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Oliver T. Unke
Researcher, Google DeepMind
Joined
November 2019
Names
Oliver T. Unke
(Preferred)
,
Oliver Thorsten Unke
,
Oliver Unke
,
Oliver T Unke
Emails
****@googlemail.com
(Confirmed)
,
****@google.com
(Confirmed)
Personal Links
Google Scholar
DBLP
ORCID
Career & Education History
Researcher
Google DeepMind
(google.com)
2021
–
Present
Postdoc
TU Berlin
(tu-berlin.de)
2019
–
2021
PhD student
University of Basel
(unibas.ch)
2015
–
2019
Advisors, Relations & Conflicts
Postdoc Advisor
Klaus-Robert Müller
2019
–
2021
PhD Advisor
Markus Meuwly
2015
–
2019
Expertise
message-passing neural networks
Present
deep learning
Present
computational chemistry
Present
machine learning
Present
Publications
Learning Hamiltonian Flow Maps: Mean Flow Consistency for Large-Timestep Molecular Dynamics
Winfried Ripken
,
Michael Plainer
,
Gregor Lied
,
Thorben Frank
,
Oliver T. Unke
,
Stefan Chmiela
,
Frank Noe
,
Klaus Robert Muller
AI4Mat-ICLR-2026 Spotlight
Readers:
Everyone
Sampling 3D Molecular Conformers with Diffusion Transformers
Thorben Frank
,
Winfried Ripken
,
Gregor Lied
,
Klaus Robert Muller
,
Oliver T. Unke
,
Stefan Chmiela
NeurIPS2025-AI4Science Poster
Readers:
Everyone
Sampling 3D Molecular Conformers with Diffusion Transformers
Thorben Frank
,
Winfried Ripken
,
Gregor Lied
,
Klaus Robert Muller
,
Oliver T. Unke
,
Stefan Chmiela
NeurIPS 2025 poster
Readers:
Everyone
Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields
Adil Kabylda
,
Thorben Frank
,
Sergio Suárez-Dou
,
Almaz Khabibrakhmanov
,
Leonardo Medrano Sandonas
,
Oliver T. Unke
,
Stefan Chmiela
,
Klaus Robert Muller
,
Alexandre Tkatchenko
AI4X 2025 Oral
Readers:
Everyone
E3x: E(3)-Equivariant Deep Learning Made Easy
Oliver T. Unke
,
Hartmut Maennel
CoRR 2024
Readers:
Everyone
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies
Luis Itza Vazquez-Salazar
,
Eric Boittier
,
Oliver Thorsten Unke
,
Markus Meuwly
07 Feb 2023
OpenReview Archive Direct Upload
Readers:
Everyone
From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields
J. Thorben Frank
,
Oliver T. Unke
,
Klaus-Robert Müller
,
Stefan Chmiela
CoRR 2023
Readers:
Everyone
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems
Thorben Frank
,
Oliver Thorsten Unke
,
Klaus Robert Muller
Published: 31 Oct 2022, Last Modified: 09 Jan 2023
NeurIPS 2022 Accept
Readers:
Everyone
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems
J. Thorben Frank
,
Oliver T. Unke
,
Klaus-Robert Müller
NeurIPS 2022
Readers:
Everyone
Automatic Identification of Chemical Moieties
Jonas Lederer
,
Michael Gastegger
,
Kristof T. Schütt
,
Michael Kampffmeyer
,
Klaus-Robert Müller
,
Oliver T. Unke
2022 (modified: 11 Apr 2023)
CoRR 2022
Readers:
Everyone
View all 21 publications
Co-Authors
Adil Kabylda
Alexandre Tkatchenko
Almaz Khabibrakhmanov
Daniel Ahlin
Debasish Koner
Eric Boittier
Frank Noe
Gregor Lied
Hartmut Maennel
Huziel E. Sauceda
J. Thorben Frank
Jonas Lederer
Klaus Robert Muller
Klaus-Robert Müller
Kristof Schütt
Kristof T Schütt
Kristof T. Schütt
Leonardo Medrano Sandonas
Luis Itza Vazquez-Salazar
Mario Geiger
Markus Meuwly
Martin Stöhr
Michael Gastegger
Michael Kampffmeyer
Michael Plainer
View all 37 co-authors