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Molecular Informatics|December 5, 2024
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space VisualizationAlexey A Orlov, Tagir N Akhmetshin, Dragos Horvath, et al.Journal of Chemical Information and Modeling|November 22, 2012
Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithmsChristophe Muller, Gilles Marcou, Dragos Horvath, et al.Journal of Chemical Information and Modeling|December 21, 2018
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, et al.Molecular Informatics|January 5, 2023
French dispatch: GTM-based analysis of the Chimiothèque Nationale Chemical SpacePolina Oleneva, Yuliana Zabolotna, Dragos Horvath, et al.Journal of Chemical Information and Modeling|October 13, 2015
Stargate GTM: Bridging Descriptor and Activity SpacesHéléna A Gaspar, Igor I Baskin, Gilles Marcou, et al.Molecular Informatics|November 3, 2017
Transductive Ridge Regression in Structure-activity ModelingGilles Marcou, Grace Delouis, Olena Mokshyna, et al.International Journal of Molecular Sciences|June 10, 2022
Molecular Similarity Perception Based on Machine-Learning ModelsEnrico Gandini, Gilles Marcou, Fanny Bonachera, et al.Journal of Chemical Information and Modeling|April 15, 2017
Privileged Structural Motif Detection and Analysis Using Generative Topographic MapsShilva Kayastha, Dragos Horvath, Erik Gilberg, et al.Journal of Chemical Information and Modeling|November 26, 2014
Chemical data visualization and analysis with incremental generative topographic mapping: big data challengeHéléna A Gaspar, Igor I Baskin, Gilles Marcou, et al.Journal of Chemical Theory and Computation|March 16, 2026
Toward Reaction Vessel Mimicry: Machine Learning-Assisted Automated Exploration of Alkene Polymerization and Its TransferabilitySagar Ghorai, Ruben Staub, Yu Harabuchi, et al.Pageof 16