Alexandre Tkatchenko
Orcid: 0000-0002-1012-4854
According to our database1,
Alexandre Tkatchenko
authored at least 15 papers
between 2012 and 2025.
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Bibliography
2025
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling.
J. Cheminformatics, December, 2025
2024
CoRR, 2024
Leveraging Quantum Mechanical Properties to Predict Solvent Effects on Large Drug-Like Molecules.
Proceedings of the AI in Drug Discovery - First International Workshop, 2024
Atom-Level Quantum Pretraining Enhances the Spectral Perception of Molecular Graphs in Graphormer.
Proceedings of the AI in Drug Discovery - First International Workshop, 2024
2022
Constructing Effective Machine Learning Models for the Sciences: A Multidisciplinary Perspective.
CoRR, 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations.
CoRR, 2022
2021
2019
Proceedings of the Explainable AI: Interpreting, 2019
sGDML: Constructing accurate and data efficient molecular force fields using machine learning.
Comput. Phys. Commun., 2019
2018
CoRR, 2018
2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions.
Proceedings of the Advances in Neural Information Processing Systems 30: Annual Conference on Neural Information Processing Systems 2017, 2017
2012
J. Cheminformatics, 2012
Proceedings of the Advances in Neural Information Processing Systems 25: 26th Annual Conference on Neural Information Processing Systems 2012. Proceedings of a meeting held December 3-6, 2012