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The Journal of Chemical Physics
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May 22, 2023
Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations
Paul Katzberger, Sereina Riniker
Chemical Science
|
July 19, 2024
A general graph neural network based implicit solvation model for organic molecules in water
Paul Katzberger, Sereina Riniker
Journal of Chemical Theory and Computation
|
July 28, 2025
Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules
Paul Katzberger, Felix Pultar, Sereina Riniker
Journal of Chemical Information and Modeling
|
February 22, 2022
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models
Michael Moret, Francesca Grisoni, Paul Katzberger, et al.
Journal of Chemical Information and Modeling
|
October 10, 2024
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings
Jessica Braun, Paul Katzberger, Gregory A Landrum, et al.
Journal of Chemical Information and Modeling
|
December 9, 2025
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments
Jessica Braun, Paul Katzberger, Gregory A Landrum, et al.
The Journal of Chemical Physics
|
August 15, 2024
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
Marc T Lehner, Paul Katzberger, Niels Maeder, et al.
Journal of Chemical Information and Modeling
|
August 8, 2024
lwreg: A Lightweight System for Chemical Registration and Data Storage
Gregory A Landrum, Jessica Braun, Paul Katzberger, et al.
Journal of the American Chemical Society
|
April 10, 2025
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model
Paul Katzberger, Lea M Hauswirth, Antonia S Kuhn, et al.
The Journal of Physical Chemistry Letters
|
May 3, 2024
Probing the Stability of a β-Hairpin Scaffold after Desolvation
Lukas R Benzenberg, Paul Katzberger, Ri Wu, et al.
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of 2
Search research articles
Search
Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
May 22, 2023
Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations
Paul Katzberger, Sereina Riniker
Chemical Science
|
July 19, 2024
A general graph neural network based implicit solvation model for organic molecules in water
Paul Katzberger, Sereina Riniker
Journal of Chemical Theory and Computation
|
July 28, 2025
Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules
Paul Katzberger, Felix Pultar, Sereina Riniker
Journal of Chemical Information and Modeling
|
February 22, 2022
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models
Michael Moret, Francesca Grisoni, Paul Katzberger, et al.
Journal of Chemical Information and Modeling
|
October 10, 2024
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings
Jessica Braun, Paul Katzberger, Gregory A Landrum, et al.
Journal of Chemical Information and Modeling
|
December 9, 2025
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments
Jessica Braun, Paul Katzberger, Gregory A Landrum, et al.
The Journal of Chemical Physics
|
August 15, 2024
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
Marc T Lehner, Paul Katzberger, Niels Maeder, et al.
Journal of Chemical Information and Modeling
|
August 8, 2024
lwreg: A Lightweight System for Chemical Registration and Data Storage
Gregory A Landrum, Jessica Braun, Paul Katzberger, et al.
Journal of the American Chemical Society
|
April 10, 2025
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model
Paul Katzberger, Lea M Hauswirth, Antonia S Kuhn, et al.
The Journal of Physical Chemistry Letters
|
May 3, 2024
Probing the Stability of a β-Hairpin Scaffold after Desolvation
Lukas R Benzenberg, Paul Katzberger, Ri Wu, et al.
Page
of 2