Michael Gastegger

Affiliations

Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany.
DFG Cluster of Excellence "Unifying Systems in Catalysis" (UniSysCat), Technische Universität Berlin, 10623 Berlin, Germany.
BASLEARN, BASF-TU Joint Lab, Technische Universität Berlin, 10587 Berlin, Germany.

Publications (18)

Machine Learning Force Fields.

Chemical reviews

Avec: Oliver T Unke , Stefan Chmiela , Huziel E Sauceda , Michael Gastegger , Igor Poltavsky , Kristof T Schütt , Alexandre Tkatchenko , Klaus-Robert Müller

Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics.

The journal of physical chemistry letters

Avec: Julia Westermayr , Michael Gastegger , Philipp Marquetand

Deep learning study of tyrosine reveals that roaming can lead to photodamage.

Nature chemistry

Avec: Julia Westermayr , Michael Gastegger , Dóra Vörös , Lisa Panzenboeck , Florian Joerg , Leticia González , Philipp Marquetand

Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning.

Journal of chemical information and modeling

Avec: Daniel Platero-Rochart , Tatyana Krivobokova , Michael Gastegger , Gilbert Reibnegger , Pedro A Sánchez-Murcia

Machine learning of solvent effects on molecular spectra and reactions.

Chemical science

Avec: Michael Gastegger , Kristof T Schütt , Klaus-Robert Müller

Perspective on integrating machine learning into computational chemistry and materials science.

The Journal of chemical physics

Avec: Julia Westermayr , Michael Gastegger , Kristof T Schütt , Reinhard J Maurer

SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects.

Nature communications

Avec: Oliver T Unke , Stefan Chmiela , Michael Gastegger , Kristof T Schütt , Huziel E Sauceda , Klaus-Robert Müller

Improved motif-scaffolding with SE(3) flow matching.

ArXiv

Avec: Jason Yim , Andrew Campbell , Emile Mathieu , Andrew Y K Foong , Michael Gastegger , José Jiménez-Luna , Sarah Lewis , Victor Garcia Satorras , Bastiaan S Veeling , Frank Noé , Regina Barzilay , Tommi S Jaakkola

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions.

Nature communications

Avec: K T Schütt , M Gastegger , A Tkatchenko , K-R Müller , R J Maurer

Machine learning enables long time scale molecular photodynamics simulations.

Chemical science

Avec: Julia Westermayr , Michael Gastegger , Maximilian F S J Menger , Sebastian Mai , Leticia González , Philipp Marquetand

Inverse design of 3d molecular structures with conditional generative neural networks.

Nature communications

Avec: Niklas W A Gebauer , Michael Gastegger , Stefaan S P Hessmann , Klaus-Robert Müller , Kristof T Schütt

Automatic identification of chemical moieties.

Physical chemistry chemical physics : PCCP

Avec: Jonas Lederer , Michael Gastegger , Kristof T Schütt , Michael Kampffmeyer , Klaus-Robert Müller , Oliver T Unke

SchNetPack: A Deep Learning Toolbox For Atomistic Systems.

Journal of chemical theory and computation

Avec: K T Schütt , P Kessel , M Gastegger , K A Nicoli , A Tkatchenko , K-R Müller

A deep neural network for molecular wave functions in quasi-atomic minimal basis representation.

The Journal of chemical physics

Avec: M Gastegger , A McSloy , M Luya , K T Schütt , R J Maurer

Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields.

The Journal of chemical physics

Avec: Huziel E Sauceda , Michael Gastegger , Stefan Chmiela , Klaus-Robert Müller , Alexandre Tkatchenko

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

Chemical reviews

Avec: John A Keith , Valentin Vassilev-Galindo , Bingqing Cheng , Stefan Chmiela , Michael Gastegger , Klaus-Robert Müller , Alexandre Tkatchenko

Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments.

Science advances

Avec: Oliver T Unke , Martin Stöhr , Stefan Ganscha , Thomas Unterthiner , Hartmut Maennel , Sergii Kashubin , Daniel Ahlin , Michael Gastegger , Leonardo Medrano Sandonas , Joshua T Berryman , Alexandre Tkatchenko , Klaus-Robert Müller

SchNetPack 2.0: A neural network toolbox for atomistic machine learning.

The Journal of chemical physics

Avec: Kristof T Schütt , Stefaan S P Hessmann , Niklas W A Gebauer , Jonas Lederer , Michael Gastegger

Réseau de co-auteurs

Klaus-Robert Müller 8 collaborations

Kristof T Schütt 7 collaborations

Oliver T Unke 4 collaborations

Stefan Chmiela 4 collaborations

Alexandre Tkatchenko 4 collaborations

Julia Westermayr 4 collaborations

Huziel E Sauceda 3 collaborations

Philipp Marquetand 3 collaborations

K T Schütt 3 collaborations

M Gastegger 3 collaborations

Leticia González 2 collaborations

A Tkatchenko 2 collaborations

K-R Müller 2 collaborations

R J Maurer 2 collaborations

Niklas W A Gebauer 2 collaborations

Stefaan S P Hessmann 2 collaborations

Jonas Lederer 2 collaborations

Igor Poltavsky 1 collaboration

Dóra Vörös 1 collaboration

Lisa Panzenboeck 1 collaboration

Florian Joerg 1 collaboration

Daniel Platero-Rochart 1 collaboration

Tatyana Krivobokova 1 collaboration

Gilbert Reibnegger 1 collaboration

Pedro A Sánchez-Murcia 1 collaboration

Reinhard J Maurer 1 collaboration

Jason Yim 1 collaboration

Andrew Campbell 1 collaboration

Emile Mathieu 1 collaboration

Andrew Y K Foong 1 collaboration

José Jiménez-Luna 1 collaboration

Sarah Lewis 1 collaboration

Victor Garcia Satorras 1 collaboration

Bastiaan S Veeling 1 collaboration

Frank Noé 1 collaboration

Regina Barzilay 1 collaboration

Tommi S Jaakkola 1 collaboration

Maximilian F S J Menger 1 collaboration

Sebastian Mai 1 collaboration

Michael Kampffmeyer 1 collaboration

P Kessel 1 collaboration

K A Nicoli 1 collaboration

A McSloy 1 collaboration

M Luya 1 collaboration

John A Keith 1 collaboration

Valentin Vassilev-Galindo 1 collaboration

Bingqing Cheng 1 collaboration

Martin Stöhr 1 collaboration

Stefan Ganscha 1 collaboration

Thomas Unterthiner 1 collaboration

Hartmut Maennel 1 collaboration

Sergii Kashubin 1 collaboration

Daniel Ahlin 1 collaboration

Leonardo Medrano Sandonas 1 collaboration

Joshua T Berryman 1 collaboration