Výsledky vyhledávání - "Waller, Mark"

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Autor: Segler, Marwin H. S., Preuss, Mike, Waller, Mark P.

Publikováno v: Nature 555 (2018), 604-610

From medicines to materials, small organic molecules are indispensable for human well-being. To plan their syntheses, chemists employ a problem solving technique called retrosynthesis. In retrosynthesis, target molecules are recursively transformed i

Externí odkaz: http://arxiv.org/abs/1708.04202

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Towards 'AlphaChem': Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies

Autor: Segler, Marwin, Preuß, Mike, Waller, Mark P.

Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for example drugs, agro- and fine chemicals. In retrosynthesis, a search tree is built by analysing molecules recursively and dissecting them into simpler molecular bu

Externí odkaz: http://arxiv.org/abs/1702.00020

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Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks

Autor: Segler, Marwin H. S., Kogej, Thierry, Tyrchan, Christian, Waller, Mark P.

In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structur

Externí odkaz: http://arxiv.org/abs/1701.01329

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Modelling Chemical Reasoning to Predict Reactions

Autor: Segler, Marwin H. S., Waller, Mark P.

Publikováno v: Chem. Eur. J. 2017, 23, 6118-6128

The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as finding missing

Externí odkaz: http://arxiv.org/abs/1608.07117

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Experiential learning, beliefs, and technology integration among teachers in an urban public school district

Autor: Waller, Mark W.

Thesis (Ed.D.) -- Central Connecticut State University, 2007.
Thesis advisor: Karen Beyard. "... in partial fulfillment of the requirements for the degree of Doctor of Education." Includes bibliographical references (leaves 134-163). Also availa

Externí odkaz: http://www.consuls.org/record=b2842575

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