Search Results for author: Marwin Segler

Found 11 papers, 6 papers with code

Re-evaluating Retrosynthesis Algorithms with Syntheseus

1 code implementation30 Oct 2023 Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler

The planning of how to synthesize molecules, also known as retrosynthesis, has been a growing focus of the machine learning and chemistry communities in recent years.

Benchmarking Multi-step retrosynthesis +1

Retro-fallback: retrosynthetic planning in an uncertain world

no code implementations13 Oct 2023 Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Marwin Segler, José Miguel Hernández-Lobato

Retrosynthesis is the task of proposing a series of chemical reactions to create a desired molecule from simpler, buyable molecules.

Retrosynthesis

RetroBridge: Modeling Retrosynthesis with Markov Bridges

no code implementations30 Aug 2023 Ilia Igashov, Arne Schneuing, Marwin Segler, Michael Bronstein, Bruno Correia

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule.

Multi-step retrosynthesis Retrosynthesis +1

Are VAEs Bad at Reconstructing Molecular Graphs?

no code implementations4 May 2023 Hagen Muenkler, Hubert Misztela, Michal Pikusa, Marwin Segler, Nadine Schneider, Krzysztof Maziarz

Many contemporary generative models of molecules are variational auto-encoders of molecular graphs.

Retrosynthetic Planning with Dual Value Networks

1 code implementation31 Jan 2023 Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu

Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design.

Drug Discovery Multi-step retrosynthesis +2

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

2 code implementations26 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 molecular representation +1

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.

Retrosynthesis

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