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      • Johannes Gasteiger

      2 results in Johannes Gasteiger in Authors: Johannes Gasteiger

      Category: Theoretical and Computational Chemistry
      ,
      Review
      , Title:

      Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

      , Authors: Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-Gonzalez, Norberto Sánchez-Cruz, Marilia Valli
      Version 2 posted 09 August 2022
      1,016
      Downloads
      Category: Theoretical and Computational Chemistry
      ,
      Working Paper
      , Title:

      How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?

      , Authors: Sina Stocker, Johannes Gasteiger, Florian Becker, Stephan Günnemann, Johannes T. Margraf
      Version 1 posted 01 April 2022
      1,431
      Downloads
      1
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