A Quasiresonant Smoothing Algorithm for the Fast Analysis of Selective Vibrational Excitation. - Christof Schütte (IMPACT Comput. Sci. Eng., 1993)

Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble: Efficient conformational analysis of RNA. - Alexander Fischer; Frank Cordes; Christof Schütte (J. Comput. Chem., 1998)

Computation of Essential Molecular Dynamics by Subdivision Techniques. - Peter Deuflhard; Michael Dellnitz; Oliver Junge; Christof Schütte (Computational Molecular Dynamics, 1999)

Numerical Integrators for Quantum-Classical Molecular Dynamics. - Peter Nettesheim; Christof Schütte (Computational Molecular Dynamics, 1999)

Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model. - Christof Schütte; Folkmar A. Bornemann (Computational Molecular Dynamics, 1999)

From simulation data to conformational ensembles: Structure and dynamics-based methods. - Wilhelm Huisinga; Christoph Best; Rainer Roitzsch; Christof Schütte; Frank Cordes (J. Comput. Chem., 1999)

Adaptive accuracy control for Car-Parrinello simulations. - Folkmar A. Bornemann; Christof Schütte (Numerische Mathematik, 1999)

On the Singular Limit of the Quantum-Classical Molecular Dynamics Model. - Christof Schütte; Folkmar A. Bornemann (SIAM J. Appl. Math., 1999)

An Averaging Principle for Fast Degrees of Freedom Exhibiting Long-Term Correlations. - Christof Schütte; Jessika Walter; Carsten Hartmann; Wilhelm Huisinga (Multiscale Model. Simul., 2004)

Adaptive approach for nonlinear sensitivity analysis of reaction kinetics. - Illia Horenko; Sönke Lorenz; Christof Schütte; Wilhelm Huisinga (J. Comput. Chem., 2005)

Beating the Noise: New Statistical Methods for Detecting Signals in MALDI-TOF Spectra Below Noise Level. - Tim O. F. Conrad; Alexander B. Leichtle; Andre Hagehülsmann; Elmar Diederichs; Sven Baumann; Joachim Thiery; Christof Schütte (CompLife, 2006)

Set-Oriented Dimension Reduction: Localizing Principal Component Analysis Via Hidden Markov Models. - Illia Horenko; Johannes Schmidt-Ehrenberg; Christof Schütte (CompLife, 2006)

Automated Model Reduction for Complex Systems Exhibiting Metastability. - Illia Horenko; Evelyn Dittmer; Alexander Fischer; Christof Schütte (Multiscale Model. Simul., 2006)

Identification of biomolecular conformations from incomplete torsion angle observations by hidden markov models. - Alexander Fischer; Sonja Waldhausen; Illia Horenko; Eike Meerbach; Christof Schütte (J. Comput. Chem., 2007)

Discrimination of dynamical system models for biological and chemical processes. - Sönke Lorenz; Elmar Diederichs; Regina Telgmann; Christof Schütte (J. Comput. Chem., 2007)

Generator estimation of Markov jump processes. - Philipp Metzner; Evelyn Dittmer; Tobias Jahnke; Christof Schütte (J. Comput. Phys., 2007)

Balancing of partially-observed stochastic differential equations. - Carsten Hartmann; Christof Schütte (CDC, 2008)

Automated Generation of Reduced Stochastic Weather Models I: Simultaneous Dimension and Model Reduction for Time Series Analysis. - Illia Horenko; Rupert Klein; Stamen Dolaptchiev; Christof Schütte (Multiscale Model. Simul., 2008)

Likelihood-Based Estimation of Multidimensional Langevin Models and Its Application to Biomolecular Dynamics. - Illia Horenko; Christof Schütte (Multiscale Model. Simul., 2008)

Transition Path Theory for Markov Jump Processes. - Philipp Metzner; Christof Schütte; Eric Vanden-Eijnden (Multiscale Model. Simul., 2008)

Macroscopic Dynamics of Complex Metastable Systems: Theory, Algorithms, and Application to B-DNA. - Illia Horenko; Evelyn Dittmer; Filip Lankas; John Maddocks; Philipp Metzner; Christof Schütte (SIAM J. Appl. Dyn. Syst., 2008)

On Metastable Conformational Analysis of Nonequilibrium Biomolecular Time Series. - Illia Horenko; Christof Schütte (Multiscale Model. Simul., 2009)

Balanced Truncation of Linear Second-Order Systems: A Hamiltonian Approach. - Carsten Hartmann; Valentina-Mira Vulcanov; Christof Schütte (Multiscale Model. Simul., 2010)

On the Approximation Quality of Markov State Models. - Marco Sarich; Frank Noé; Christof Schütte (Multiscale Model. Simul., 2010)

Optimal Fuzzy Aggregation of Networks. - Marco Sarich; Christof Schütte; Eric Vanden-Eijnden (Multiscale Model. Simul., 2010)

Free energy computation by controlled Langevin dynamics. - Juan C. Latorre; Carsten Hartmann; Christof Schütte (ICCS, 2010)

Sparse non-Gaussian component analysis. - Elmar Diederichs; Anatoli B. Juditsky; Vladimir G. Spokoiny; Christof Schütte (IEEE Trans. Inf. Theory, 2010)

Estimating the Eigenvalue Error of Markov State Models. - Natasa Djurdjevac; Marco Sarich; Christof Schütte (Multiscale Model. Simul., 2012)

Sequential Change Point Detection in Molecular Dynamics Trajectories. - Eike Meerbach; Juan C. Latorre; Christof Schütte (Multiscale Model. Simul., 2012)

Hybrid Stochastic-Deterministic Solution of the Chemical Master Equation. - Stephan Menz; Juan C. Latorre; Christof Schütte; Wilhelm Huisinga (Multiscale Model. Simul., 2012)

Optimal control of molecular dynamics using Markov state models. - Christof Schütte; Stefanie Winkelmann; Carsten Hartmann (Math. Program., 2012)

HIV-1 Polymerase Inhibition by Nucleoside Analogs: Cellular- and Kinetic Parameters of Efficacy, Susceptibility and Resistance Selection. - Max von Kleist; Philipp Metzner; Roland Marquet; Christof Schütte (PLoS Comput. Biol., 2012)

Loop-based Module Detection in Directed Networks. - Ralf Banisch; Christof Schütte; Natasa Djurdjevac Conrad (CoRR, 2014)

Modularity of Directed Networks: Cycle Decomposition Approach. - Natasa Djurdjevac Conrad; Ralf Banisch; Christof Schütte (CoRR, 2014)

Characterization of Rare Events in Molecular Dynamics. - Carsten Hartmann; Ralf Banisch; Marco Sarich; Tomasz Badowski; Christof Schütte (Entropy, 2014)

Markov State Models for Rare Events in Molecular Dynamics. - Marco Sarich; Ralf Banisch; Carsten Hartmann; Christof Schütte (Entropy, 2014)

Applications of the Cross-Entropy Method to Importance Sampling and Optimal Control of Diffusions. - Wei Zhang 065; Han Wang; Carsten Hartmann; Marcus Weber; Christof Schütte (SIAM J. Sci. Comput., 2014)

Solution of the chemical master equation by radial basis functions approximation with interface tracking. - Ivan Kryven; Susanna Röblitz; Christof Schütte (BMC Syst. Biol., 2015)

Logical-continuous modelling of post-translationally regulated bistability of curli fiber expression in Escherichia coli. - Kaveh Yousef; Adam Streck; Christof Schütte; Heike Siebert; Regine Hengge; Max von Kleist (BMC Syst. Biol., 2015)

Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model. - Patrick Gelß; Sebastian Matera; Christof Schütte (J. Comput. Phys., 2016)

Finding Dominant Structures of Nonreversible Markov Processes. - Natasa Djurdjevac Conrad; Marcus Weber; Christof Schütte (Multiscale Model. Simul., 2016)

Sparse Proteomics Analysis - a compressed sensing-based approach for feature selection and classification of high-dimensional proteomics mass spectrometry data. - Tim O. F. Conrad; Martin Genzel; Nada Cvetkovic; Niklas Wulkow; Alexander B. Leichtle; Jan Vybíral; Gitta Kutyniok; Christof Schütte (BMC Bioinform., 2017)

Simulation, identification and statistical variation in cardiovascular analysis (SISCA) - A software framework for multi-compartment lumped modeling. - Rudolf Huttary; Leonid Goubergrits; Christof Schütte; Stefan Bernhard (Comput. Biol. Medicine, 2017)

Variational Characterization of Free Energy: Theory and Algorithms. - Carsten Hartmann; Lorenz Richter; Christof Schütte; Wei Zhang 065 (Entropy, 2017)

Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics. - Wei Zhang 065; Christof Schütte (Entropy, 2017)

Nearest-neighbor interaction systems in the tensor-train format. - Patrick Gelß; Stefan Klus; Sebastian Matera; Christof Schütte (J. Comput. Phys., 2017)

Optimal Data-Driven Estimation of Generalized Markov State Models for Non-Equilibrium Dynamics. - Péter Koltai; Hao Wu 035; Frank Noé; Christof Schütte (Comput., 2018)

A kernel-based approach to molecular conformation analysis. - Stefan Klus; Andreas Bittracher; Ingmar Schuster; Christof Schütte (CoRR, 2018)

Molecular Dynamics vs. Stochastic Processes: Are We Heading Anywhere? - Giovanni Ciccotti; Mauro Ferrario; Christof Schütte (Entropy, 2018)

Human mobility and innovation spreading in ancient times: a stochastic agent-based simulation approach. - Natasa Djurdjevac Conrad; Luzie Helfmann; Johannes Zonker; Stefanie Winkelmann; Christof Schütte (EPJ Data Sci., 2018)

Transition Manifolds of Complex Metastable Systems - Theory and Data-Driven Computation of Effective Dynamics. - Andreas Bittracher; Péter Koltai; Stefan Klus; Ralf Banisch; Michael Dellnitz; Christof Schütte (J. Nonlinear Sci., 2018)

Data-Driven Model Reduction and Transfer Operator Approximation. - Stefan Klus; Feliks Nüske; Péter Koltai; Hao Wu 035; Ioannis G. Kevrekidis; Christof Schütte; Frank Noé (J. Nonlinear Sci., 2018)

A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics. - Péter Koltai; Christof Schütte (Multiscale Model. Simul., 2018)

Learning Chemical Reaction Networks from Trajectory Data. - Wei Zhang 065; Stefan Klus; Tim O. F. Conrad; Christof Schütte (SIAM J. Appl. Dyn. Syst., 2019)

Extending Transition Path Theory: Periodically Driven and Finite-Time Dynamics. - Luzie Helfmann; Enric Ribera Borrell; Christof Schütte; Péter Koltai (J. Nonlinear Sci., 2020)

Dimensionality Reduction of Complex Metastable Systems via Kernel Embeddings of Transition Manifolds. - Andreas Bittracher; Stefan Klus; Boumediene Hamzi; Péter Koltai; Christof Schütte (J. Nonlinear Sci., 2021)

Memory-Based Reduced Modelling and Data-Based Estimation of Opinion Spreading. - Niklas Wulkow; Péter Koltai; Christof Schütte (J. Nonlinear Sci., 2021)

Feature space approximation for kernel-based supervised learning. - Patrick Gelß; Stefan Klus; Ingmar Schuster; Christof Schütte (Knowl. Based Syst., 2021)

Coupling Particle-Based Reaction-Diffusion Simulations with Reservoirs Mediated by Reaction-Diffusion PDEs. - Margarita Kostré; Christof Schütte; Frank Noé; Mauricio J. Del Razo (Multiscale Model. Simul., 2021)

Inferring gene regulatory networks from single-cell RNA-seq temporal snapshot data requires higher-order moments. - Nomenjanahary Alexia Raharinirina; Felix Peppert; Max von Kleist; Christof Schütte; Vikram Sunkara (Patterns, 2021)

Understanding the romanization spreading on historical interregional networks in Northern Tunisia. - Margarita Kostré; Vikram Sunkara; Christof Schütte; Natasa Djurdjevac Conrad (Appl. Netw. Sci., 2022)

Solving eigenvalue PDEs of metastable diffusion processes using artificial neural networks. - Wei Zhang 065; Tiejun Li; Christof Schütte (J. Comput. Phys., 2022)

Kernel Autocovariance Operators of Stationary Processes: Estimation and Convergence. - Mattes Mollenhauer; Stefan Klus; Christof Schütte; Péter Koltai (J. Mach. Learn. Res., 2022)

On the Sufficient Condition for Solving the Gap-Filling Problem Using Deep Convolutional Neural Networks. - Felix Peppert; Max von Kleist; Christof Schütte; Vikram Sunkara (IEEE Trans. Neural Networks Learn. Syst., 2022)

On the Activation Space of ReLU equipped Deep Neural Networks. - Mustafa Chaukair; Christof Schütte; Vikram Sunkara (INNS DLIA@IJCNN, 2023)

Understanding recent deep-learning techniques for identifying collective variables of molecular dynamics. - Wei Zhang 065; Christof Schütte (CoRR, 2023)

Neural parameter calibration and uncertainty quantification for epidemic forecasting. - Thomas Gaskin; Tim Conrad 001; Grigorios A. Pavliotis; Christof Schütte (CoRR, 2023)

A Route to the Hydrodynamic Limit of a Reaction-Diffusion Master Equation Using Gradient Structures. - Alberto Montefusco; Christof Schütte; Stefanie Winkelmann (SIAM J. Appl. Math., 2023)

Overcoming the timescale barrier in molecular dynamics: Transfer operators, variational principles and machine learning. - Christof Schütte; Stefan Klus; Carsten Hartmann (Acta Numer., 2023)

Optimal Reaction Coordinates: Variational Characterization and Sparse Computation. - Andreas Bittracher; Mattes Mollenhauer; Péter Koltai; Christof Schütte (Multiscale Model. Simul., 2023)

Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists. - Christopher Secker; Konstantin Fackeldey; Marcus Weber; Sourav Ray; Christoph Gorgulla; Christof Schütte (J. Cheminformatics, 2023)

Improving Control Based Importance Sampling Strategies for Metastable Diffusions via Adapted Metadynamics. - Enric Ribera Borrell; Jannes Quer; Lorenz Richter; Christof Schütte (SIAM J. Sci. Comput., 2024)

Chimeric U-Net - Modifying the standard U-Net towards explainability. - Kenrick Schulze; Felix Peppert; Christof Schütte; Vikram Sunkara (Artif. Intell., 2025)

An efficient first-order conditional gradient algorithm in data-driven sparse identification of nonlinear dynamics to solve sparse recovery problems under noise. - Alejandro Carderera; Sebastian Pokutta; Christof Schütte; Martin Weiser (J. Comput. Appl. Math., 2025)

Approximating Particle-Based Clustering Dynamics by Stochastic PDEs. - Nathalie Wehlitz; Mohsen Sadeghi; Alberto Montefusco; Christof Schütte; Grigorios A. Pavliotis; Stefanie Winkelmann (SIAM J. Appl. Dyn. Syst., 2025)

Riemannian Denoising Diffusion Probabilistic Models. - Zichen Liu; Wei Zhang 065; Christof Schütte; Tiejun Li (CoRR, 2025)

Reinforcement Learning with Random Time Horizons. - Enric Ribera Borrell; Lorenz Richter; Christof Schütte (CoRR, 2025)