Jörg K. Wegner

25 papers A* 1B 1Journal 20Unranked 3

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Improving route development using convergent retrosynthesis planning. J. Cheminformatics Paula Torren-Peraire, Jonas Verhoeven, Dorota Herman, Hugo Ceulemans, Igor V. Tetko, Jörg K. Wegner
2024	J	`jnl`	Gradient Guided Hypotheses: A unified solution to enable machine learning models on scarce and noisy data regimes. CoRR Paulo Neves, Jörg K. Wegner, Philippe Schwaller
2023	J	`jnl`	Correction: Global reactivity models are impactful in industrial synthesis applications. J. Cheminformatics Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil I. Nugmanov, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner
2023	J	`jnl`	Global reactivity models are impactful in industrial synthesis applications. J. Cheminformatics Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil I. Nugmanov, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner
2022	J	`jnl`	Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks. J. Chem. Inf. Model. Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Marwin H. S. Segler, Sepp Hochreiter, Günter Klambauer
2021	J	`jnl`	Modern Hopfield Networks for Few- and Zero-Shot Reaction Prediction. CoRR Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Sepp Hochreiter, Günter Klambauer
2020	J	`jnl`	Industry-scale application and evaluation of deep learning for drug target prediction. J. Cheminformatics 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
2019	—	`conf`	ExCAPE-DB: An Integrated Large Scale Dataset Facilitating Big Data Analysis in Chemogenomics. BNAIC/BENELEARN 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
2019	—	`conf`	SMURFF: A High-Performance Framework for Matrix Factorization Methods. BNAIC/BENELEARN 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
2017	J	`jnl`	Erratum to: ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics. J. Cheminformatics 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
2017	J	`jnl`	ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics. J. Cheminformatics 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
2017	J	`jnl`	Fast semi-supervised discriminant analysis for binary classification of large data-sets. CoRR Joris Tavernier, Jaak Simm, Karl Meerbergen, Jörg K. Wegner, Hugo Ceulemans, Yves Moreau
2017	—	`conf`	Macau: Scalable Bayesian factorization with high-dimensional side information using MCMC. MLSP Jaak Simm, Adam Arany, Pooya Zakeri, Tom Haber, Jörg K. Wegner, Vladimir I. Chupakhin, Hugo Ceulemans, Yves Moreau
2013	J	`jnl`	Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets. J. Cheminformatics Gerard J. P. van Westen, Remco F. Swier, Jörg K. Wegner, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender
2013	J	`jnl`	Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets. J. Cheminformatics 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
2013	J	`jnl`	Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data. PLoS Comput. Biol. Gerard J. P. van Westen, Alwin Hendriks, Jörg K. Wegner, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender
2012	J	`jnl`	Cheminformatics. Commun. ACM 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
2010	J	`jnl`	Molecular bioactivity extrapolation to novel targets by support vector machines. J. Cheminformatics Gerard J. P. van Westen, Jörg K. Wegner, Adriaan P. IJzerman, Herman W. T. van Vlijmen, Andreas Bender
2007	J	`jnl`	Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching. J. Chem. Inf. Model. Ewgenij Proschak, Jörg K. Wegner, Andreas Schüller, Gisbert Schneider, Uli Fechner
2006	J	`jnl`	The Blue Obelisk-Interoperability in Chemical Informatics. J. Chem. Inf. Model. Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck, Jörg K. Wegner, Egon L. Willighagen
2005	B	`conf`	Assignment kernels for chemical compounds. IJCNN Holger Fröhlich, Jörg K. Wegner, Andreas Zell
2005	A*	`conf`	Optimal assignment kernels for attributed molecular graphs. ICML Holger Fröhlich, Jörg K. Wegner, Florian Sieker, Andreas Zell
2004	J	`jnl`	Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm. J. Chem. Inf. Model. Jörg K. Wegner, Holger Fröhlich, Andreas Zell
2004	J	`jnl`	Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA). J. Chem. Inf. Model. Jörg K. Wegner, Holger Fröhlich, Andreas Zell
2003	J	`jnl`	Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method. J. Chem. Inf. Comput. Sci. Jörg K. Wegner, Andreas Zell