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RESEARCH PAPER · Chemistry - A European Journal · 2024

Computer‐Aided Synthesis Planning (CASP) and Machine Learning: Optimizing Chemical Reaction Conditions

Han Yu, Mingjing Deng, Ke Liu, Jia Chen, Yuting Wang, Yongsong Xu, Longyang Dian

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Computer‐Aided Synthesis Planning (CASP) and Machine Learning: Optimizing Chemical Reaction ConditionsOriginalLocal reaction condition optimization via machine learning1Chiral Intelligence: The Artificial Intelligence‐Driven Future of Chiroptical Properties8Resources for Accelerating Medicine Discovery0RSGPT: a generative transformer model for retrosynthesis planning pre-trained on ten billion datapoints10In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design37Approaches to the Interpretation of Machine Learning Models Trained with Big Experimental Kinetic Data: An Example of the Suzuki–Miyaura Reaction0New applications of kinetic data. The development of machine learning kinetic models for the Suzuki—Miyaura reaction0SynCat: molecule-level attention graph neural network for precise reaction classification2Artificial Intelligence in Drug Discovery: Integrative Advances From Data to Therapeutic Innovation13Artificial intelligence-enabled chiral functional materials design4A Virtual Model for Describing Organophosphorus Reactivity: Validation and Application to Virtual Molecule‐Assisted Optimization0Interpretable Small-Sample Deep Learning with Approximate Attribution Enhancement for Atomically Precise Gold Nanoclusters Synthesis0A survey of transformer and LLM-based architectures, workflows, and systems in drug discovery0Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices0Mechanistically Informed Open-World Enzyme Retrieval with a Dual-Tower Graph-Sequence Model0

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  1. Local reaction condition optimization via machine learning

    Journal of Molecular Modeling · 2025-04-23

    Wenhuan Song, Honggang Sun

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  2. Chiral Intelligence: The Artificial Intelligence‐Driven Future of Chiroptical Properties

    ChemPhotoChem · 2025-05-01

    Rafael G. Uceda, Alfonso Gijón, Sandra Míguez‐Lago, Carlos M. Cruz, Luı́s Álvarez de Cienfuegos, Antonio J. Mota, D. Miguel, Juan M. Cuerva

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  3. Resources for Accelerating Medicine Discovery

    Burger's Medicinal Chemistry and Drug Discovery · 2025-05-26

    Maria Cristina Garcia‐Paredes, Pushkar G. Ghanekar, Rachel K. Chambers, Anne‐Marie Dechert Schmitt, Katie L. Cavanagh, Eric M. Woerly

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  4. RSGPT: a generative transformer model for retrosynthesis planning pre-trained on ten billion datapoints

    Nature Communications · 2025-07-31

    Yafeng Deng, Xinda Zhao, Hanyu Sun, Yu Chen, Xiaorui Wang, Xiaorui Wang, Xi Xue, Li Liangning, Jianfei Song, Chang‐Yu Hsieh, Tingjun Hou, Xiandao Pan, Taghrid S. Alomar, Xiangyang Ji, Xiaojian Wang, Xiaojian Wang

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  5. In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design

    Journal of Chemical Information and Modeling · 2025-09-02

    Remco L. van den Broek, Shivam Patel, Gerard J. P. van Westen, Willem Jespers, Woody Sherman

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  6. Approaches to the Interpretation of Machine Learning Models Trained with Big Experimental Kinetic Data: An Example of the Suzuki–Miyaura Reaction

    Kinetics and Catalysis · 2025-10-01

    Alexander F. Schmidt, Anna A. Kurokhtina, Elizaveta V. Larina, Nadezhda A. Lagoda

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  7. New applications of kinetic data. The development of machine learning kinetic models for the Suzuki—Miyaura reaction

    Russian Chemical Bulletin · 2025-11-01

    Alexander F. Schmidt, Anna A. Kurokhtina, Elizaveta V. Larina, Nadezhda A. Lagoda

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  8. SynCat: molecule-level attention graph neural network for precise reaction classification

    Digital Discovery · 2025-11-06

    Phuoc-Chung Van Nguyen, Van-Thinh To, Ngoc-Vi Nguyen Tran, Tieu-Long Phan, Tuyen Ngoc Truong, Thomas Gärtner, Daniel Merkle, Peter Florian Stadler

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  9. Artificial Intelligence in Drug Discovery: Integrative Advances From Data to Therapeutic Innovation

    Drug Development Research · 2026-02-02

    Mohammad Javad Mehran, Sara Mohammadzadeh, Mansoor Bolideei, Rambod Barzigar, Khawaja Husnain Haider, Nasir Jadgal, Yadollah Bahrami

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  10. Artificial intelligence-enabled chiral functional materials design

    Science China Materials · 2026-02-27

    Hongli Zhang, Gang Zou

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  11. A Virtual Model for Describing Organophosphorus Reactivity: Validation and Application to Virtual Molecule‐Assisted Optimization

    Journal of Computational Chemistry · 2026-05-22

    Takayuki Furukawa, Ren Yamada, Satoshi Maeda, Wataru Matsuoka

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  12. Interpretable Small-Sample Deep Learning with Approximate Attribution Enhancement for Atomically Precise Gold Nanoclusters Synthesis

    Molecules · 2026-08-12

    Ziyue You, Yitong Qin, Yubing Gao, Zhengzhi Mu, Fu Liu, Shuzhi Sam Ge

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  13. A survey of transformer and LLM-based architectures, workflows, and systems in drug discovery

    Journal of Computer-Aided Molecular Design · 2026-08-18

    Stefanos Tsimenidis, Εleni Vrochidou, George A. Papakostas

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  14. Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices

    Angewandte Chemie Novit · 2026-08-28

    Niklas Hölter, Felix Katzenburg, Florian Boser, Frank Glorius

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  15. Mechanistically Informed Open-World Enzyme Retrieval with a Dual-Tower Graph-Sequence Model

    Journal of Chemical Information and Modeling · 2026-09-08

    Siyuan Wang, Dan Wang, Ying Ren, Xi Chen

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