Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments

Informacje na temat projektu

BeStMo

Identyfikator umowy o grant: 725291

DOI

10.3030/725291

Projekt został zamknięty

Data podpisania przez KE 22 Grudnia 2016

Data rozpoczęcia 1 Marca 2017

Data zakończenia 31 Sierpnia 2022

Finansowanie w ramach

• EXCELLENT SCIENCE - European Research Council (ERC)

Koszt całkowity

€ 1 811 650,00

Wkład UE

€ 1 811 650,00

Koordynowany przez

UNIVERSITE DU LUXEMBOURG
Luxembourg

CORDIS oferuje możliwość skorzystania z odnośników do publicznie dostępnych publikacji i rezultatów projektów realizowanych w ramach programów ramowych HORYZONT.

Odnośniki do rezultatów i publikacji związanych z poszczególnymi projektami 7PR, a także odnośniki do niektórych konkretnych kategorii wyników, takich jak zbiory danych i oprogramowanie, są dynamicznie pobierane z systemu OpenAIRE .

Publikacje

Peer reviewed articles (46)

Comprehensive Quantum Framework for Describing Retarded and Non-Retarded Molecular Interactions in External Electric Fields

Autorzy: Karimpour, Mohammad Reza; Fedorov, Dmitry V.; Tkatchenko, Alexandre
Opublikowane w: PHYSICAL REVIEW RESEARCH, Numer 26431564, 2022, Strona(/y) 013011, ISSN 2643-1564
Wydawca: APS
DOI: 10.48550/arxiv.2103.16410

Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials

Autorzy: Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani, Jan Hermann & Alexandre Tkatchenko
Opublikowane w: Nature communications, 2021, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-020-20473-w

Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals

Autorzy: Hermann, Jan and Tkatchenko, Alexandre
Opublikowane w: Phys. Rev. Lett., Numer 10797114, 2020, ISSN 1079-7114
Wydawca: APS
DOI: 10.1103/physrevlett.124.146401

Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations

Autorzy: Paul Hauseux, Alberto Ambrosetti, Stéphane P. A. Bordas, Alexandre Tkatchenko
Opublikowane w: Phys. Rev. Lett., 2022, ISSN 1079-7114
Wydawca: APS
DOI: 10.1103/physrevlett.128.106101

Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

Autorzy: Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller & Alexandre Tkatchenko
Opublikowane w: Nature communications, 2021, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-020-20212-1

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

Autorzy: Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr. & Alexandre Tkatchenko
Opublikowane w: Scientific Data, Numer 20524463, 2021, ISSN 2052-4463
Wydawca: Nature Portfolio
DOI: 10.1038/s41597-021-00812-2

Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning

Autorzy: Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, and Alexandre Tkatchenko
Opublikowane w: J. Chem. Phys., Numer 00219606, 2021, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0035530

BIGDML—Towards accurate quantum machine learning force fields for materials.

Autorzy: Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko
Opublikowane w: Nat Commun, 2022, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-022-31093-x

Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model

Autorzy: Alberto Ambrosetti, Paolo Umari, Pier Luigi Silvestrelli, Joshua Elliott & Alexandre Tkatchenko
Opublikowane w: Nature communications, Numer 20411723, 2022, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-022-28461-y

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

Autorzy: Martin StöhrMartin Stöhr, Leonardo Medrano Sandonas, and Alexandre Tkatchenko
Opublikowane w: J. Phys. Chem. Lett., 2020, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01307

Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects

Autorzy: Friedrich MaassFriedrich Maass, Mohsen Ajdari, Fairoja Cheenicode Kabeer, Maximilian Vogtland, Alexandre Tkatchenko, and Petra Tegeder
Opublikowane w: J. Phys. Chem. Lett., Numer 19487185, 2019, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00265

Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems

Autorzy: Péter Szabó; Szabolcs Góger; Jorge Charry; Mohammad Reza Karimpour; Dmitry V. Fedorov; Alexandre Tkatchenko
Opublikowane w: PHYSICAL REVIEW LETTERS, Numer 1, 2022, ISSN 1079-7114
Wydawca: APS
DOI: 10.1103/physrevlett.128.070602

Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers

Autorzy: Ornella Vaccarelli, Dmitry V. Fedorov, Martin Stöhr, Alexandre Tkatchenko
Opublikowane w: Physical Review Research, Numer 3/3, 2021, ISSN 2643-1564
Wydawca: APS
DOI: 10.1103/physrevresearch.3.033181

Challenges for Machine Learning Force Fields in Reproducing Potential Energy Surfaces of Flexible Molecules

Autorzy: Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko
Opublikowane w: J. Chem. Phys., Numer 00219606, 2021, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0038516

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

Autorzy: John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, and Alexandre Tkatchenko
Opublikowane w: Chem. Rev., 2021, ISSN 0009-2665
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemrev.1c00107

Machine Learning Force Fields

Autorzy: Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Opublikowane w: Chemical Reviews, 2021, ISSN 1520-6890
Wydawca: ACS
DOI: 10.1021/acs.chemrev.0c01111

Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts

Autorzy: Wei Liu, Yingda Jiang, Karl-Heinz Dostert, Casey P. O’Brien, Wiebke Riedel, Aditya Savara, Swetlana Schauermann, Alexandre Tkatchenko
Opublikowane w: Science Advances, Numer 3/7, 2017, Strona(/y) e1700939, ISSN 2375-2548
Wydawca: American Association for the Advancement of Science
DOI: 10.1126/sciadv.1700939

Tailoring van der Waals dispersion interactions with external electric charges

Autorzy: Andrii Kleshchonok, Alexandre Tkatchenko
Opublikowane w: Nature Communications, Numer 9/1, 2018, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-018-05407-x

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

Autorzy: Guo-Xu Zhang, Anthony M Reilly, Alexandre Tkatchenko, Matthias Scheffler
Opublikowane w: New Journal of Physics, Numer 20/6, 2018, Strona(/y) 063020, ISSN 1367-2630
Wydawca: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aac7f0

Machine learning of accurate energy-conserving molecular force fields

Autorzy: Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda, Igor Poltavsky, Kristof T. Schütt, Klaus-Robert Müller
Opublikowane w: Science Advances, Numer 3/5, 2017, Strona(/y) e1603015, ISSN 2375-2548
Wydawca: American Association for the Advancement of Science
DOI: 10.1126/sciadv.1603015

Long-Range Repulsion Between Spatially Confined van der Waals Dimers

Autorzy: Mainak Sadhukhan, Alexandre Tkatchenko
Opublikowane w: Physical Review Letters, Numer 118/21, 2017, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/PhysRevLett.118.210402

Sadhukhan and Tkatchenko Reply:

Autorzy: Mainak Sadhukhan, Alexandre Tkatchenko
Opublikowane w: Physical Review Letters, Numer 120/25, 2018, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/PhysRevLett.120.258902

Towards exact molecular dynamics simulations with machine-learned force fields

Autorzy: Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko
Opublikowane w: Nature Communications, Numer 9/1, 2018, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-018-06169-2

SchNet – A deep learning architecture for molecules and materials

Autorzy: K. T. Schütt, H. E. Sauceda, P.-J. Kindermans, A. Tkatchenko, K.-R. Müller
Opublikowane w: The Journal of Chemical Physics, Numer 148/24, 2018, Strona(/y) 241722, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5019779

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

Autorzy: Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 9/2, 2018, Strona(/y) 399-405, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.7b03234

Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius

Autorzy: Dmitry V. Fedorov, Mainak Sadhukhan, Martin Stöhr, Alexandre Tkatchenko
Opublikowane w: Physical Review Letters, Numer 121/18, 2018, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/PhysRevLett.121.183401

Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces

Autorzy: Huziel E. Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Opublikowane w: The Journal of Chemical Physics, Numer 150/11, 2019, Strona(/y) 114102, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5078687

sGDML: Constructing accurate and data efficient molecular force fields using machine learning

Autorzy: Stefan Chmiela, Huziel E. Sauceda, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Opublikowane w: Computer Physics Communications, Numer 240, 2019, Strona(/y) 38-45, ISSN 0010-4655
Wydawca: Elsevier BV
DOI: 10.1016/j.cpc.2019.02.007

Understanding non-covalent interactions in larger molecular complexes from first principles

Autorzy: Yasmine S. Al-Hamdani, Alexandre Tkatchenko
Opublikowane w: The Journal of Chemical Physics, Numer 150/1, 2019, Strona(/y) 010901, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5075487

Reliable and practical computational description of molecular crystal polymorphs

Autorzy: Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann, Roberto Car, Robert A. DiStasio, Alexandre Tkatchenko
Opublikowane w: Science Advances, Numer 5/1, 2019, Strona(/y) eaau3338, ISSN 2375-2548
Wydawca: AAAS
DOI: 10.1126/sciadv.aau3338

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

Autorzy: K. T. Schütt, P. Kessel, M. Gastegger, K. A. Nicoli, A. Tkatchenko, K.-R. Müller
Opublikowane w: Journal of Chemical Theory and Computation, Numer 15/1, 2018, Strona(/y) 448-455, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.8b00908

Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions

Autorzy: Martin Stöhr, Alexandre Tkatchenko
Opublikowane w: Science Advances, Numer 5/12, 2019, Strona(/y) eaax0024, ISSN 2375-2548
Wydawca: AAAS
DOI: 10.1126/sciadv.aax0024

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

Autorzy: Tristan Bereau, Robert A. DiStasio, Alexandre Tkatchenko, O. Anatole von Lilienfeld
Opublikowane w: The Journal of Chemical Physics, Numer 148/24, 2018, Strona(/y) 241706, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5009502

Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions

Autorzy: Jan Hermann, Alexandre Tkatchenko
Opublikowane w: Journal of Chemical Theory and Computation, Numer 14/3, 2018, Strona(/y) 1361-1369, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.7b01172

Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature

Autorzy: Prashanth S. Venkataram, Jan Hermann, Teerit J. Vongkovit, Alexandre Tkatchenko, Alejandro W. Rodriguez
Opublikowane w: Science Advances, Numer 5/11, 2019, Strona(/y) eaaw0456, ISSN 2375-2548
Wydawca: American Association for the Advancement of Science
DOI: 10.1126/sciadv.aaw0456

Exploring Chemical Compound Space with Quantum-Based Machine Learning

Autorzy: O. Anatole von Lilienfeld, Klaus-Robert Müller, Alexandre Tkatchenko
Opublikowane w: Nat Rev Chem, 2020, ISSN 2397-3358
Wydawca: Nature Portfolio
DOI: 10.1038/s41570-020-0189-9

Machine learning for molecular simulation

Autorzy: Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi
Opublikowane w: Annual Review of Physical Chemistry, 2020, ISSN 1545-1593
Wydawca: Annual Reviews
DOI: 10.1146/annurev-physchem-042018-052331

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Autorzy: B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J.
Opublikowane w: The Journal of Chemical Physics, Numer 152/12, 2020, Strona(/y) 124101, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5143190

Theory and practice of modeling van der Waals interactions in electronic-structure calculations

Autorzy: Martin Stöhr, Troy Van Voorhisb and Alexandre Tkatchenko
Opublikowane w: Chemical Society Reviews, 2019, ISSN 0306-0012
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c9cs00060g

Interactions between large molecules pose a puzzle for reference quantum mechanical methods

Autorzy: Yasmine S. Al-Hamdani, Péter R. Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg & Alexandre Tkatchenko
Opublikowane w: Nat. Commun., 2021, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-021-24119-3

i-PI 2.0: A universal force engine for advanced molecular simulations

Autorzy: Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Rich
Opublikowane w: Computer Physics Communications, Numer 236, 2019, Strona(/y) 214-223, ISSN 0010-4655
Wydawca: Elsevier BV
DOI: 10.1016/j.cpc.2018.09.020

Advances in Density-Functional Calculations for Materials Modeling

Autorzy: Reinhard J. Maurer, Christoph Freysoldt, Anthony M. Reilly, Jan Gerit Brandenburg, Oliver T. Hofmann, Torbjörn Björkman, Sébastien Lebègue, and Alexandre Tkatchenko
Opublikowane w: Annual Review of Materials Research, 2019, ISSN 1531-7331
Wydawca: Annual Reviews, Inc.
DOI: 10.1146/annurev-matsci-070218-010143

From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates

Autorzy: Hauseux, P., Nguyen, TT., Ambrosetti, A,Saleme Ruiz, K., Bordas, S., Tkatchenko, A.
Opublikowane w: Nature Communications, Numer 20411723, 2020, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-020-15480-w

Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics

Autorzy: Mohammad Reza Karimpour; Dmitry V. Fedorov; Alexandre Tkatchenko
Opublikowane w: J. Phys. Chem. Lett., Numer 19487185, 2022, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.1c04222

Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules

Autorzy: Wiktor Pronobis, Alexandre Tkatchenko, Klaus-Robert Müller
Opublikowane w: Journal of Chemical Theory and Computation, Numer 14/6, 2018, Strona(/y) 2991-3003, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.8b00110

Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms

Autorzy: Alexandre Tkatchenko, Dmitry V. Fedorov, and Matteo Gori
Opublikowane w: Journal of Physical Chemistry Letters, Numer 19487185, 2021, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.1c02461

Other (7)

Anisotropic van der Waals Dispersion Forces in Polymers: Structural Symmetry Breaking Leads to Enhanced Conformational Search

Autorzy: Mario Galante, Alexandre Tkatchenko
Opublikowane w: 2021
Wydawca: arxiv.org
DOI: 10.48550/arxiv.2110.06646

Second Quantization Approach to Many-Body Dispersion Interactions

Autorzy: Matteo Gori, Philip Kurian, Alexandre Tkatchenko
Opublikowane w: arxiv, 2022
Wydawca: arxiv.org
DOI: 10.48550/arxiv.2205.11549

Direct Measurement of Nonadditive van der Waals Forces From Graphene Nanostacks

Autorzy: Alexandre Tkatchenko, Pavlo Gordiichuk, Alberto Ambrosetti, Michael Strano
Opublikowane w: Numer 26935015, 2022, ISSN 2693-5015
Wydawca: Research Square
DOI: 10.21203/rs.3.rs-1155685/v1

Accurate global machine learning force fields for molecules with hundreds of atoms

Autorzy: Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Opublikowane w: arxiv, 2022
Wydawca: arxiv.org
DOI: 10.48550/arxiv.2209.14865

Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations

Autorzy: 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
Opublikowane w: arxiv, 2022
Wydawca: arxiv.org
DOI: 10.48550/arxiv.2205.08306

"Quantum Mechanics Enables ""Freedom of Design"" in Molecular Property Space"

Autorzy: Leonardo Medrano Sandonas, Johannes Hoja, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., and Alexandre Tkatchenko
Opublikowane w: 2021
Wydawca: ChemRxiv
DOI: 10.26434/chemrxiv-2021-q9rc2

Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules

Autorzy: Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, Igor Poltavsky, Alexandre Tkatchenko
Opublikowane w: arxiv, 2022
Wydawca: arxiv.org
DOI: 10.48550/arxiv.2209.03985

Monographic books (1)

Machine Learning Meets Quantum Physics

Autorzy: KT Schütt, S Chmiela, OA von Lilienfeld, A Tkatchenko, K Tsuda, KR Müller
Opublikowane w: Lecture Notes in Physics, 2020, ISSN 1616-6361
Wydawca: Springer Nature

Book chapters (4)

van der Waals Interactions in Material Modelling

Autorzy: Jan Hermann, Alexandre Tkatchenko
Opublikowane w: Handbook of Materials Modeling - Methods: Theory and Modeling, 2018, Strona(/y) 1-33, ISBN 978-3-319-42913-7
Wydawca: Springer International Publishing
DOI: 10.1007/978-3-319-42913-7_6-1

Construction of Machine Learned Force Fields with Quantum Chemical Accuracy: Applications and Chemical Insights

Autorzy: Huziel E. Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Opublikowane w: Lecture Notes in Physics, 2020, ISBN 978-3-030-40245-7
Wydawca: Springer
DOI: 10.1007/978-3-030-40245-7_14

Quantum-Chemical Insights from Interpretable Atomistic Neural Networks

Autorzy: Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller
Opublikowane w: Explainable AI: Interpreting, Explaining and Visualizing Deep Learning, Numer 11700, 2019, Strona(/y) 311-330, ISBN 978-3-030-28953-9
Wydawca: Springer International Publishing
DOI: 10.1007/978-3-030-28954-6_17

Learning representations of molecules and materials with atomistic neural networks

Autorzy: Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Opublikowane w: 2018
Wydawca: Springer
DOI: 10.1007/978-3-030-40245-7_11