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    • Samuel Genheden

    10 results in Authors: Samuel Genheden

    Category: Analytical Chemistry
    ,
    Working Paper
    , Title:

    Fast Prediction of Distances Between Synthetic Routes with Deep Learning

    , Authors: Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

    300
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Clustering of Synthetic Routes Using Tree Edit Distance

    , Authors: Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

    416
    Downloads
    1
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

    , Authors: Mads Koerstz, Samuel Genheden, Ola Engkvist, Jan H. Jensen, Esben Jannik Bjerrum

    319
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    A Quick Policy to Filter Reactions Based on Feasibility in AI-Guided Retrosynthetic Planning

    , Authors: Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

    666
    Downloads
    1
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    PaRoutes: a framework for benchmarking retrosynthesis route predictions

    , Authors: Samuel Genheden, Esben Bjerrum

    632
    Downloads
    1
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    PySMILESUtils – Enabling deep learning with the SMILES chemical language

    , Authors: Esben Bjerrum, Tobias Rastemo, Ross Irwin, Christos Kannas, Samuel Genheden

    1,525
    Downloads
    1
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

    , Authors: Samuel Genheden, Amol Thakkar, Veronika Chadimova, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

    1,457
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

    , Authors: Christos Kannas, Amol Thakkar, Esben Bjerrum, Samuel Genheden

    637
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

    , Authors: Samuel Genheden, Per-Ola Norrby, Ola Engkvist

    473
    Downloads
    Category: Organic Chemistry
    ,
    Working Paper
    , Title:

    Prediction of the chemical context for Buchwald-Hartwig coupling reactions

    , Authors: Samuel Genheden, Agnes Mårdh, Gustav Lahti, Ola Engkvist, Simon Olsson, Thierry Kogej

    374
    Downloads