Alexandre Tkatchenko

Publication Activity (10 Years)

Years Active: 2012-2024
Publications (10 Years): 9

Top Topics

Adaptive Resonance Theory

Explanation Based Learning

Machine Learning

Top Venues

Comput. Phys. Commun.

Publications

Zhaoxiang Shen, Raúl I. Sosa, Stéphane P. A. Bordas, Alexandre Tkatchenko, Jakub Lengiewicz
Quantum-informed simulations for mechanics of materials: DFTB+MBD framework. CoRR (2024)
Alice E. A. Allen, Alexandre Tkatchenko
Constructing Effective Machine Learning Models for the Sciences: A Multidisciplinary Perspective. CoRR (2022)
Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Klaus-Robert Müller
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations. CoRR (2022)
Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko
BIGDML: Towards Exact Machine Learning Force Fields for Materials. CoRR (2021)
Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi
Machine learning for molecular simulation. CoRR (2019)
Stefan Chmiela, Huziel Enoc Sauceda Felix, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
sGDML: Constructing accurate and data efficient molecular force fields using machine learning. Comput. Phys. Commun. 240 (2019)
Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller
Quantum-chemical insights from interpretable atomistic neural networks. CoRR (2018)
Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Learning representations of molecules and materials with atomistic neural networks. CoRR (2018)
Kristof Schütt, Pieter-Jan Kindermans, Huziel Enoc Sauceda Felix, Stefan Chmiela, Alexandre Tkatchenko, Klaus-Robert Müller
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions. NIPS (2017)
Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, O. Anatole von Lilienfeld
Modeling of molecular atomization energies using machine learning. J. Cheminformatics 4 (S-1) (2012)
Grégoire Montavon, Katja Hansen, Siamac Fazli, Matthias Rupp, Franziska Biegler, Andreas Ziehe, Alexandre Tkatchenko, O. Anatole von Lilienfeld, Klaus-Robert Müller
Learning Invariant Representations of Molecules for Atomization Energy Prediction. NIPS (2012)