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Ruud van Deursen
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2020 – today
- 2024
- [i6]Igor V. Tetko, Ruud van Deursen, Guillaume Godin:
Be aware of overfitting by hyperparameter optimization! CoRR abs/2407.20786 (2024) - 2020
- [j8]Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin:
GEN: highly efficient SMILES explorer using autodidactic generative examination networks. J. Cheminformatics 12(1): 22 (2020) - [j7]David J. Ponting
, Ruud van Deursen, Martin A. Ott
Machine Learning Predicts Degree of Aromaticity from Structural Fingerprints. J. Chem. Inf. Model. 60(10): 4560-4568 (2020) - [i5]Igor V. Tetko, Pavel Karpov, Ruud van Deursen, Guillaume Godin:
Augmented Transformer Achieves 97% and 85% for Top5 Prediction of Direct and Classical Retro-Synthesis. CoRR abs/2003.02804 (2020) - [i4]Ruud van Deursen, Igor V. Tetko, Guillaume Godin:
Beyond Chemical 1D knowledge using Transformers. CoRR abs/2010.01027 (2020)
2010 – 2019
- 2019
- [i3]Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin:
GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks. CoRR abs/1909.04825 (2019) - [i2]Ruud van Deursen, Guillaume Godin:
Deep Generative Model for Sparse Graphs using Text-Based Learning with Augmentation in Generative Examination Networks. CoRR abs/1909.11472 (2019) - [i1]Fabio Capela, Vincent Nouchi, Ruud van Deursen, Igor V. Tetko, Guillaume Godin:
Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions. CoRR abs/1910.13124 (2019) - 2013
- [j6]Mahendra Awale, Ruud van Deursen, Jean-Louis Reymond
MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13. J. Chem. Inf. Model. 53(2): 509-518 (2013) - 2012
- [j5]Lars Ruddigkeit, Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17. J. Chem. Inf. Model. 52(11): 2864-2875 (2012) - 2011
- [j4]Lorenz C. Blum, Ruud van Deursen, Jean-Louis Reymond
Visualisation and subsets of the chemical universe database GDB-13 for virtual screening. J. Comput. Aided Mol. Des. 25(7): 637-647 (2011) - [j3]Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem. J. Comput. Aided Mol. Des. 25(7): 649-662 (2011) - [j2]Lorenz C. Blum, Ruud van Deursen, Sonia Bertrand, Milena Mayer, Justus J. Bürgi
Discovery of α7-Nicotinic Receptor Ligands by Virtual Screening of the Chemical Universe Database GDB-13. J. Chem. Inf. Model. 51(12): 3105-3112 (2011) - 2010
- [j1]Ruud van Deursen, Lorenz C. Blum, Jean-Louis Reymond
A Searchable Map of PubChem. J. Chem. Inf. Model. 50(11): 1924-1934 (2010)
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