Jörg K. Wegner

Publication Activity (10 Years)

Years Active: 2003-2024
Publications (10 Years): 12

Top Topics

Hopfield Networks

Machine Learning Models

Factorization Methods

Top Venues

J. Cheminformatics

BNAIC/BENELEARN

Publications

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 (2024)
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) (2023)
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) (2023)
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) (2022)
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 (2021)
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) (2020)
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)
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)
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)
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) (2017)
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 (2017)
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) (2017)
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 (2013)
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 (2013)
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)
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) (2012)
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) (2010)
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) (2007)
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) (2006)
Holger Fröhlich, Jörg K. Wegner, Florian Sieker, Andreas Zell
Optimal assignment kernels for attributed molecular graphs. ICML (2005)
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) (2004)
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) (2004)
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) (2003)