Jörg K. Wegner

Johnson & Johnson (United States) — United States

Computer Science · Physical Sciences

31h-index4.0kcitations113works4.82yr avg
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Research Topics

Computational Drug Discovery Methods(65), Machine Learning in Materials Science(35), Protein Structure and Dynamics(12), Metabolomics and Mass Spectrometry Studies(12), Bioinformatics and Genomic Networks(9)

Publications113 total

MolAgent: Biomolecular Property Estimation in the Agentic Era
Journal of Chemical Information and Modeling·2025· 1 cited
Robust Out-of-Distribution Prediction of Buchwald-Hartwig Reactions
2025
Improving route development using convergent retrosynthesis planning
Journal of Cheminformatics·2025· 5 citedOpen Access
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling
Journal of Cheminformatics·2025· 8 citedOpen Access
Toward Dose Prediction at Point of Design
Journal of Medicinal Chemistry·2024· 5 cited
Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling
arXiv (Cornell University)·2024Open Access
Atom-Level Quantum Pretraining Enhances the Spectral Perception of Molecular Graphs in Graphormer
Lecture notes in computer science·2024· 2 citedOpen Access
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Scientific Data·2024· 29 citedOpen Access
Gradient Guided Hypotheses: A unified solution to enable machine learning models on scarce and noisy data regimes
arXiv (Cornell University)·2024Open Access
Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules
2024· 1 citedOpen Access
ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models
arXiv (Cornell University)·2024· 2 citedOpen Access
A Symbolic Regression Model for the Prediction of Drug Binding to Human Liver Microsomes
Molecular Pharmaceutics·2023· 4 cited
Correction: Global reactivity models are impactful in industrial synthesis applications
Journal of Cheminformatics·2023Open Access
Global reactivity models are impactful in industrial synthesis applications
Journal of Cheminformatics·2023· 14 citedOpen Access
Global Reactivity Models are Impactful in Industrial Synthesis Applications
2022· 2 citedOpen Access
Global Reactivity Models are Impactful in Industrial Synthesis Applications
2022Open Access
Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task
Journal of Chemical Information and Modeling·2022· 43 citedOpen Access
Bidirectional Graphormer for Reactivity Understanding: neural network trained to reaction atom-to-atom mapping task
2022· 5 citedOpen Access
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks
Journal of Chemical Information and Modeling·2022· 75 citedOpen Access
A geometric deep learning approach to predict binding conformations of bioactive molecules
Nature Machine Intelligence·2021· 170 cited
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Frequent Co-authors

Hugo Ceulemans(15), Andreas Bender(9), Andreas Zell(9), Gerard J. P. van Westen(8), Adriaan P. IJzerman(8), Herman van Vlijmen(8), Holger Fröhlich(7), Vladimir Chupakhin(6), Jonas Verhoeven(6), Günter Klambauer(5), Sepp Hochreiter(5), Natalia Dyubankova(5), Ramil Nugmanov(5), Andrey Gedich(5), Marvin Steijaert(4), Jaak Simm(4), Yves Moreau(4), Ádám Arany(3), A. Vapirev(3), Roel Wuyts(3)