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    • Philippe Schwaller

    21 results in Authors: Philippe Schwaller

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

    Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

    , Authors: Ryan-Rhys Griffiths, Philippe Schwaller, Alpha Lee
    1,392
    Downloads
    4
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

    , Authors: Giorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond
    747
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Completion of Partial Reaction Equations

    , Authors: Alain C. Vaucher, Philippe Schwaller, Teodoro Laino
    513
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Predicting Enzymatic Reactions with a Molecular Transformer

    , Authors: David Kreutter, Philippe Schwaller, Jean-Louis Reymond
    874
    Downloads
    1
    Citations
    Category: Organic Chemistry
    ,
    Working Paper
    , Title:

    Reaction Classification and Yield Prediction using the Differential Reaction Fingerprint DRFP

    , Authors: Daniel Probst, Philippe Schwaller, Jean-Louis Reymond
    799
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Unsupervised Attention-Guided Atom-Mapping

    , Authors: Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino
    2,540
    Downloads
    8
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

    , Authors: Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H Nair, Philippe Schwaller, Teodoro Laino
    1,670
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Inferring Experimental Procedures from Text-Based Representations of Chemical Reactions

    , Authors: Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H Nair, Anna Iuliano, Teodoro Laino
    579
    Downloads
    1
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

    , Authors: Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee
    3,051
    Downloads
    1
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

    , Authors: Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino
    926
    Downloads
    1
    Citations