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12/21/2020
Barking up the right tree: an approach to search over molecule synthesis DAGs
When designing new molecules with particular properties, it is not only ...
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11/25/2020
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design
De novo molecule generation often results in chemically unfeasible molec...
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12/30/2019
World Programs for Model-Based Learning and Planning in Compositional State and Action Spaces
Some of the most important tasks take place in environments which lack c...
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06/12/2019
A Model to Search for Synthesizable Molecules
Deep generative models are able to suggest new organic molecules by gene...
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11/22/2018
GuacaMol: Benchmarking Models for De Novo Molecular Design
De novo design seeks to generate molecules with required property profil...
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05/23/2018
Predicting Electron Paths
Chemical reactions can be described as the stepwise redistribution of el...
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08/14/2017
Learning to Plan Chemical Syntheses
From medicines to materials, small organic molecules are indispensable f...
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01/05/2017