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ORCIDJörg K. Wegner
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Journal Articles
- 2023
[j20]Paulo Neves
, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil I. Nugmanov, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner:
Global reactivity models are impactful in industrial synthesis applications. J. Cheminformatics 15(1): 20 (2023)- [j19]Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil I. Nugmanov, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner:
Correction: Global reactivity models are impactful in industrial synthesis applications. J. Cheminformatics 15(1): 30 (2023) - 2022
- [j18]Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Marwin H. S. Segler, Sepp Hochreiter, Günter Klambauer:
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks. J. Chem. Inf. Model. 62(9): 2111-2120 (2022) - [j17]Ramil I. Nugmanov, Natalia Dyubankova, Andrey Gedich, Jörg Kurt Wegner:
Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task. J. Chem. Inf. Model. 62(14): 3307-3315 (2022) - 2021
- [j16]Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner:
A geometric deep learning approach to predict binding conformations of bioactive molecules. Nat. Mach. Intell. 3(12): 1033-1039 (2021) - 2020
- [j15]Noé Sturm, Andreas Mayr, Thanh Le Van, Vladimir I. Chupakhin, Hugo Ceulemans, Jörg K. Wegner, José Felipe Golib Dzib, Nina Jeliazkova, Yves Vandriessche, Stanislav Böhm, Vojtech Cima, Jan Martinovic, Nigel Greene, Tom Vander Aa, Thomas J. Ashby, Sepp Hochreiter, Ola Engkvist, Günter Klambauer, Hongming Chen:
Industry-scale application and evaluation of deep learning for drug target prediction. J. Cheminformatics 12(1): 26 (2020) - 2019
- [j14]Joris Tavernier, Jaak Simm, Karl Meerbergen, Jörg Kurt Wegner, Hugo Ceulemans, Yves Moreau:
Fast semi-supervised discriminant analysis for binary classification of large data sets. Pattern Recognit. 91: 86-99 (2019) - 2017
- [j13]Dries Harnie, Mathijs Saey, Alexander E. Vapirev, Jörg Kurt Wegner, Andrey Gedich, Marvin N. Steijaert, Hugo Ceulemans, Roel Wuyts, Wolfgang De Meuter:
Scaling machine learning for target prediction in drug discovery using Apache Spark. Future Gener. Comput. Syst. 67: 409-417 (2017) - [j12]Jiangming Sun, Nina Jeliazkova, Vladimir I. Chupakhin, José Felipe Golib Dzib, Ola Engkvist, Lars Carlsson, Jörg K. Wegner, Hugo Ceulemans, Ivan Georgiev, Vedrin Jeliazkov, Nikolay T. Kochev, Thomas J. Ashby, Hongming Chen:
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics. J. Cheminformatics 9(1): 17:1-17:9 (2017) - [j11]Jiangming Sun, Nina Jeliazkova, Vladimir I. Chupakhin, José Felipe Golib Dzib, Ola Engkvist, Lars Carlsson, Jörg K. Wegner, Hugo Ceulemans, Ivan Georgiev, Vedrin Jeliazkov, Nikolay T. Kochev, Thomas J. Ashby, Hongming Chen:
Erratum to: ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics. J. Cheminformatics 9(1): 41:1 (2017) - 2013
- [j10]Gerard J. P. van Westen, Remco F. Swier, Jörg K. Wegner, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender:
Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets. J. Cheminformatics 5: 41 (2013) - [j9]Gerard J. P. van Westen, Remco F. Swier, Isidro Cortes-Ciriano, Jörg K. Wegner, John P. Overington, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender:
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets. J. Cheminformatics 5: 42 (2013) - [j8]Gerard J. P. van Westen, Alwin Hendriks, Jörg K. Wegner, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender:
Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data. PLoS Comput. Biol. 9(2) (2013) - 2012
- [j7]Jörg K. Wegner, Aaron D. Sterling, Rajarshi Guha, Andreas Bender, Jean-Loup Faulon, Janna Hastings, Noel M. O'Boyle, John P. Overington, Herman van Vlijmen, Egon L. Willighagen:
Cheminformatics. Commun. ACM 55(11): 65-75 (2012) - 2010
- [j6]Gerard J. P. van Westen, Jörg K. Wegner, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender:
Molecular bioactivity extrapolation to novel targets by support vector machines. J. Cheminformatics 2(S-1): 3 (2010) - 2007
- [j5]Ewgenij Proschak, Jörg K. Wegner, Andreas Schüller, Gisbert Schneider, Uli Fechner:
Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching. J. Chem. Inf. Model. 47(2): 295-301 (2007) - 2006
- [j4]Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck, Jörg K. Wegner, Egon L. Willighagen:
The Blue Obelisk-Interoperability in Chemical Informatics. J. Chem. Inf. Model. 46(3): 991-998 (2006) - 2004
- [j3]Jörg K. Wegner, Holger Fröhlich, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm. J. Chem. Inf. Model. 44(3): 921-930 (2004) - [j2]Jörg K. Wegner, Holger Fröhlich, Andreas Zell:
Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA). J. Chem. Inf. Model. 44(3): 931-939 (2004) - 2003
- [j1]Jörg K. Wegner, Andreas Zell:
Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method. J. Chem. Inf. Comput. Sci. 43(3): 1077-1084 (2003)
Conference and Workshop Papers
- 2024
- [c6]Alessio Fallani, José Antonio Arjona-Medina, Konstantin Chernichenko, Ramil I. Nugmanov, Jörg Kurt Wegner, Alexandre Tkatchenko:
Atom-Level Quantum Pretraining Enhances the Spectral Perception of Molecular Graphs in Graphormer. AIDD@ICANN 2024: 71-81 - 2019
- [c5]Tom Vander Aa, Imen Chakroun, Tom Ashby, Jaak Simm, Adam Arany, Yves Moreau, Thanh Le Van, José Felipe Golib Dzib, Jörg K. Wegner, Vladimir I. Chupakhin, Hugo Ceulemans, Roel Wuyts, Wilfried Verachtert:
SMURFF: A High-Performance Framework for Matrix Factorization Methods. BNAIC/BENELEARN 2019 - [c4]Jiangming Sun, Nina Jeliazkova, Vladimir I. Chupakhin, José Felipe Golib Dzib, Lars Carlsson, Jörg K. Wegner, Hugo Ceulemans, Ivan Georgiev, Vedrin Jeliazkov, Nikolay T. Kochev, Thomas J. Ashby, Hongming Chen:
ExCAPE-DB: An Integrated Large Scale Dataset Facilitating Big Data Analysis in Chemogenomics. BNAIC/BENELEARN 2019 - 2017
- [c3]Jaak Simm, Adam Arany, Pooya Zakeri, Tom Haber, Jörg K. Wegner, Vladimir I. Chupakhin, Hugo Ceulemans, Yves Moreau:
Macau: Scalable Bayesian factorization with high-dimensional side information using MCMC. MLSP 2017: 1-6 - 2015
- [c2]Dries Harnie, Alexander E. Vapirev, Jörg Kurt Wegner, Andrey Gedich, Marvin N. Steijaert, Roel Wuyts, Wolfgang De Meuter:
Scaling Machine Learning for Target Prediction in Drug Discovery using Apache Spark. CCGRID 2015: 871-879 - 2005
- [c1]Holger Fröhlich, Jörg K. Wegner, Florian Sieker, Andreas Zell:
Optimal assignment kernels for attributed molecular graphs. ICML 2005: 225-232
Informal and Other Publications
- 2024
- [i4]Aline Hartgers, Ramil I. Nugmanov, Kostiantyn Chernichenko, Jörg Kurt Wegner:
ReacLLaMA: Merging chemical and textual information in chemical reactivity AI models. CoRR abs/2401.17267 (2024) - [i3]Paulo Neves, Jörg K. Wegner, Philippe Schwaller:
Gradient Guided Hypotheses: A unified solution to enable machine learning models on scarce and noisy data regimes. CoRR abs/2405.19210 (2024) - 2021
- [i2]Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Sepp Hochreiter, Günter Klambauer:
Modern Hopfield Networks for Few- and Zero-Shot Reaction Prediction. CoRR abs/2104.03279 (2021) - 2017
- [i1]Joris Tavernier, Jaak Simm, Karl Meerbergen, Jörg K. Wegner, Hugo Ceulemans, Yves Moreau:
Fast semi-supervised discriminant analysis for binary classification of large data-sets. CoRR abs/1709.04794 (2017)
Coauthor Index
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