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Learning stochastic multiscale models through normalizing flows

arXiv.org Machine Learning

Many systems in physics, engineering, and biology exhibit multiscale stochastic dynamics, where low-dimensional slow variables evolve under the influence of high-dimensional fast processes. In practice, observations are often limited to a single trajectory of the slow component, while the fast dynamics remain unobserved, making statistical learning challenging. Approaches based on partial differential equations (PDE), such as Fokker-Planck formulations, aim to characterize the evolution of probability densities, typically requiring dense space-time data or grid-based solvers. In contrast, we adopt a trajectory-based perspective and develop a data-driven framework for learning effective stochastic dynamics from a single observed path. We model the dynamics by coupled multiscale stochastic differential equations (SDEs) and first obtain a principled model reduction through stochastic averaging. Unlike generic model reduction techniques such as PCA, this respects the dynamical structure of the original system and explicitly incorporates the interaction between slow and fast scales. A central challenge, however, is that the reduced model depends on the invariant distribution of the fast process, which is a solution to an intractable and often unknown PDE. We introduce a novel learning framework that parameterizes the invariant distribution using normalizing flows, enabling expressive density modeling in the latent fast-variable space. The flow is trained end-to-end by optimizing a penalized likelihood objective induced by the reduced stochastic dynamics. Furthermore, we develop a Bayesian variational inference procedure for uncertainty quantification, employing a second normalizing flow to approximate the posterior distribution over model parameters. This yields a scalable approach to capturing epistemic uncertainty in multiscale systems.


Safe, Scalable, and Accurate Bayes Posterior Sampling for Large-Data Generalized Linear Mixed Models

arXiv.org Machine Learning

We consider the problem of scalable sampling algorithms to fit Bayesian generalized linear mixed models on large datasets. Stochastic gradient Langevin dynamics, coupled with smooth re-parameterizations of variance parameters, produces divergent Markov chains and cannot be reliably used for sampling covariance parameters of random effects. We advocate the use of a mirror Langevin dynamics algorithm, propose the novel stochastic mirror Langevin dynamics based on data subsampling, and provide concrete guidelines for its use in a Bayesian inference framework. Based on an explicit Wasserstein distance error bound between the posterior and its algorithmic approximation, we propose a post-processing step that yields an asymptotic, order-wise correct estimation of the posterior variance, eliminating the irreducible posterior variance estimation bias due to subsampling. Empirical performance of the method is evaluated through simulated experiments and a longitudinal study of pain trajectories in a study of breast cancer survivors.




1b9a80606d74d3da6db2f1274557e644-Paper.pdf

Neural Information Processing Systems

Theirdifference,albeitobvious,shouldalsobeemphasized: GD isdeterministic, and the same constant initial condition will always lead to the same iterates.


Thompson sampling: Precise arm-pull dynamics and adaptive inference

arXiv.org Machine Learning

Adaptive sampling schemes are well known to create complex dependence that may invalidate conventional inference methods. A recent line of work shows that this need not be the case for UCB-type algorithms in multi-armed bandits. A central emerging theme is a `stability' property with asymptotically deterministic arm-pull counts in these algorithms, making inference as easy as in the i.i.d. setting. In this paper, we study the precise arm-pull dynamics in another canonical class of Thompson-sampling type algorithms. We show that the phenomenology is qualitatively different: the arm-pull count is asymptotically deterministic if and only if the arm is suboptimal or is the unique optimal arm; otherwise it converges in distribution to the unique invariant law of an SDE. This dichotomy uncovers a unifying principle behind many existing (in)stability results: an arm is stable if and only if its interaction with statistical noise is asymptotically negligible. As an application, we show that normalized arm means obey the same dichotomy, with Gaussian limits for stable arms and a semi-universal, non-Gaussian limit for unstable arms. This not only enables the construction of confidence intervals for the unknown mean rewards despite non-normality, but also reveals the potential of developing tractable inference procedures beyond the stable regime. The proofs rely on two new approaches. For suboptimal arms, we develop an `inverse process' approach that characterizes the inverse of the arm-pull count process via a Stieltjes integral. For optimal arms, we adopt a reparametrization of the arm-pull and noise processes that reduces the singularity in the natural SDE to proving the uniqueness of the invariant law of another SDE. We prove the latter by a set of analytic tools, including the parabolic Hรถrmander condition and the Stroock-Varadhan support theorem.


Consistent Projection of Langevin Dynamics: Preserving Thermodynamics and Kinetics in Coarse-Grained Models

arXiv.org Artificial Intelligence

Coarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work presents a projection-based coarse-graining formalism for general underdamped Langevin dynamics. Following the Zwanzig projection approach, we derive a closed-form expression for the coarse grained dynamics. In addition, we show how the generator Extended Dynamic Mode Decomposition (gEDMD) method, which was developed in the context of Koopman operator methods, can be used to model the CG dynamics and evaluate its kinetic properties, such as transition timescales. Finally, we combine our approach with thermodynamic interpolation (TI), a generative approach to transform samples between thermodynamic conditions, to extend the scope of the approach across thermodynamic states without repeated numerical simulations. Using a two-dimensional model system, we demonstrate that the proposed method allows to accurately capture the thermodynamic and kinetic properties of the full-space model.


Reinforcement Learning in Queue-Reactive Models: Application to Optimal Execution

arXiv.org Artificial Intelligence

We investigate the use of Reinforcement Learning for the optimal execution of meta-orders, where the objective is to execute incrementally large orders while minimizing implementation shortfall and market impact over an extended period of time. Departing from traditional parametric approaches to price dynamics and impact modeling, we adopt a model-free, data-driven framework. Since policy optimization requires counterfactual feedback that historical data cannot provide, we employ the Queue-Reactive Model to generate realistic and tractable limit order book simulations that encompass transient price impact, and nonlinear and dynamic order flow responses. Methodologically, we train a Double Deep Q-Network agent on a state space comprising time, inventory, price, and depth variables, and evaluate its performance against established benchmarks. Numerical simulation results show that the agent learns a policy that is both strategic and tactical, adapting effectively to order book conditions and outperforming standard approaches across multiple training configurations. These findings provide strong evidence that model-free Reinforcement Learning can yield adaptive and robust solutions to the optimal execution problem.