Ruud van Deursen

16 papers Journal 16
YearRankTypeTitle / Venue / Authors
2025 J jnl
Data-driven federated learning in drug discovery with knowledge distillation.
Nat. Mac. Intell.
Thierry Hanser, Ernst Ahlberg, Alexander Amberg, Lennart T. Anger, Chris Barber, Richard J. Brennan, Alessandro Brigo, Annie Delaunois, Susanne Glowienke, Nigel Greene, Laura Johnston, Daniel Kuhn, Lara Kuhnke, Jean-François Marchaland, Wolfgang Muster, Jeffrey Plante, Friedrich Rippmann, Yogesh Sabnis, K. Friedemann Schmidt, Ruud van Deursen, Stéphane Werner, Angela White, Jörg Wichard, Tomoya Yukawa
2024 J jnl
Be aware of overfitting by hyperparameter optimization!
CoRR
Igor V. Tetko, Ruud van Deursen, Guillaume Godin
2024 J jnl
Be aware of overfitting by hyperparameter optimization!
J. Cheminformatics
Igor V. Tetko, Ruud van Deursen, Guillaume Godin
2020 J jnl
Augmented Transformer Achieves 97% and 85% for Top5 Prediction of Direct and Classical Retro-Synthesis.
CoRR
Igor V. Tetko, Pavel Karpov, Ruud van Deursen, Guillaume Godin
2020 J jnl
Beyond Chemical 1D knowledge using Transformers.
CoRR
Ruud van Deursen, Igor V. Tetko, Guillaume Godin
2020 J jnl
GEN: highly efficient SMILES explorer using autodidactic generative examination networks.
J. Cheminformatics
Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin
2020 J jnl
Machine Learning Predicts Degree of Aromaticity from Structural Fingerprints.
J. Chem. Inf. Model.
David J. Ponting, Ruud van Deursen, Martin A. Ott
2019 J jnl
Deep Generative Model for Sparse Graphs using Text-Based Learning with Augmentation in Generative Examination Networks.
CoRR
Ruud van Deursen, Guillaume Godin
2019 J jnl
GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks.
CoRR
Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin
2019 J jnl
Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions.
CoRR
Fabio Capela, Vincent Nouchi, Ruud van Deursen, Igor V. Tetko, Guillaume Godin
2013 J jnl
MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13.
J. Chem. Inf. Model.
Mahendra Awale, Ruud van Deursen, Jean-Louis Reymond
2012 J jnl
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17.
J. Chem. Inf. Model.
Lars Ruddigkeit, Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
2011 J jnl
Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13.
J. Chem. Inf. Model.
Lorenz C. Blum, Ruud van Deursen, Sonia Bertrand, Milena Mayer, Justus J. Bürgi, Daniel Bertrand, Jean-Louis Reymond
2011 J jnl
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening.
J. Comput. Aided Mol. Des.
Lorenz C. Blum, Ruud van Deursen, Jean-Louis Reymond
2011 J jnl
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem.
J. Comput. Aided Mol. Des.
Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
2010 J jnl
A Searchable Map of PubChem.
J. Chem. Inf. Model.
Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond