Search Results - Katzberger, Paul

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  1. 1
    A general graph neural network based implicit solvation model for organic molecules in water

    A general graph neural network based implicit solvation model for organic molecules in water by Katzberger, Paul, Riniker, Sereina

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  2. 2
    Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations

    Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations by Katzberger, Paul, Riniker, Sereina

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  3. 3
    Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models

    Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models by Moret, Michael, Grisoni, Francesca, Katzberger, Paul, Schneider, Gisbert

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  4. 4
    Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

    Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings by Braun, Jessica, Katzberger, Paul, Landrum, Gregory A., Riniker, Sereina

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  5. 5
    lwreg: A Lightweight System for Chemical Registration and Data Storage

    lwreg: A Lightweight System for Chemical Registration and Data Storage by Landrum, Gregory A., Braun, Jessica, Katzberger, Paul, Lehner, Marc T., Riniker, Sereina

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  6. 6
    Probing the Stability of a β‑Hairpin Scaffold after Desolvation

    Probing the Stability of a β‑Hairpin Scaffold after Desolvation by Benzenberg, Lukas R., Katzberger, Paul, Wu, Ri, Metternich, Jonas B., Riniker, Sereina, Zenobi, Renato

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  7. 7
    Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage

    Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage by Stoyanova, Raya, Katzberger, Paul Maximilian, Komissarov, Leonid, Khadhraoui, Aous, Sach-Peltason, Lisa, Groebke Zbinden, Katrin, Schindler, Torsten, Manevski, Nenad

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  8. 8
    DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy

    DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy by Lehner, Marc T., Katzberger, Paul, Maeder, Niels, Landrum, Gregory A., Riniker, Sereina

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  9. 9
    DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment

    DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment by Lehner, Marc T., Katzberger, Paul, Maeder, Niels, Schiebroek, Carl C.G., Teetz, Jakob, Landrum, Gregory A., Riniker, Sereina

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  10. 10
    Influence of the Fluorophore Mobility on Distance Measurements by Gas-Phase FRET

    Influence of the Fluorophore Mobility on Distance Measurements by Gas-Phase FRET by Metternich, Jonas B., Katzberger, Paul, Kamenik, Anna S., Tiwari, Prince, Wu, Ri, Riniker, Sereina, Zenobi, Renato

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  11. 11
    Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations

    Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations by Katzberger, Paul, Riniker, Sereina

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  12. 12
    DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment

    DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment by Lehner, Marc T, Katzberger, Paul, Maeder, Niels, Schiebroek, Carl C G, Teetz, Jakob, Landrum, Gregory A, Riniker, Sereina

    Published in arXiv.org
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