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California Agriculture, 1961 California Agriculture - All ...
California Agriculture
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Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling. [PDF]
Journal of Physical Chemistry Letters, 2021 The electromagnetic field in an optical cavity can dramatically modify and even control chemical reactivity via vibrational strong coupling (VSC). Since the typical vibration and cavity frequencies are considerably larger than thermal energy, it is ...
Pei-Yun Yang, Jianshu Cao
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Controlling biomolecular condensates via chemical reactions [PDF]
Journal of the Royal Society Interface, 2021 Biomolecular condensates are small droplets forming spontaneously in biological cells through phase separation. They play a role in many cellular processes, but it is unclear how cells control them.
Jan Kirschbaum, David Zwicker
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Bayesian Optimization for Chemical Reactions.
Chimia (Basel), 2023 Reaction optimization is challenging and traditionally delegated to domain experts who iteratively propose increasingly optimal experiments. Problematically, the reaction landscape is complex and often requires hundreds of experiments to reach ...
Jeff Guo, Bojana Ranković, P. Schwaller
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Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
Science Advances, 2021 RXNmapper constructs coherent atom-mapping rules from raw chemical reactions using unsupervised training of neural networks. Humans use different domain languages to represent, explore, and communicate scientific concepts.
P. Schwaller +4 more
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Mapping the space of chemical reactions using attention-based neural networks [PDF]
Nature Machine Intelligence, 2020 Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms. Reaction classes facilitate the communication of complex concepts and efficient navigation through chemical reaction space.
P. Schwaller +6 more
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Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits [PDF]
Journal of Chemical Information and Modeling, 2020 The central challenge in automated synthesis planning is to be able to generate and predict outcomes of a diverse set of chemical reactions. In particular, in many cases, the most likely synthesis pathway cannot be applied due to additional constraints ...
Mikolaj Sacha +4 more
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Advanced Energy & Sustainability Research, 2021 Zinc (Zn)‐based aqueous battery‐supercapacitor hybrid (BSH) devices are considered promising energy storage devices benefiting from their high energy and power densities, low‐cost, safety, and environmental benignity.
Hongjun Park, Raj Kumar Bera, Ryong Ryoo
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Machine learning activation energies of chemical reactions
WIREs Computational Molecular Science, 2021 Application of machine learning (ML) to the prediction of reaction activation barriers is a new and exciting field for these algorithms. The works covered here are specifically those in which ML is trained to predict the activation energies of ...
Toby Lewis‐Atwell +2 more
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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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