“…81 ****** By analysing reactions gathered in Reaxys database, Grzybowski and his team found that new classes of chemical reactions have grown at most linearly from 1900 up to 2016. 81 They also found that the number of new classes of reactions becoming popular, that is frequently used to wire the chemical space, has been very small for the period studied. Their results show a core of popular reactions classes.…”
Section: Exponential Wiring Through Reactionsmentioning
confidence: 99%
“…Their results show a core of popular reactions classes. The top 10 of these preferred reactions, arranged in decreasing order is: 81 1. Amide synthesis from carboxylic acid and amine.…”
Section: Exponential Wiring Through Reactionsmentioning
confidence: 99%
“…98 Aer WW1, chemistry decentralised from Germany and other nations accommodated their research and production infrastructures to this new scheme, for instance the USA. 98 Interestingly, WWs have not permanently affected the expansion of the chemical space, as aer these events, chemical production recovered and returned to its 4.3% annual growth {{{{{{{The important role of organic chemistry in the evolution of the chemical space indicates that Grzybowski's results 18,65,81 on the organic chemistry side of the chemical space are likely representative of the whole chemical space. rate (Fig.…”
Section: The Toll Of World Wars Upon Production Of Chemicalsmentioning
confidence: 99%
“…A reaction centre is made by the atoms and bonds undergoing changes in a chemical reaction. 81,121 This model would shed light on the future shape of the chemical space under the current preferences for amide formation reactions, alkylation of alcohols or phenols and the other classes of reactions constituting the current preferred toolkit of chemical transformations.…”
Section: Dynamical Models For Directed Hypergraphsmentioning
confidence: 99%
“…Nevertheless, this exponential growth of single reactions does not necessarily lead to an exponential growth of classes of chemical reactions. 81 ************By a class of chemical reactions I mean, for instance, Diels–Alder reaction.…”
Chemical space entails substances endowed with a notion of nearness that comes in two flavours: similarity and synthetic reachability. What is the maximum size for the chemical space? Is there...
“…81 ****** By analysing reactions gathered in Reaxys database, Grzybowski and his team found that new classes of chemical reactions have grown at most linearly from 1900 up to 2016. 81 They also found that the number of new classes of reactions becoming popular, that is frequently used to wire the chemical space, has been very small for the period studied. Their results show a core of popular reactions classes.…”
Section: Exponential Wiring Through Reactionsmentioning
confidence: 99%
“…Their results show a core of popular reactions classes. The top 10 of these preferred reactions, arranged in decreasing order is: 81 1. Amide synthesis from carboxylic acid and amine.…”
Section: Exponential Wiring Through Reactionsmentioning
confidence: 99%
“…98 Aer WW1, chemistry decentralised from Germany and other nations accommodated their research and production infrastructures to this new scheme, for instance the USA. 98 Interestingly, WWs have not permanently affected the expansion of the chemical space, as aer these events, chemical production recovered and returned to its 4.3% annual growth {{{{{{{The important role of organic chemistry in the evolution of the chemical space indicates that Grzybowski's results 18,65,81 on the organic chemistry side of the chemical space are likely representative of the whole chemical space. rate (Fig.…”
Section: The Toll Of World Wars Upon Production Of Chemicalsmentioning
confidence: 99%
“…A reaction centre is made by the atoms and bonds undergoing changes in a chemical reaction. 81,121 This model would shed light on the future shape of the chemical space under the current preferences for amide formation reactions, alkylation of alcohols or phenols and the other classes of reactions constituting the current preferred toolkit of chemical transformations.…”
Section: Dynamical Models For Directed Hypergraphsmentioning
confidence: 99%
“…Nevertheless, this exponential growth of single reactions does not necessarily lead to an exponential growth of classes of chemical reactions. 81 ************By a class of chemical reactions I mean, for instance, Diels–Alder reaction.…”
Chemical space entails substances endowed with a notion of nearness that comes in two flavours: similarity and synthetic reachability. What is the maximum size for the chemical space? Is there...
Organic‐chemical literature encompasses large numbers of catalysts and reactions they can effect. Many of these examples are published merely to document the catalysts’ scope but do not necessarily guarantee that a given catalyst is “optimal” – in terms of yield or enantiomeric excess – for a particular reaction. This paper describes a Machine Learning model that aims to improve such catalyst‐reaction assignments based on the carefully curated literature data. As we show here for the case of asymmetric magnesium catalysis, this model achieves relatively high accuracy and offers out of‐the‐box predictions successfully validated by experiment, e.g., in synthetically demanding asymmetric reductions or Michael additions.
Organic‐chemical literature encompasses large numbers of catalysts and reactions they can effect. Many of these examples are published merely to document the catalysts’ scope but do not necessarily guarantee that a given catalyst is “optimal” – in terms of yield or enantiomeric excess – for a particular reaction. This paper describes a Machine Learning model that aims to improve such catalyst‐reaction assignments based on the carefully curated literature data. As we show here for the case of asymmetric magnesium catalysis, this model achieves relatively high accuracy and offers out of‐the‐box predictions successfully validated by experiment, e.g., in synthetically demanding asymmetric reductions or Michael additions.
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