Papers citing Reaction classification and yield prediction using the differential reaction fingerprint DRFP
3DReact: Geometric Deep Learning for Chemical Reactions
arXiv (Cornell University) · 2023
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Rubén Laplaza, Andreas Krause, Clémence Corminbœuf
Read original paper ↗ ·Mining Large-Scale Knowledge Graphs for Chemical Reaction Fingerprints
IEEE International Conference on Big Data (BigData) · 2023
Blake Blumenfeld Gaines, Minghu Song, Jinbo Bi
Read original paper ↗ ·Automatic orbital pair selection for multi-level local coupled-cluster based on orbital maps
ChemRxiv · 2023
Lukas Lampe, Johannes Neugebauer
Read original paper ↗ ·When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges
Journal of Chemical Information and Modeling · 2023
Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor V. Tetko
Read original paper ↗ ·Benchmarking machine-readable vectors of chemical reactions on computed activation barriers
Digital Discovery · 2024
Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clémence Corminbœuf
Read original paper ↗ ·Discrete and mixed-variable experimental design with surrogate-based approach
Digital Discovery · 2024
Mengjia Zhu, Austin M. Mroz, Lingfeng Gui, Kim E. Jelfs, Alberto Bemporad, Ehecatl Antonio del Rio‐Chanona, Ye Seol Lee
Read original paper ↗ ·Generating a skeleton reaction network for reactions of large-scale ReaxFF MD pyrolysis simulations based on a machine learning predicted reaction class
Physical Chemistry Chemical Physics · 2024
Shanwen Yang, Xiaoxia Li, Mo Zheng, Chunxing Ren, Li Jiang Guo
Read original paper ↗ ·Investigating the reliability and interpretability of machine learning frameworks for chemical retrosynthesis
Digital Discovery · 2024
Friedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio‐Chanona, Dongda Zhang
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
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
Javier Emilio Alfonso Ramos, Rebecca M. Neeser, Thijs Stuyver
Read original paper ↗ ·Leveraging large language models for predictive chemistry
Nature Machine Intelligence · 2024
Kevin Maik Jablonka, Philippe Schwaller, Andres Ortega‐Guerrero, Berend Smit
Read original paper ↗ ·Prediction of chemical reaction yields with large-scale multi-view pre-training
Journal of Cheminformatics · 2024
Runhan Shi, Gufeng Yu, Xiaohong Huo, Yang Yang
Read original paper ↗ ·Self-Supervised Contrastive Molecular Representation Learning with a Chemical Synthesis Knowledge Graph
Journal of Chemical Information and Modeling · 2024
Jiancong Xie, Yi Wang, Jiahua Rao, Shuangjia Zheng, Yuedong Yang
Read original paper ↗ ·AutoTemplate: Enhancing Chemical Reaction Datasets forMachine Learning Applications in Organic Chemistry
ChemRxiv · 2024
Lung-Yi Chen, Yi‐Pei Li
Read original paper ↗ ·Exploring Chemical Reaction Space with Machine Learning Models: Representation and Feature Perspective
Journal of Chemical Information and Modeling · 2024
Yuheng Ding, Bo Qiang, Qixuan Chen, Yiqiao Liu, Liangren Zhang, Zhenming Liu
Read original paper ↗ ·Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
ChemRxiv · 2024
Tieu-Long Phan, Klaus Weinbauer, Thomas Gärtner, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Peter Florian Stadler
Read original paper ↗ ·Machine Learning-Based Yield Prediction for First-Row Transition Metal Catalyzed Cross-Coupling Reactions
Research Square · 2024
C. Rajalakshmi, Vivek Vijay, Abhirami Vijayakumar, Parvathi Santhoshkumar, John B Kottooran, Ann Miriam Abraham, Krishnaveni G, C. S. Anjanakutty, Binuja Varghese, Vibin Ipe Thomas
Read original paper ↗ ·A general model for predicting enzyme functions based on enzymatic reactions
Journal of Cheminformatics · 2024
Wenjia Qian, Xiaorui Wang, Yu Kang, Peichen Pan, Tingjun Hou, Chang‐Yu Hsieh
Read original paper ↗ ·Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
Research Square · 2024
Tieu-Long Phan, Klaus Weinbauer, Thomas Gärtner, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Peter Florian Stadler
Read original paper ↗ ·ORDerly: Data Sets and Benchmarks for Chemical Reaction Data
Journal of Chemical Information and Modeling · 2024
Daniel S. Wigh, Joe Arrowsmith, Alexander Pomberger, Kobi Felton, Alexei A. Lapkin
Read original paper ↗ ·Artificial intelligence-based parametrization of Michaelis–Menten maximal velocity: Toward in silico New Approach Methodologies (NAMs)
Research Square · 2024
Achilleas Karakoltzidis, Spyros Karakitsios, Dimosthenis Andreas Sarigiannis
Read original paper ↗ ·REME: an integrated platform for reaction enzyme mining and evaluation
Nucleic Acids Research · 2024
Zhenkun Shi, Dehang Wang, Yang Li, Rui Deng, Jiawei Lin, Cui Liu, Haoran Li, Ruoyu Wang, Muqiang Zhao, Zhitao Mao, Qianqian Yuan, Xiaoping Liao, Hongwu Ma
Read original paper ↗ ·Leveraging Language Model Multitasking To Predict C–H Borylation Selectivity
Journal of Chemical Information and Modeling · 2024
Ruslan Kotlyarov, Konstantinos Papachristos, Geoffrey P. F. Wood, Jonathan M. Goodman
Read original paper ↗ ·POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles
Molecular Pharmaceutics · 2024
Josef Kehrein, Alex Bunker, Robert Luxenhofer
Read original paper ↗ ·Completion of partial chemical equations
Machine Learning Science and Technology · 2024
Federico Zipoli, Zeineb Ayadi, Philippe Schwaller, Teodoro Laino, Alain C. Vaucher
Read original paper ↗ ·Deep Kernel learning for reaction outcome prediction and optimization
Communications Chemistry · 2024
Sukriti Singh, José Miguel Hernández-Lobato
Read original paper ↗ ·Machine Learning Algorithm Guides Catalyst Choices for Magnesium‐Catalyzed Asymmetric Reactions
Angewandte Chemie · 2024
Paulina Baczewska, Michał Kulczykowski, Bartosz K. Zambroń, Joanna A. Jaszczewska‐Adamczak, Zbigniew Pakulski, Rafał Roszak, Bartosz A. Grzybowski, Jacek Młynarski
Read original paper ↗ ·Machine Learning Algorithm Guides Catalyst Choices for Magnesium‐Catalyzed Asymmetric Reactions
Angewandte Chemie International Edition · 2024
Paulina Baczewska, Michał Kulczykowski, Bartosz K. Zambroń, Joanna A. Jaszczewska‐Adamczak, Zbigniew Pakulski, Rafał Roszak, Bartosz A. Grzybowski, Jacek Młynarski
Read original paper ↗ ·AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry
Journal of Cheminformatics · 2024
Lung-Yi Chen, Yi‐Pei Li
Read original paper ↗ ·Molecular set representation learning
Nature Machine Intelligence · 2024
Maria Boulougouri, Pierre Vandergheynst, Daniel Probst
Read original paper ↗ ·3DReact: Geometric Deep Learning for Chemical Reactions
Journal of Chemical Information and Modeling · 2024
Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Rubén Laplaza, Andreas Krause, Clémence Corminbœuf
Read original paper ↗ ·Reaction rebalancing: a novel approach to curating reaction databases
Journal of Cheminformatics · 2024
Tieu-Long Phan, Klaus Weinbauer, Thomas Gärtner, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Peter Florian Stadler
Read original paper ↗ ·Path Toward High-Throughput Synthesis Planning via Performance Benchmarking
ChemRxiv · 2024
Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna, Sridhar Vuyyuru, Jeyaraman Soundararajan, Ilia Vorontcov, Andrew T. Girvin, Amin Mannaa, Maya Choudhury, Hailey Fox, Mihir Bafna, Eduardo Luiggi Lopez, Hugo Hernandez, Jennifer P King, Thierry Masquelin, Sam Michael, Alexander G. Godfrey, Gergely Zahoránszky-Köhalmi
Read original paper ↗ ·EnzChemRED, a rich enzyme chemistry relation extraction dataset
Scientific Data · 2024
Po‐Ting Lai, Elisabeth Coudert, Lucila Aimo, Kristian B. Axelsen, Lionel Breuza, Edouard de Castro, Marc Feuermann, Anne Morgat, Lucille Pourcel, Ivo Pedruzzi, Sylvain Poux, Nicole Redaschi, Catherine Rivoire, Anastasia Sveshnikova, Chih-Hsuan Wei, Robert Leaman, Ling Luo, Zhiyong Lu, Alan James Bridge
Read original paper ↗ ·Machine learning-guided strategies for reaction conditions design and optimization
Beilstein Journal of Organic Chemistry · 2024
Lung-Yi Chen, Yi‐Pei Li
Read original paper ↗ ·High-throughput experimentation and machine learning-promoted synthesis of α-phosphoryloxy ketones via Ru-catalyzed P(O)O-H insertion reactions of sulfoxonium ylides
Science China Chemistry · 2024
Lin Kun An, Jingyuan Liu, Yougen Xu, Haiting Wu, Yating Chen, Yan Zhang, Lebin Su, Xiaodan Zhao, Kuangbiao Liao
Read original paper ↗ ·Automatic Orbital Pair Selection for Multilevel Local Coupled-Cluster Based on Orbital Maps
Journal of Chemical Theory and Computation · 2024
Lukas Lampe, Johannes Neugebauer
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
Dongzhi Li, Xue‐Qing Gong
Read original paper ↗ ·Machine learning applications for thermochemical and kinetic property prediction
Reviews in Chemical Engineering · 2024
Lowie Tomme, Yannick Ureel, Maarten R. Dobbelaere, István Lengyel, Florence H. Vermeire, Christian Victor Stevens, Kevin M. Van Geem
Read original paper ↗ ·Recent Advancements in the Application of Artificial Intelligence in Drug Molecular Generation and Synthesis Planning
Pharmaceutical Fronts · 2024
Buyong Ma, Yiguo Wang, Xingzi Li, Chang Shen, Hao Lin, Chenxi Du, Shanlin Yang, Ruoqing Zeng, Xuyang Tang, Jinglei Hu, Yukun Yang, Jingwen Wang, Jiawei Zhu, X. Y. Shan, Yu Zhang, Jiaqing Hu
Read original paper ↗ ·Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions
Theoretical Chemistry Accounts · 2024
C. Rajalakshmi, Vivek Vijay, Abhirami Vijayakumar, Shajila Salim, Sherin Susan Cherian, Parvathi Santhoshkumar, John B Kottooran, Ann Miriam Abraham, G. Krishnaveni, C. S. Anjanakutty, Binuja Varghese, Vibin Ipe Thomas
Read original paper ↗ ·Revolutionizing Enzyme Turnover Predictions with Non-Binary Reaction Fingerprints and AI
IEEE International Conference on Bioinformatics and Biomedicine (BIBM) · 2024
Jibin Cheng, Cheng Chen, Guishan Cui, Haitao Jiang, Xuefeng Cui
Read original paper ↗ ·Language Models for Predicting Organic Synthesis Procedures
Applied Sciences · 2024
Mantas Vaškevičius, Jurgita Kapočiūtė-Dzikienė
Read original paper ↗ ·EnzymeCAGE: A Geometric Foundation Model for Enzyme Retrieval with Evolutionary Insights
bioRxiv (Cold Spring Harbor Laboratory) · 2024
Yong Liu, Chenqing Hua, Tao Zeng, Jiahua Rao, Zhongyue Zhang, Ruibo Wu, Connor W. Coley, Shuangjia Zheng
Read original paper ↗ ·AI-driven parametrization of Michaelis–Menten maximal velocity: Advancing in silico new approach methodologies (NAMs)
NAM journal. · 2025
Achilleas Karakoltzidis, Spyros Karakitsios, Dimosthenis Andreas Sarigiannis
Read original paper ↗ ·BatGPT-Chem: A Foundation Large Model for Chemical Engineering
Research · 2025
Yifei Yang, Runhan Shi, Zuchao Li, Shu Jiang, Bao‐Liang Lu, Qibin Zhao, Yang Yang, Hai Zhao
Read original paper ↗ ·Commit: Reaction classification and yield prediction using the differential reaction fingerprint DRFP
Digital Discovery · 2025
Daniel Probst
Read original paper ↗ ·SymChemAI: A Symbolically Informed Neural Network for Physicochemical Modeling of Reaction Systems
E3S Web of Conferences · 2025
Souad Tayane, Jaafar Gaber
Read original paper ↗ ·The physics-AI dialogue in drug design
RSC Medicinal Chemistry · 2025
Pablo Andrés Vargas-Rosales, Amedeo Caflisch
Read original paper ↗ ·CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions
Journal of Cheminformatics · 2025
Zishuo Zeng, Jin Guo, Jiao Jin, Xiaozhou Luo
Read original paper ↗ ·