Nuclear quantum effects on molecules and materials
Path integral molecular dynamics
Design and application of molecular force-fields based on machine learning
Machine Learning
Knowledge Fields
Nanosciences and Condensed Matter
Applied Physics and Interdisciplinary Topics
Knowledge Areas
Physical and chemical properties of clusters and nanoparticles
Optical
Two-dimensional systems and interfaces
Computer Nanoscience
Interdisciplinary topics
Grants/Projects
Construcción de campos de fuerzas moleculares basados en machine learning, 2023-2023, Dirección General de Asuntos del Personal Académico,
Selected Articles
Yesenia A García Jomaso, Brenda Vargas, David Ley Domínguez, Román J Armenta-Rico, Huziel E Sauceda, César L Ordoñez-Romero, Hugo A Lara-García, Arturo Camacho-Guardian, Giuseppe Pirruccio, Intercavity polariton slows down dynamics in strongly coupled cavities, Nature Communications, April 2024; 15(1), 2915, DOI: 10.1038/s41467-024-47336-y [V], Link
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller, Accurate global machine learning force fields for molecules with hundreds of atoms, Science Advances, January 2023; 9(2), 11, DOI: 10.1126/sciadv.adf0873 , Link
Huziel E Sauceda, Luis E Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko, BIGDML: Towards accurate quantum machine learning force fields for materials, Nature Communications, January 2022; 13(1), 1-16, DOI: 10.1038/s41467-022-31093-x [V], Link
Ludwig Winkler, Klaus-Robert Müller, Huziel E Sauceda, High-fidelity molecular dynamics trajectory reconstruction with bi-directional neural networks, Machine Learning: Science and Technology, January 2022; 3, 025011, DOI: 10.1088/2632-2153/ac6ec6 [V], Link
Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller, Machine Learning Force Fields, Chemical Reviews, March 2021; 121(16), 45, DOI: 10.1021/acs.chemrev.0c01111 , Link
Latest Articles
Yesenia A García Jomaso, Brenda Vargas, David Ley Domínguez, Román J Armenta-Rico, Huziel E Sauceda, César L Ordoñez-Romero, Hugo A Lara-García, Arturo Camacho-Guardian, Giuseppe Pirruccio, Intercavity polariton slows down dynamics in strongly coupled cavities, Nature Communications, April 2024; 15(1), 2915, DOI: 10.1038/s41467-024-47336-y [V], Link
Bipeng Wang, Ludwig Winkler, Yifan Wu, Klaus-Robert Müller, Huziel E. Sauceda, Oleg V. Prezhdo, Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Bidirectional Long Short-Term Memory Networks, Journal of Physical Chemistry Letters, November 2023; 14(31), 7092-7099, DOI: 10.1021/acs.jpclett.3c01723 , Link
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller, Accurate global machine learning force fields for molecules with hundreds of atoms, Science Advances, January 2023; 9(2), 11, DOI: 10.1126/sciadv.adf0873 , Link
Huziel E Sauceda, Luis E Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko, BIGDML: Towards accurate quantum machine learning force fields for materials, Nature Communications, January 2022; 13(1), 1-16, DOI: 10.1038/s41467-022-31093-x [V], Link
Jesús N Pedroza-Montero, Ignacio L Garzón, Huziel E Sauceda, Size evolution of characteristic acoustic oscillations of fullerenes and its connection to continuum elasticity theory, European Journal of Physics, January 2022; 76(7), 1-6, DOI: 10.1140/epjd/s10053-022-00449-9 , Link
Former Students
Leonardo Damián Cázares Trejo, Descriptor simétrico de Coulomb basado en relevancia por pares para moléculas, 2025-03-11, Licenciatura
Awards
SNI 1, Distinción, 2016
Videos
La relevancia de la línea de investigación galardonada con el Premio Nobel de Física 2024, 2024 Link
Towards predictive and interpretable machine learning models in chemistry and materials science [Español], 2022 Link
Machine learning in molecular systems and materials science: Predictive simulations [Español], 2021 Link
On the dynamical strengthening of intra/inter molecular interactions by nuclear quantum effects [English], 2021 Link
Towards predictive machine learned models in physics and chemistry [Español], 2020 Link