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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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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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Concordant chemical reaction networks [PDF]
Mathematical Biosciences, 2012 We describe a large class of chemical reaction networks, those endowed with a subtle structural property called concordance. We show that the class of concordant networks coincides precisely with the class of networks which, when taken with any weakly monotonic kinetics, invariably give rise to kinetic systems that are injective --- a quality that ...
Shinar, Guy, Feinberg, Martin
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Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction [PDF]
ACS Central Science, 2018 Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: Given reactants and reagents, predict the products.
P. Schwaller +5 more
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Chemical Physics Letters, 1993 Abstract Forward scattering of the products of direct exoergic atom transfer reactions is proposed as an indication for a peripheral attraction: a reaction in which an atom at the periphery of the reactants is abstracted. Model computations for the O( 1 D) + N 2 O reaction are used to illustrate the proposed mechanism. The opacity function has a peak
Bennun, M +3 more
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