Search Results for author: Marwin Segler

Found 6 papers, 4 papers with code

Molecular representation learning with language models and domain-relevant auxiliary tasks

1 code implementation26 Nov 2020 Benedek Fabian, Thomas Edlich, Héléna Gaspar, Marwin Segler, Joshua Meyers, Marco Fiscato, Mohamed Ahmed

We apply a Transformer architecture, specifically BERT, to learn flexible and high quality molecular representations for drug discovery problems.

Drug Discovery Representation Learning

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

no code implementations31 Jan 2017 Marwin Segler, Mike Preuß, Mark P. Waller

Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for example drugs, agro- and fine chemicals.

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