Feliu Maseras
Read original paper ↗ ·Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge
Journal of the American Chemical Society · 2024-04-10
Felix Strieth‐Kalthoff, Sara Szymkuć, Karol Molga, Alán Aspuru‐Guzik, Frank Glorius, Bartosz A. Grzybowski
Read original paper ↗ ·Scalable decarboxylative trifluoromethylation by ion-shielding heterogeneous photoelectrocatalysis
Science · 2024-05-09
Yixin Chen, Yuchen He, Yong Gao, Jiakun Xue, Wei Qu, Jun Xuan, Yiming Mo
Read original paper ↗ ·Why •CF2H is nucleophilic but •CF3 is electrophilic in reactions with heterocycles
Nature Communications · 2024-05-31
Meng Duan, Qianzhen Shao, Qingyang Zhou, Phil S. Baran, Kendall N. Houk
Read original paper ↗ ·AI for organic and polymer synthesis
Science China Chemistry · 2024-06-26
Xin Hong, Qi Yang, Kuangbiao Liao, Jianfeng Pei, Mao Chen, Fanyang Mo, Hua Lu, Wen-Bin Zhang, Haisen Zhou, Jiaxiao Chen, Lebin Su, Shuo‐Qing Zhang, Siyuan Liu, Xu Huang, Yizhou Sun, Yuxiang Wang, Zexi Zhang, Zhunzhun Yu, Sanzhong Luo, Xuefeng Fu, Shu‐Li You
Read original paper ↗ ·AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology
Journal of Chemical Information and Modeling · 2024-07-10
Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao
Read original paper ↗ ·Mechanistic investigation and machine learning exploration of structure-activity relationship of NHC-Mn catalyzed ester hydrosilylation reaction
Journal of Catalysis · 2024-07-22
Jiaxin Lin, Zhe Chen, Yinwu Li, Zhuofeng Ke
Read original paper ↗ ·Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data
Journal of Cheminformatics · 2024-07-30
Chengwei Zhang, Yushuang Zhai, Ziyang Gong, Hongliang Duan, Yuan-Bin She, Yun‐Fang Yang, An Su
Read original paper ↗ ·When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?
Journal of the American Chemical Society · 2024-08-06
Shih‐Cheng Li, Haoyang Wu, Angiras Menon, Kevin Spiekermann, Yi‐Pei Li, William H. Green
Read original paper ↗ ·Personalized machine learning models of terminal olefin hydroformylation for regioselectivity prediction
Chem Catalysis · 2024-08-20
Hao Wang, Yuzhuo Chen, Yu Hang, Menghui Qi, De Xia, Minkai Qin, XuCheng Lv, Bing Lu, Ruiliang Gao, Yong Wang, Shanjun Mao
Read original paper ↗ ·Machine learning-guided strategies for reaction conditions design and optimization
Beilstein Journal of Organic Chemistry · 2024-10-04
Lung-Yi Chen, Yi‐Pei Li
Read original paper ↗ ·Switch on amine substrate reactivity towards hexaazaisowurtzitane cage: Insights from a tailored machine learning model
Chemical Engineering Journal · 2024-11-14
Kaile Dou, Weibo Zhao, Chenyue Wang, Yuanchen Fan, Chunlin He, Lei Zhang, Siping Pang
Read original paper ↗ ·Challenges with Literature-Derived Data in Machine Learning for Yield Prediction: A Case Study on Pd-Catalyzed Carbonylation Reactions
The Journal of Physical Chemistry A · 2024-11-20
Dongzhi Li, Xue‐Qing Gong
Read original paper ↗ ·Data Generation for Machine Learning Interatomic Potentials and Beyond
Chemical Reviews · 2024-11-21
Maksim Kulichenko, Benjamin T. Nebgen, Nicholas Lubbers, Justin S. Smith, Kipton M. Barros, Alice E. A. Allen, Adela Habib, Emily Shinkle, Nikita S. Fedik, Ying Wai Li, Richard A. Messerly, Sergei Tretiak
Read original paper ↗ ·Rapid prediction of conformationally-dependent DFT-level descriptors using graph neural networks for carboxylic acids and alkyl amines
Digital Discovery · 2024-11-28
Brittany C. Haas, Melissa A. Hardy, Shree Sowndarya S. V., Keir Adams, Connor W. Coley, Robert S. Paton, Matthew S. Sigman
Read original paper ↗ ·AI molecular catalysis: where are we now?
Organic Chemistry Frontiers · 2025-01-01
Zhenzhi Tan, Qi Yang, Sanzhong Luo
Read original paper ↗ ·Computational tools for the prediction of site- and regioselectivity of organic reactions
Chemical Science · 2025-01-01
Lukas M. Sigmund, Michele Assante, Magnus J. Johansson, Per‐Ola Norrby, Kjell Jorner, Mikhail Kabeshov
Read original paper ↗ ·Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states
Digital Discovery · 2025-01-01
Johannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, Tobias Jechtl, Esther Heid
Read original paper ↗ ·Harnessing surrogate models for data-efficient predictive chemistry: descriptors vs. learned hidden representations
Digital Discovery · 2025-01-01
Guan-Ming Chen, Thijs Stuyver
Read original paper ↗ ·Using machine learning methods to predict the diabatic bond dissociation energy of non-heme iron complexes
Organic & Biomolecular Chemistry · 2025-01-01
Zhengwei Chen, Miaojiong Tang, Xiahe Chen, Debo Ding, Jing-Kun Gao, Yuanbin She, Yun‐Fang Yang
Read original paper ↗ ·Designing Target-specific Data Sets for Regioselectivity Predictions on Complex Substrates
Journal of the American Chemical Society · 2025-02-21
Jules Schleinitz, Alba Carretero‐Cerdán, Anjali Gurajapu, Yonatan Harnik, Gina Lee, Amitesh Pandey, Anat Milo, Sarah E. Reisman
Read original paper ↗ ·Quantum mechanical and machine learning prediction of rotational energy barriers in halogenated aromatic alcohols
Journal of Molecular Modeling · 2025-02-24
Steven T. Cerabona, Gordon G. Brown, Leah B. Casabianca
Read original paper ↗ ·Advancements in Machine Learning Predicting Activation and Gibbs Free Energies in Chemical Reactions
International Journal of Quantum Chemistry · 2025-03-19
Guo‐Jin Cao
Read original paper ↗ ·In-depth insight into structure-reactivity/regioselectivity relationship of Lewis acid catalyzed cascade 4πe-cyclization/dicycloexpansion reaction
Nature Communications · 2025-03-19
Ka Lu, Panpan Zhou, Yong‐Qiang Tu, Fu‐Min Zhang, Xiao‐Ming Zhang, Kai Li, Kun Fang, Yunpeng Wang, Zi-Hao Li, Jiaqi Li
Read original paper ↗ ·Prediction of Activation Energies of Organic Molecules With at Most Seven Non‐Hydrogen Atoms Using Quantum‐Chemically Assisted ML
Journal of Computational Chemistry · 2025-03-20
Konstantinos Kalamatianos, Olga N. Flenga
Read original paper ↗ ·Integrating a multitask graph neural network with DFT calculations for site-selectivity prediction of arenes and mechanistic knowledge generation
Nature Synthesis · 2025-04-07
Xinran Chen, Zijing Zhang, Xin Hong, Lutz Ackermann
Read original paper ↗ ·Data‐Driven Prediction of Reactivity and Additive Selection for C(sp 2 )–(Hetero)Atom Bond Couplings in an Adaptive Dynamic Homogeneous Catalysis
Chemistry - A European Journal · 2025-04-22
Li‐Yang Fan, Xuetao Li, Xixi Luo, Bo Zhu, Wei Guan
Read original paper ↗ ·Machine learning predictions for regioselectivity of hydroformylation reactions: leveraging limited data for high-precision results
Pure and Applied Chemistry · 2025-05-22
Jiaqi Wu, Ye Liu, Xue‐Qing Gong
Read original paper ↗ ·Predicting Reactivity with Machine Learning
Unknown journal · 2025-06-23
Lauriane Jacot‐Descombes, Kjell Jorner
Read original paper ↗ ·