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RESEARCH PAPER · IEEE Access · 2021

When SMILES Smiles, Practicality Judgment and Yield Prediction of Chemical Reaction via Deep Chemical Language Processing

Shu Jiang, Zhuosheng Zhang, Hai Zhao, Jiangtong Li, Yang Yang, Bao‐Liang Lu, Ning Xia

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42 direct citing works

When SMILES Smiles, Practicality Judgment and Yield Prediction of Chemical Reaction via Deep Chemical Language ProcessingOriginalA transfer learning protocol for chemical catalysis using a recurrent neural network adapted from natural language processing37Molecule Generation for Drug Discovery with New Transformer Architecture2Machine intelligence for chemical reaction space124Unified Deep Learning Model for Multitask Reaction Predictions with Explanation129Software tools for green and sustainable chemistry25Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation17SELFIES and the future of molecular string representations261Open data and algorithms for open science in AI-driven molecular informatics27An automatic crop yield prediction framework designed with two-stage classifiers: a meta-heuristic approach22Prediction of Organic Chemical Reactions Using Cyclical Learning Rate Based Long-Short Term Memory1When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges64Advances in machine learning with chemical language models in molecular property and reaction outcome predictions29Prediction of chemical reaction yields with large-scale multi-view pre-training30AutoTemplate: Enhancing Chemical Reaction Datasets forMachine Learning Applications in Organic Chemistry1Exploring Chemical Reaction Space with Machine Learning Models: Representation and Feature Perspective26Transfer learning for Heterocycle Synthesis Prediction0Completion of partial chemical equations3AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry25Event‐triggered adaptive neural network‐based optimal control of strictly feedback switched nonlinear systems with state constraints1Comparing SMILES and SELFIES tokenization for enhanced chemical language modeling43BatGPT-Chem: A Foundation Large Model for Chemical Engineering19Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond6Multi‐modal Homogeneous Chemical Reaction Performance Prediction with Graph and Chemical Language Information7YieldFCP: Enhancing Reaction Yield Prediction via Fine-grained Cross-modal Pre-training6Developing Pharmaceutically Relevant Pd-Catalyzed C–N Coupling Reactivity Models Leveraging High-Throughput Experimentation23log-RRIM: Yield Prediction via Local-to-Global Reaction Representation Learning and Interaction Modeling1Transfer Learning for Heterocycle Retrosynthesis3Optimizing Model Learning Performance on a Challenging Heck Reaction Yield Data Set2Proto-Yield: An Uncertainty-Aware Prototype Network for Yield Prediction in Real-world Chemical Reactions1Chemical Language Model Applications in Medicinal Chemistry0

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  2. Molecule Generation for Drug Discovery with New Transformer Architecture

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  4. Unified Deep Learning Model for Multitask Reaction Predictions with Explanation

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  5. Software tools for green and sustainable chemistry

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  6. Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation

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  7. SELFIES and the future of molecular string representations

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  8. Open data and algorithms for open science in AI-driven molecular informatics

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    Henning Otto Brinkhaus, Kohulan Rajan, Jonas Schaub, Achim Zielesny, Christoph Steinbeck

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  9. An automatic crop yield prediction framework designed with two-stage classifiers: a meta-heuristic approach

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  10. Prediction of Organic Chemical Reactions Using Cyclical Learning Rate Based Long-Short Term Memory

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

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  12. Advances in machine learning with chemical language models in molecular property and reaction outcome predictions

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  13. Prediction of chemical reaction yields with large-scale multi-view pre-training

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  14. AutoTemplate: Enhancing Chemical Reaction Datasets forMachine Learning Applications in Organic Chemistry

    ChemRxiv · 2024-03-15

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

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  16. Transfer learning for Heterocycle Synthesis Prediction

    ChemRxiv · 2024-05-05

    Ewa Wieczorek, Joshua W. Sin, Matthew T. O. Holland, Liam Wilbraham, Victor S. Perez, Anthony R Bradley, Dominik Miketa, Paul E. Brennan, Fernanda Duarte

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  17. Completion of partial chemical equations

    Machine Learning Science and Technology · 2024-06-01

    Federico Zipoli, Zeineb Ayadi, Philippe Schwaller, Teodoro Laino, Alain C. Vaucher

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  18. AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry

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  19. Event‐triggered adaptive neural network‐based optimal control of strictly feedback switched nonlinear systems with state constraints

    International Journal of Robust and Nonlinear Control · 2024-08-26

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  20. Comparing SMILES and SELFIES tokenization for enhanced chemical language modeling

    Scientific Reports · 2024-10-23

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  21. BatGPT-Chem: A Foundation Large Model for Chemical Engineering

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    Yifei Yang, Runhan Shi, Zuchao Li, Shu Jiang, Bao‐Liang Lu, Qibin Zhao, Yang Yang, Hai Zhao

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

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

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

    Chinese Journal of Chemistry · 2025-02-20

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  24. YieldFCP: Enhancing Reaction Yield Prediction via Fine-grained Cross-modal Pre-training

    Artificial Intelligence Chemistry · 2025-03-01

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  25. Developing Pharmaceutically Relevant Pd-Catalyzed C–N Coupling Reactivity Models Leveraging High-Throughput Experimentation

    Journal of the American Chemical Society · 2025-05-29

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

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

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  27. Transfer Learning for Heterocycle Retrosynthesis

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  28. Optimizing Model Learning Performance on a Challenging Heck Reaction Yield Data Set

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

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  30. Chemical Language Model Applications in Medicinal Chemistry

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