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Marwin H. S. Segler

Barking up the right tree: an approach to search over molecule synthesis DAGs

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Dec 21, 2020
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RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design

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Nov 25, 2020
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World Programs for Model-Based Learning and Planning in Compositional State and Action Spaces

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Dec 30, 2019
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A Model to Search for Synthesizable Molecules

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Jun 12, 2019
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GuacaMol: Benchmarking Models for De Novo Molecular Design

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Nov 22, 2018
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Predicting Electron Paths

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May 23, 2018
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Learning to Plan Chemical Syntheses

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Aug 14, 2017
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Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks

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Jan 05, 2017
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Modelling Chemical Reasoning to Predict Reactions

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Aug 25, 2016
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