arXiv subjects

Christof Schütte

Publications and source records attributed to Christof Schütte.

At least 19 recordsLinked to original sources

arXiv2026

Importance sampling of unbounded random stopping times: computing committor functions and exit rates without reweighting

Rare events in molecular dynamics are often related to noise-induced transitions between different macroscopic states (e.g., in protein folding). A common feature of these rare transitions is that they happen on timescales that are on average exponentially long compared to the characteristic timescale of the system, with waiting time distributions that have (sub)exponential tails and infinite support. As a result, sampling such rare events can lead to trajectories that can be become arbitrarily long, with not too low probability, which makes the reweighting of such trajectories a real challenge. Here, we discuss rare event simulation by importance sampling from a variational perspective, with a focus on {the computation of committor functions and mean first exit times that both play a prominent role in molecular dynamics}. The idea is to design importance sampling schemes that (a) reduce the variance of a rare event estimator while controlling the average length of the trajectories and (b) that do not require the reweighting of possibly very long trajectories. In doing so, we study different stochastic control formulations for committor and mean first exit times, which we compare both from a theoretical and a computational point of view, including numerical studies of some benchmark examples.

math.PR↗

arXiv2026

The two-sided Bogoliubov inequality in von Neumann algebras conceptualizes the free energy--quantum correlations link

The quantum-mechanical two-sided Bogoliubov inequality provides upper and lower bounds for the free energy required to separate a system of interacting particles into independent subsystems. The bounds can be calculated straightforwardly from the ensemble average of the interface energy, bypassing the direct evaluation of the free energy. In this work, we generalize the two-sided Bogoliubov inequality to arbitrary von Neumann algebras by employing the Araki-Uhlmann relative entropy and the framework of unbounded perturbation theory of KMS states. Furthermore, we obtain variational expressions for the relative free energy that extend existing bounded-perturbation principles to the unbounded setting. Crucially, these mathematical developments yield a physically well-founded thermodynamic criterion for the quantification of entanglement in infinite-dimensional systems.

math-ph↗

arXiv2026

Closed-Loop Generative Selection: Convergence, Memory, and Noisy Oracles

Closed-loop generative selection has become a workhorse of computational drug discovery: a learned generative model proposes candidate molecules, a fitness oracle scores them, the best are kept, and the model is retrained on this elite set before the next round. Despite its wide use, the method has lacked a rigorous convergence theory, largely because retraining the model each round breaks the Markov property on which classical evolutionary-algorithm analysis relies. We develop a self-contained theory of convergence and expected running time for this class of algorithms. By recovering a Markov structure on an enlarged state space, we show that elitism makes the search absorbing, and we prove almost-sure convergence together with a runtime bound that decomposes the search into the time spent escaping each fitness level. We then analyse the role of the model's memory---how much of the past it is trained on. When learning improves steadily with more data, deeper memory never hurts; when it does not, an exit-time analysis pinpoints the optimal memory depth and shows that excess memory can actually slow convergence. The theory extends to multi-objective search and to noisy oracles: we quantify how many repeated evaluations certify progress under light-tailed noise, and how robust estimators restore guarantees under heavy tails. Recast in terms of oracle evaluations - the true bottleneck in drug design - the analysis yields a concrete, evaluation-minimal strategy. Areproducible study confirms the predictions, including the surprising cost of excess memory. We close with three open problems.

math.NA↗

arXiv2026

Mean-field optimal control with stochastic leaders

We consider interacting agent systems with a large number of stochastic agents influenced by a fixed number of external stochastic lead agents. Such settings arise, for example in models of opinion dynamics, where a small number of leaders can steer the behaviour of a large population of followers. In this context, we study a partial mean-field limit where the number of followers tends to infinity, while the number of leaders stays constant. The partial mean-field limit dynamics is then given by a McKean-Vlasov stochastic differential equation (SDE) for the followers, coupled to a controlled Itô-SDE governing the dynamics of the lead agents. For a given cost functional that the lead agents seek to minimise, we show that the unique optimal control of the finite agent system converges to the optimal control of the limiting system. This establishes that the low-dimensional control of the partial (mean-field) system provides an effective approximation for controlling the high-dimensional finite agent system. In addition, we propose a stochastic gradient descent algorithm that can efficiently approximate the mean-field control. Our theoretical results are illustrated on opinion dynamics model with lead agents, where the control objective is to drive the followers to reach consensus.

math.OC↗

arXiv2026

Riemannian Denoising Diffusion Probabilistic Models

We propose Riemannian Denoising Diffusion Probabilistic Models (RDDPMs) for learning distributions on submanifolds of Euclidean space that are level sets of functions, including most of the manifolds relevant to applications. Existing methods for generative modeling on manifolds rely on substantial geometric information such as geodesic curves or eigenfunctions of the Laplace-Beltrami operator and, as a result, they are limited to manifolds where such information is available. In contrast, our method, built on a projection scheme, can be applied to more general manifolds, as it only requires being able to evaluate the value and the first order derivatives of the function that defines the submanifold. We provide a theoretical analysis of our method in the continuous-time limit, which elucidates the connection between our RDDPMs and score-based generative models on manifolds. The capability of our method is demonstrated on datasets from previous studies and on new datasets sampled from two high-dimensional manifolds, i.e. $\mathrm{SO}(10)$ and the configuration space of molecular system alanine dipeptide with fixed dihedral angle.

cs.LG↗

arXiv2026

Topology of the Generalized Nash Equilibrium Problem

The Generalized Nash Equilibrium Problem refers to the question of the existence of a Nash equilibrium in an abstract economy. This model is due to Kenneth J. Arrow and Gerard Debreu in their pioneering work from 1954. An abstract economy is an extension of John Nash's original concept of a non-cooperative game from the 1950's. Here players selfishly seek to maximize their profits, which may depend on the others' choices. The novelty of an abstract economy is that the players may now mutually constrain each-other in their decision-making. A Nash equilibrium is reached when no player alone can increase his profit by a unilateral change of strategy. Abstract economies have found widespread applications from welfare economy, economic analysis and policy-making to constrained optimization, partial differential equations and optimal allocation. We generalize Leigh Tesfatsion's Nash equilibrium existence result to abstract economies without resorting to commonly employed convexity assumptions, thereby also re-proving all known Nash equilibrium existence results as special cases. A key element of our proof is the translation of the Generalized Nash Equilibrium Problem into the question of the existence of a coincidence of two particularly defined maps, and the application of a coincidence result from algebraic topology due to Samuel Eilenberg and Deane Montgomery in 1946.Additionally, we provide examples of abstract economies which satisfy the assumptions of our main result, but due to lacking convexity assumptions, do not satisfy the assumptions of other classical results.

math.AT↗

arXiv2026

Data-driven Reduction of Transfer Operators for Particle Clustering Dynamics

We develop an operator-based framework to coarse-grain interacting particle systems that exhibit clustering dynamics. Starting from the particle-based transfer operator, we first construct a sequence of reduced representations: the operator is projected onto concentrations and then further reduced by representing the concentration dynamics on a geometric low-dimensional manifold and an adapted finite-state discretization. The resulting coarse-grained transfer operator is finally estimated from dynamical simulation data by inferring the transition probabilities between the Markov states. Applied to systems with multichromatic and Morse interaction potentials, the reduced model reproduces key features of the clustering process, including transitions between cluster configurations and the emergence of metastable states. Spectral analysis and transition-path analysis of the estimated operator reveal implied time scales and dominant transition pathways, providing an interpretable and efficient description of particle-clustering dynamics.

cond-mat.stat-mech↗

arXiv2026

Effective Dynamics and Transition Pathways from Koopman-Inspired Neural Learning of Collective Variables

The ISOKANN (Invariant Subspaces of Koopman Operators Learned by Artificial Neural Networks) framework provides a data-driven route to extract collective variables (CVs) and effective dynamics from complex molecular systems. In this work, we integrate the theoretical foundation of Koopman operators with Krylov-like subspace algorithms, and reduced dynamical modeling to build a coherent picture of how to describe metastable transitions in high-dimensional systems based on CVs. Starting from the identification of CVs based on dominant invariant subspaces, we derive the corresponding effective dynamics on the latent space and connect these to transition rates and times, committor functions, and transition pathways. The combination of Koopman-based learning and reduced-dimensional effective dynamics yields a principled framework for computing transition rates and pathways from simulation data. Numerical experiments on one-, two-, and three-dimensional benchmark potentials illustrate the ability of ISOKANN to reconstruct the coarse-grained kinetics and reproduce transition times across enthalpic and entropic barriers.

math.DS↗

arXiv2026

Generative modeling of conditional probability distributions on the level-sets of collective variables

Given a probability distribution $μ$ in $\mathbb{R}^d$ represented by data, we study in this paper the generative modeling of the corresponding conditional probability distributions on the level-sets of a collective variable $ξ:\mathbb{R}^d \rightarrow \mathbb{R}^k$, where $1 \le k<d$. We propose a general and efficient learning approach that can learn generative models on different level-sets of $ξ$ simultaneously. To improve the learning quality on level-sets in low-probability regions, we also propose a data enrichment strategy by utilizing data from enhanced sampling techniques. We demonstrate the effectiveness of our proposed learning approach through concrete numerical examples. The proposed approach is potentially useful for the generative modeling of molecular systems in biophysics.

stat.ML↗

arXiv2026

On-the-Fly Lifting of Coarse Reaction-Coordinate Paths to Full-Dimensional Transition Path Ensembles

Effective dynamics on a low-dimensional collective-variable (CV) or latent space can be simulated far more cheaply than the underlying high-dimensional stochastic system, but exploiting such coarse predictions requires lifting: turning a coarse CV trajectory into dynamically consistent full-dimensional states and path ensembles, without relying on global sampling of invariant or conditional fiber measures. We present a local, on-the-fly lifting strategy based on guided full-system trajectories. First an effective model in CV space is used to obtain a coarse reference trajectory. Then, an ensemble of full-dimensional trajectories is generated from a guided version of the original dynamics, where the guidance steers the trajectory to track the CV reference path. Because guidance biases the path distribution, we correct it via pathwise Girsanov reweighting, yielding a correct-by-construction importance-sampling approximation of the conditional law of the uncontrolled dynamics. We further connect the approach to stochastic optimal control, clarifying how coarse models can inform variance-reducing guidance for rare-event quantities. Numerical experiments demonstrate that inexpensive coarse transition paths can be converted into realistic full-system transition pathways (including barrier crossings and detours) and can accelerate estimation of transition pathways and statistics while providing minimal bias through weighted ensembles.

math.DS↗

arXiv2026

Existence of Multilateral Nash equilibria for families of games

This paper introduces two fundamentally new concepts to game theory: multilateral Nash equilibria and families of games. Starting with non-cooperative games, we show how these notions together seamlessly integrate into and naturally extend the classical theory, and simultaneously enable us to prove a powerful (multilateral) Nash equilibrium existence result with minimal assumptions on the game. Classically, a Nash equilibrium is a global strategy such that whichever player unilaterally deviates from the equilibrium, also reduces his own profit. For a k-lateral Nash equilibrium we now require that whichever group of k players collectively changes their strategies, also reduces all of the deviating players' profits. In this way, we obtain a filtration of equilibria, where the higher-lateral equilibria are less frequent. Furthermore, we derive an existence criterion for multilateral Nash equilibria and demonstrate how it reflects the increasing rarity of higher-lateral equilibria. Additionally, we show that some classical games have higher-lateral Nash equilibria, which in every case reveal the structure of these games from a new point of view. A family of games is a parameterized collection of non-cooperative games, where the parameter affects every aspect of the game. Typically, we assume that this dependence is continuous, thereby introducing a new structure. That way, we can avoid analyzing the games one at a time, and instead treat the family as a whole. This allows the parameter to take a central role in our theory, and shifts our attention from seeking a special strategy to searching for a special game with preferred strategies. Our main result proves the existence of a multilateral equilibrium in a family of games, maintaining minimalistic assumptions on the games individually. Surprisingly, the clique covering number of the Kneser graph makes a central appearance.

math.AT↗

arXiv2025

Assessing local deformation and computing scalar curvature with nonlinear conformal regularization of decoders

One aim of dimensionality reduction is to discover the main factors that explain the data, and as such is paramount to many applications. When working with high dimensional data, autoencoders offer a simple yet effective approach to learn low-dimensional representations. The two components of a general autoencoder consist first of an encoder that maps the observed data onto a latent space; and second a decoder that maps the latent space back to the original observation space, which allows to learn a low-dimensional manifold representation of the original data. In this article, we introduce a new type of geometric regularization for decoding maps approximated by deep neural networks, namely nonlinear conformal regularization. This regularization procedure permits local variations of the decoder map and comes with a new scalar field called conformal factor which acts as a quantitative indicator of the amount of local deformation sustained by the latent space when mapped into the original data space. We also show that this regularization technique allows the computation of the scalar curvature of the learned manifold. Implementation and experiments on the Swiss roll and CelebA datasets are performed to illustrate how to obtain these quantities from the architecture.

cs.LG↗

arXiv2025

Reinforcement Learning with Random Time Horizons

We extend the standard reinforcement learning framework to random time horizons. While the classical setting typically assumes finite and deterministic or infinite runtimes of trajectories, we argue that multiple real-world applications naturally exhibit random (potentially trajectory-dependent) stopping times. Since those stopping times typically depend on the policy, their randomness has an effect on policy gradient formulas, which we (mostly for the first time) derive rigorously in this work both for stochastic and deterministic policies. We present two complementary perspectives, trajectory or state-space based, and establish connections to optimal control theory. Our numerical experiments demonstrate that using the proposed formulas can significantly improve optimization convergence compared to traditional approaches.

cs.LG↗

arXiv2025

On finding optimal collective variables for complex systems by minimizing the deviation between effective and full dynamics

This paper is concerned with collective variables, or reaction coordinates, that map a discrete-in-time Markov process $X_n$ in $\mathbb{R}^d$ to a (much) smaller dimension $k \ll d$. We define the effective dynamics under a given collective variable map $ξ$ as the best Markovian representation of $X_n$ under $ξ$. The novelty of the paper is that it gives strict criteria for selecting optimal collective variables via the properties of the effective dynamics. In particular, we show that the transition density of the effective dynamics of the optimal collective variable solves a relative entropy minimization problem from certain family of densities to the transition density of $X_n$. We also show that many transfer operator-based data-driven numerical approaches essentially learn quantities of the effective dynamics. Furthermore, we obtain various error estimates for the effective dynamics in approximating dominant timescales / eigenvalues and transition rates of the original process $X_n$ and how optimal collective variables minimize these errors. Our results contribute to the development of theoretical tools for the understanding of complex dynamical systems, e.g. molecular kinetics, on large timescales. These results shed light on the relations among existing data-driven numerical approaches for identifying good collective variables, and they also motivate the development of new methods.

math.OC↗

arXiv2025

Approximating particle-based clustering dynamics by stochastic PDEs

This work proposes stochastic partial differential equations (SPDEs) as a practical tool to replicate clustering effects of more detailed particle-based dynamics. Inspired by membrane-mediated receptor dynamics on cell surfaces, we formulate a stochastic particle-based model for diffusion and pairwise interaction of particles, leading to intriguing clustering phenomena. Employing numerical simulation and cluster detection methods, we explore the approximation of the particle-based clustering dynamics through mean-field approaches. We find that SPDEs successfully reproduce spatiotemporal clustering dynamics, not only in the initial cluster formation period, but also on longer time scales where the successive merging of clusters cannot be tracked by deterministic mean-field models. The computational efficiency of the SPDE approach allows us to generate extensive statistical data for parameter estimation in a simpler model that uses a Markov jump process to capture the temporal evolution of the cluster number.

q-bio.QM↗

arXiv2024

Koopman-Based Surrogate Models for Multi-Objective Optimization of Agent-Based Systems

Agent-based models (ABMs) provide an intuitive and powerful framework for studying social dynamics by modeling the interactions of individuals from the perspective of each individual. In addition to simulating and forecasting the dynamics of ABMs, the demand to solve optimization problems to support, for example, decision-making processes naturally arises. Most ABMs, however, are non-deterministic, high-dimensional dynamical systems, so objectives defined in terms of their behavior are computationally expensive. In particular, if the number of agents is large, evaluating the objective functions often becomes prohibitively time-consuming. We consider data-driven reduced models based on the Koopman generator to enable the efficient solution of multi-objective optimization problems involving ABMs. In a first step, we show how to obtain data-driven reduced models of non-deterministic dynamical systems (such as ABMs) that depend potentially nonlinearly on control inputs. We then use them in the second step as surrogate models to solve multi-objective optimal control problems. We first illustrate our approach using the example of a voter model, where we compute optimal controls to steer the agents to a predetermined majority, and then using the example of an epidemic ABM, where we compute optimal containment strategies in a prototypical situation. We demonstrate that the surrogate models effectively approximate the Pareto-optimal points of the ABM dynamics by comparing the surrogate-based results with test points, where the objectives are evaluated using the ABM. Our results show that when objectives are defined by the dynamic behavior of ABMs, data-driven surrogate models support or even enable the solution of multi-objective optimization problems.

math.DS↗

arXiv2023

Neural parameter calibration and uncertainty quantification for epidemic forecasting

The recent COVID-19 pandemic has thrown the importance of accurately forecasting contagion dynamics and learning infection parameters into sharp focus. At the same time, effective policy-making requires knowledge of the uncertainty on such predictions, in order, for instance, to be able to ready hospitals and intensive care units for a worst-case scenario without needlessly wasting resources. In this work, we apply a novel and powerful computational method to the problem of learning probability densities on contagion parameters and providing uncertainty quantification for pandemic projections. Using a neural network, we calibrate an ODE model to data of the spread of COVID-19 in Berlin in 2020, achieving both a significantly more accurate calibration and prediction than Markov-Chain Monte Carlo (MCMC)-based sampling schemes. The uncertainties on our predictions provide meaningful confidence intervals e.g. on infection figures and hospitalisation rates, while training and running the neural scheme takes minutes where MCMC takes hours. We show convergence of our method to the true posterior on a simplified SIR model of epidemics, and also demonstrate our method's learning capabilities on a reduced dataset, where a complex model is learned from a small number of compartments for which data is available.

cs.LG↗

arXiv2023

Improving control based importance sampling strategies for metastable diffusions via adapted metadynamics

Sampling rare events in metastable dynamical systems is often a computationally expensive task and one needs to resort to enhanced sampling methods such as importance sampling. Since we can formulate the problem of finding optimal importance sampling controls as a stochastic optimization problem, this then brings additional numerical challenges and the convergence of corresponding algorithms might as well suffer from metastabilty. In this article, we address this issue by combining systematic control approaches with the heuristic adaptive metadynamics method. Crucially, we approximate the importance sampling control by a neural network, which makes the algorithm in principle feasible for high-dimensional applications. We can numerically demonstrate in relevant metastable problems that our algorithm is more effective than previous attempts and that only the combination of the two approaches leads to a satisfying convergence and therefore to an efficient sampling in certain metastable settings.

math.OC↗