List of works - Frank Noé

A scalable approach to the computation of invariant measures for high-dimensional Markovian systems

scientific article published on 29 January 2018

An efficient multi-scale Green's function reaction dynamics scheme.

scientific article

Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations.

scientific article published on 9 March 2018

Author Correction: VAMPnets for deep learning of molecular kinetics

scientific article published in Nature Communications

Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning

scientific article published on 01 September 2019

Coarse graining molecular dynamics with graph neural networks

scientific article published on 01 November 2020

Collective hydrogen-bond rearrangement dynamics in liquid water

scientific article published on 01 December 2018

Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling

scientific article

Deep learning to decompose macromolecules into independent Markovian domains

scientific article published in 2022

Deep-neural-network solution of the electronic Schrödinger equation

scientific article published on 23 September 2020

Deeptime: a Python library for machine learning dynamical models from time series data

scientific article published on 26 November 2021

Deflation reveals dynamical structure in nondominant reaction coordinates

scientific article published on 02 August 2019

Diffusion-influenced reaction rates in the presence of pair interactions

scientific article published on 01 October 2019

Efficient multi-objective molecular optimization in a continuous latent space

scientific article published on 08 July 2019

Estimation and uncertainty of reversible Markov models

scientific article published on November 2015

Grand canonical diffusion-influenced reactions: A stochastic theory with applications to multiscale reaction-diffusion simulations

scientific article published on 01 July 2018

Identification of kinetic order parameters for non-equilibrium dynamics

scientific article published on 01 April 2019

Kernel methods for detecting coherent structures in dynamical data

scientific article published on 01 December 2019

Large-scale simulation of biomembranes incorporating realistic kinetics into coarse-grained models

scientific article published on 11 June 2020

Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations

article

MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations

scientific article published on 01 June 2018

Markov Models of Molecular Kinetics

scientific article published on 01 November 2019

Markov state models of biomolecular conformational dynamics

scientific article

Nanoscale coupling of endocytic pit growth and stability

scientific article published on 27 November 2019

Nanoscopic compartmentalization of membrane protein motion at the axon initial segment

scientific article published on 3 October 2016

Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures

scientific article

Particle-based membrane model for mesoscopic simulation of cellular dynamics

scientific article published in January 2018

Projected metastable Markov processes and their estimation with observable operator models.

scientific article

Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations

scientific article

ReaDDy 2: Fast and flexible software framework for interacting-particle reaction dynamics

article

Reactive SINDy: Discovering governing reactions from concentration data

scientific article published on 01 January 2019

Single event visualization of unconventional secretion of FGF2

scientific article published on 23 November 2018

Structure prediction of protein-ligand complexes from sequence information with Umol

scientific article published in 2024

The mechanism of RNA base fraying: Molecular dynamics simulations analyzed with core-set Markov state models

scientific article published on 01 April 2019

Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics

scientific article published on 01 June 2018

VAMPnets for deep learning of molecular kinetics

scientific article published on 2 January 2018

Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations

scientific article published on April 2017

Variational selection of features for molecular kinetics

scientific article published on 01 May 2019

Variational tensor approach for approximating the rare-event kinetics of macromolecular systems.

scientific article published in February 2016

List of works by Frank Noé

A scalable approach to the computation of invariant measures for high-dimensional Markovian systems

An efficient multi-scale Green's function reaction dynamics scheme.

Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations.

Author Correction: VAMPnets for deep learning of molecular kinetics

Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning

Coarse graining molecular dynamics with graph neural networks

Collective hydrogen-bond rearrangement dynamics in liquid water

Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling

Deep learning to decompose macromolecules into independent Markovian domains

Deep-neural-network solution of the electronic Schrödinger equation

Deeptime: a Python library for machine learning dynamical models from time series data

Deflation reveals dynamical structure in nondominant reaction coordinates

Diffusion-influenced reaction rates in the presence of pair interactions

Efficient multi-objective molecular optimization in a continuous latent space

Estimation and uncertainty of reversible Markov models

Grand canonical diffusion-influenced reactions: A stochastic theory with applications to multiscale reaction-diffusion simulations

Identification of kinetic order parameters for non-equilibrium dynamics

Kernel methods for detecting coherent structures in dynamical data

Large-scale simulation of biomembranes incorporating realistic kinetics into coarse-grained models

Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations

MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations

Markov Models of Molecular Kinetics

Markov state models of biomolecular conformational dynamics

Nanoscale coupling of endocytic pit growth and stability

Nanoscopic compartmentalization of membrane protein motion at the axon initial segment

Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures

Particle-based membrane model for mesoscopic simulation of cellular dynamics

Projected metastable Markov processes and their estimation with observable operator models.

Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations

ReaDDy 2: Fast and flexible software framework for interacting-particle reaction dynamics

Reactive SINDy: Discovering governing reactions from concentration data

Single event visualization of unconventional secretion of FGF2

Structure prediction of protein-ligand complexes from sequence information with Umol

The mechanism of RNA base fraying: Molecular dynamics simulations analyzed with core-set Markov state models

Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics

VAMPnets for deep learning of molecular kinetics

Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations

Variational selection of features for molecular kinetics

Variational tensor approach for approximating the rare-event kinetics of macromolecular systems.