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8 results in Authors: Paul Katzberger

Theoretical and Computational Chemistry

Working Paper

Transferring Knowledge from MM to QM for a Graph Neural Network Based Implicit QM Solvent

Paul Katzberger, Felix Pultar, Sereina Riniker

Version 1 posted 27 January 2025

321

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Theoretical and Computational Chemistry

Working Paper

lwreg: A Lightweight System for Chemical Registration and Data Storage

Gregory A. Landrum, Jessica Braun, Paul Katzberger, Marc T. Lehner, Sereina Riniker

Version 1 posted 03 July 2024

728

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Theoretical and Computational Chemistry

Working Paper

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, Gregory A. Landrum, Sereina Riniker

Version 1 posted 12 December 2024

524

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Theoretical and Computational Chemistry

Working Paper

General Graph Neural Network Based Implicit Solvation Model for Organic Molecules in Water

Paul Katzberger, Sereina Riniker

Version 1 posted 08 April 2024

454

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Theoretical and Computational Chemistry

Working Paper

DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy

Marc T. Lehner, Paul Katzberger, Niels Maeder, Gregory A. Landrum, Sereina Riniker

Version 1 posted 11 June 2024

294

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Biological and Medicinal Chemistry

Working Paper

Perplexity-based molecule ranking and bias estimation of chemical language models

Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider

Version 2 posted 28 October 2021

721

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Analytical Chemistry

Working Paper

Influence of the fluorophore mobility on distance measurements by gas phase FRET.

Jonas B. Metternich, Paul Katzberger, Anna S. Kamenik, Prince Tiwari, Ri Wu, Sereina Riniker, Renato Zenobi

Version 1 posted 12 January 2023

216

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Theoretical and Computational Chemistry

Working Paper

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

Jessica Braun, Paul Katzberger, Gregory A. Landrum, Sereina Riniker

Version 1 posted 23 August 2024

393

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8 results in Paul Katzberger in Authors: Paul Katzberger

Transferring Knowledge from MM to QM for a Graph Neural Network Based Implicit QM Solvent

lwreg: A Lightweight System for Chemical Registration and Data Storage

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model

General Graph Neural Network Based Implicit Solvation Model for Organic Molecules in Water

DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy

Perplexity-based molecule ranking and bias estimation of chemical language models

Influence of the fluorophore mobility on distance measurements by gas phase FRET.

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

8 results in Authors: Paul Katzberger