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Translated Chemical Reaction Networks [PDF]
Bulletin of Mathematical Biology, 2014 Many biochemical and industrial applications involve complicated networks of simultaneously occurring chemical reactions. Under the assumption of mass action kinetics, the dynamics of these chemical reaction networks are governed by systems of polynomial ordinary differential equations.
Johnston, Matthew D.
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Encyclopedia of Wireless Networks, 2014 Citation: 'chemical reaction' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.C01033 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
Karen Timberlake
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Root-aligned SMILES: a tight representation for chemical reaction prediction [PDF]
Chemical Science, 2022 Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation problem, where ...
Zipeng Zhong +8 more
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Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks [PDF]
Journal of Chemical Theory and Computation, 2022 Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-source, extensible framework for explorations of chemical reaction ...
Jan P. Unsleber +2 more
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Circuit Theory for Chemical Reaction Networks [PDF]
Physical Review X, 2022 We lay the foundation of a circuit theory for chemical reaction networks. Chemical reactions are grouped into chemical modules solely characterized by their current-concentration characteristic, as electrical devices by their current-voltage (I-V) curve ...
Francesco Avanzini +2 more
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A Brief Introduction to Chemical Reaction Optimization
Chemical Reviews, 2023 From the start of a synthetic chemist’s training, experiments are conducted based on recipes from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist to develop practical skills and some chemical intuition.
C. Taylor +8 more
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Machine intelligence for chemical reaction space
WIREs Computational Molecular Science, 2022 Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological advances and more sustainable processes.
P. Schwaller +6 more
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Uncertainty-aware prediction of chemical reaction yields with graph neural networks
Journal of Cheminformatics, 2022 In this paper, we present a data-driven method for the uncertainty-aware prediction of chemical reaction yields. The reactants and products in a chemical reaction are represented as a set of molecular graphs.
Y. Kwon +3 more
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Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network [PDF]
Journal of Physical Chemistry A, 2020 Chemical reactions occur in energy, environmental, biological, and many other natural systems, and the inference of the reaction networks is essential to understand and design the chemical processes in engineering and life sciences.
Weiqi Ji, Sili Deng
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Process Intensification in Chemical Reaction Engineering
Processes, 2022 In the present review article, the definitions and the most advanced findings within Process Intensification are collected and discussed. The intention is to give the readers the basic concepts, fixing the syllabus, as well as some relevant application ...
S. Haase, P. Tolvanen, V. Russo
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