Gregory Landrum

17PUBLICATIONS
17CO-AUTHORS
Process control and simulationBiomolecular modelling and designComputational chemistryDynamics, vibration and vibration controlTheoretical quantum chemistry
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Publications (17)

|Jul 22, 2026
Yield Smarter, Not Harder: Good Practices for Machine Learning of Reaction Outcomes.

|Jun 23, 2026
Balancing Data Quantity and Quality: Evaluating Curation Strategies for Bioactivity Prediction in Lead Optimization.

|Dec 09, 2025
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments.

Jessica Braun, Paul Katzberger, Gregory A Landrum

|Apr 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

|Oct 10, 2024
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings.

Jessica Braun, Paul Katzberger, Gregory A Landrum

|Aug 15, 2024
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy.

Marc T Lehner, Paul Katzberger, Niels Maeder

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Frequent Collaborators

13 joint publications

Sereina Riniker

6 joint publications

Paul Katzberger

3 joint publications

Nadine Schneider

3 joint publications

Marc T Lehner