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RESEARCH PAPER · Journal of Computational Chemistry · 2022

Advancing molecular graphs with descriptors for the prediction of chemical reaction yields

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20 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Advancing molecular graphs with descriptors for the prediction of chemical reaction yieldsOriginalComment on ‘Physics-based representations for machine learning properties of chemical reactions’10Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning17When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges64Exploring Chemical Reaction Space with Machine Learning Models: Representation and Feature Perspective26Incorporating Synthetic Accessibility in Drug Design: Predicting Reaction Yields of Suzuki Cross-Couplings by Leveraging AbbVie’s 15-Year Parallel Library Data Set43Deep Kernel learning for reaction outcome prediction and optimization19Molecular structure of DNA via Zagreb connection descriptors10Accurately Predicting Barrier Heights for Radical Reactions in Solution Using Deep Graph Networks17Machine learning-guided strategies for reaction conditions design and optimization49Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond6Multi‐modal Homogeneous Chemical Reaction Performance Prediction with Graph and Chemical Language Information7Investigating topological descriptor and Gibb’s energy for semiconducting carbon allotrope through advanced curve fitting model6Local reaction condition optimization via machine learning1Predicting Reactivity with Machine Learning1log-RRIM: Yield Prediction via Local-to-Global Reaction Representation Learning and Interaction Modeling1Predicting Substrate Reactivity in Oxidative Homocoupling of Phenols Using Positive and Unlabeled Machine Learning4Proto-Yield: An Uncertainty-Aware Prototype Network for Yield Prediction in Real-world Chemical Reactions1DAPM:Dual Path Yield Prediction Model Integrating Anti-Noise Convolution and Position Compensation0Harmonic mean cordial labeling–driven topological descriptors for QSPR modeling of bioactive polyphenols0Competition-Derived Relative Reactivity and 3D Electronic-State Analysis of Site- and Facial Selectivity in NaBH4/MeOH Ketone Reductions0

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20 direct citing papers saved.

  1. 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

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  2. Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning

    Research · 2023-12-12

    Xiaodan Yin, Chang‐Yu Hsieh, Xiaorui Wang, Zhenxing Wu, Qing Ye, Honglei Bao, Yafeng Deng, Hongming Chen, Pei Luo, Huanxiang Liu, Tingjun Hou, Xiaojun Yao

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  3. When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges

    Journal of Chemical Information and Modeling · 2023-12-20

    Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor V. Tetko

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  4. Exploring Chemical Reaction Space with Machine Learning Models: Representation and Feature Perspective

    Journal of Chemical Information and Modeling · 2024-03-15

    Yuheng Ding, Bo Qiang, Qixuan Chen, Yiqiao Liu, Liangren Zhang, Zhenming Liu

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  5. Incorporating Synthetic Accessibility in Drug Design: Predicting Reaction Yields of Suzuki Cross-Couplings by Leveraging AbbVie’s 15-Year Parallel Library Data Set

    Journal of the American Chemical Society · 2024-05-20

    Priyanka Raghavan, Alexander J. Rago, Pritha Verma, Majdi M. Hassan, Gashaw M. Goshu, Amanda W. Dombrowski, Abhishek Pandey, Connor W. Coley, Ying Wang

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  6. Deep Kernel learning for reaction outcome prediction and optimization

    Communications Chemistry · 2024-06-14

    Sukriti Singh, José Miguel Hernández-Lobato

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  7. Molecular structure of DNA via Zagreb connection descriptors

    The European Physical Journal E · 2024-07-01

    Muhammad Mudassar Hassan, Xiang-Feng Pan

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  8. Accurately Predicting Barrier Heights for Radical Reactions in Solution Using Deep Graph Networks

    The Journal of Physical Chemistry A · 2024-09-19

    Kevin Spiekermann, Xiaorui Dong, Angiras Menon, William H. Green, Mark Pfeifle, Frederik Sandfort, Oliver Welz, Maike Bergeler

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  9. Machine learning-guided strategies for reaction conditions design and optimization

    Beilstein Journal of Organic Chemistry · 2024-10-04

    Lung-Yi Chen, Yi‐Pei Li

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  10. Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond

    Journal of Chemical Information and Modeling · 2025-02-07

    Kerrin Janssen, Jonny Proppe

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  11. Multi‐modal Homogeneous Chemical Reaction Performance Prediction with Graph and Chemical Language Information

    Chinese Journal of Chemistry · 2025-02-20

    Shen Wang, Weiren Zhao, Yining Liu, Yang Li

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  12. Investigating topological descriptor and Gibb’s energy for semiconducting carbon allotrope through advanced curve fitting model

    Scientific Reports · 2025-04-12

    Nasreen Ebrahim Almohanna, M. Asif, Khawlah Hamad Alhulwah, Muhammad Farhan Hanif, Muhammad Kamran Siddiqui, Osman Abubakar Fiidow

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  13. Local reaction condition optimization via machine learning

    Journal of Molecular Modeling · 2025-04-23

    Wenhuan Song, Honggang Sun

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  14. Predicting Reactivity with Machine Learning

    Unknown journal · 2025-06-23

    Lauriane Jacot‐Descombes, Kjell Jorner

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  15. log-RRIM: Yield Prediction via Local-to-Global Reaction Representation Learning and Interaction Modeling

    Journal of Chemical Information and Modeling · 2025-07-29

    Xiaoying Hu, Ziqi Chen, Daniel Adu-Ampratwum, Xia Ning

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  16. Predicting Substrate Reactivity in Oxidative Homocoupling of Phenols Using Positive and Unlabeled Machine Learning

    ACS Omega · 2025-10-13

    Takafumi Nishii, Kaname Ichizawa, Haruka Nagano, Hiroya Mukai, Daimon Sakaguchi, Hiroaki Gotoh

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  17. Proto-Yield: An Uncertainty-Aware Prototype Network for Yield Prediction in Real-world Chemical Reactions

    ACM International Conference on Information and Knowledge Management (CIKM) · 2025-11-08

    Kehan Guo, Zhen Liu, Zhichun Guo, Bozhao Nan, Olexandr Isayev, Nitesh V. Chawla, Olaf Wiest, Xiangliang Zhang

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  18. DAPM:Dual Path Yield Prediction Model Integrating Anti-Noise Convolution and Position Compensation

    Unknown journal · 2026-04-01

    Su Hu, Huanjin Wen, Limin Wang, Fenglu Huang, Ting Zhou, Yongbo Xiao, Xuming Han

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  19. Harmonic mean cordial labeling–driven topological descriptors for QSPR modeling of bioactive polyphenols

    Journal of Thermal Analysis and Calorimetry · 2026-08-10

    J. Gowri, J. Jayapriya

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  20. Competition-Derived Relative Reactivity and 3D Electronic-State Analysis of Site- and Facial Selectivity in NaBH4/MeOH Ketone Reductions

    JACS Au · 2026-09-14

    Daimon Sakaguchi, Taisei Kawasaki, Mayu Itakura, Chihiro Tada, Hiroaki Gotoh

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