Frank Noé

Freie Universität Berlin — Germany

Biochemistry, Genetics and Molecular Biology · Life Sciences

70h-index24.0kcitations405works12.52yr avg
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Research Topics

Protein Structure and Dynamics(167), Machine Learning in Materials Science(92), Spectroscopy and Quantum Chemical Studies(50), Computational Drug Discovery Methods(43), Mass Spectrometry Techniques and Applications(35)

Publications405 total

Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
ArXiv.org·2026Open Access
Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models
arXiv (Cornell University)·2026Open Access
Integrative modelling reveals the structure of the human Mic60-Mic19 subcomplex and its role as a diffusion barrier in mitochondria
2026Open Access
Accelerating scientific discovery with the common task framework
arXiv (Cornell University)·2025Open Access
Secondary structure transitions and dual PIP2 binding define cardiac KCNQ1-KCNE1 channel gating
Cell Research·2025· 3 citedOpen Access
Author response: Conformational changes, excess area, and elasticity of the Piezo protein-membrane nanodome from coarse-grained and atomistic simulations
2025Open Access
Conformational changes, excess area, and elasticity of the Piezo protein-membrane nanodome from coarse-grained and atomistic simulations
eLife·2025· 1 citedOpen Access
Operator forces for coarse-grained molecular dynamics
The Journal of Chemical Physics·2025· 3 citedOpen Access
Partitioning the electronic wave function using deep variational Monte Carlo
The Journal of Chemical Physics·2025Open Access
Author response: Conformational changes, excess area, and elasticity of the Piezo protein-membrane nanodome from coarse-grained and atomistic simulations
2025Open Access
Conformational changes, excess area, and elasticity of the Piezo protein-membrane nanodome from coarse-grained and atomistic simulations
2025Open Access
Simulations and active learning enable efficient identification of an experimentally-validated broad coronavirus inhibitor
Nature Communications·2025· 1 citedOpen Access
Navigating protein landscapes with a machine-learned transferable coarse-grained model
Nature Chemistry·2025· 25 citedOpen Access
Deep quantum Monte Carlo approach for polaritonic chemistry
The Journal of Chemical Physics·2025· 2 citedOpen Access
Scalable emulation of protein equilibrium ensembles with generative deep learning
Science·2025· 112 cited
Operator Forces For Coarse-Grained Molecular Dynamics
arXiv (Cornell University)·2025Open Access
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
ArXiv.org·2025· 1 citedOpen Access
The need to implement FAIR principles in biomolecular simulations
Nature Methods·2025· 38 citedOpen Access
Extending the RANGE of Graph Neural Networks: Relaying Attention Nodes for Global Encoding
2025Open Access
Artificially intelligent Maxwell’s demon for optimal control of open quantum systems
Quantum Science and Technology·2025· 2 citedOpen Access
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Frequent Co-authors

Hao Wu(8), Cecilia Clementi(8), Christof Schütte(6), Fabian Paul(6), Gianni De Fabritiis(6), Christoph Wehmeyer(5), Simon Olsson(5), Johannes Schöneberg(5), Nuria Plattner(4), York Posor(4), Volker Haucke(4), Jan-Hendrik Prinz(3), Marco Sarich(3), Bettina G. Keller(3), John D. Chodera(3), Guillermo Pérez‐Hernández(3), Adrià Pérez(3), Stefan Doerr(3), Katja Faelber(3), Oliver Daumke(3)