Nathanael Bosch

Nathanael Bosch, Adrien Corenflos, Fatemeh Yaghoobi et al.

Probabilistic numerical solvers for ordinary differential equations (ODEs) treat the numerical simulation of dynamical systems as problems of Bayesian state estimation. Aside from producing posterior distributions over ODE solutions and thereby quantifying the numerical approximation error of the method itself, one less-often noted advantage of this formalism is the algorithmic flexibility gained by formulating numerical simulation in the framework of Bayesian filtering and smoothing. In this paper, we leverage this flexibility and build on the time-parallel formulation of iterated extended Kalman smoothers to formulate a parallel-in-time probabilistic numerical ODE solver. Instead of simulating the dynamical system sequentially in time, as done by current probabilistic solvers, the proposed method processes all time steps in parallel and thereby reduces the span cost from linear to logarithmic in the number of time steps. We demonstrate the effectiveness of our approach on a variety of ODEs and compare it to a range of both classic and probabilistic numerical ODE solvers.

Ori Press, Brandon Amos, Haoyu Zhao et al. · princeton, uw

Despite progress in language model (LM) capabilities, evaluations have thus far focused on models' performance on tasks that humans have previously solved, including in programming (Jimenez et al., 2024) and mathematics (Glazer et al., 2024). We therefore propose testing models' ability to design and implement algorithms in an open-ended benchmark: We task LMs with writing code that efficiently solves computationally challenging problems in computer science, physics, and mathematics. Our AlgoTune benchmark consists of 154 coding tasks collected from domain experts and a framework for validating and timing LM-synthesized solution code, which is compared to reference implementations from popular open-source packages. In addition, we develop a baseline LM agent, AlgoTuner, and evaluate its performance across a suite of frontier models. AlgoTuner uses a simple, budgeted loop that edits code, compiles and runs it, profiles performance, verifies correctness on tests, and selects the fastest valid version. AlgoTuner achieves an average 1.72x speedup against our reference solvers, which use libraries such as SciPy, sk-learn and CVXPY. However, we find that current models fail to discover algorithmic innovations, instead preferring surface-level optimizations. We hope that AlgoTune catalyzes the development of LM agents exhibiting creative problem solving beyond state-of-the-art human performance.

Jonas Beck, Nathanael Bosch, Michael Deistler et al.

Ordinary differential equations (ODEs) are widely used to describe dynamical systems in science, but identifying parameters that explain experimental measurements is challenging. In particular, although ODEs are differentiable and would allow for gradient-based parameter optimization, the nonlinear dynamics of ODEs often lead to many local minima and extreme sensitivity to initial conditions. We therefore propose diffusion tempering, a novel regularization technique for probabilistic numerical methods which improves convergence of gradient-based parameter optimization in ODEs. By iteratively reducing a noise parameter of the probabilistic integrator, the proposed method converges more reliably to the true parameters. We demonstrate that our method is effective for dynamical systems of different complexity and show that it obtains reliable parameter estimates for a Hodgkin-Huxley model with a practically relevant number of parameters.

Nathanael Bosch, Oleksandr Shchur, Nick Erickson et al.

Ensembling is a powerful technique for improving the accuracy of machine learning models, with methods like stacking achieving strong results in tabular tasks. In time series forecasting, however, ensemble methods remain underutilized, with simple linear combinations still considered state-of-the-art. In this paper, we systematically explore ensembling strategies for time series forecasting. We evaluate 33 ensemble models -- both existing and novel -- across 50 real-world datasets. Our results show that stacking consistently improves accuracy, though no single stacker performs best across all tasks. To address this, we propose a multi-layer stacking framework for time series forecasting, an approach that combines the strengths of different stacker models. We demonstrate that this method consistently provides superior accuracy across diverse forecasting scenarios. Our findings highlight the potential of stacking-based methods to improve AutoML systems for time series forecasting.

Dingling Yao, Filip Tronarp, Nathanael Bosch

Filtering-based probabilistic numerical solvers for ordinary differential equations (ODEs), also known as ODE filters, have been established as efficient methods for quantifying numerical uncertainty in the solution of ODEs. In practical applications, however, the underlying dynamical system often contains uncertain parameters, requiring the propagation of this model uncertainty to the ODE solution. In this paper, we demonstrate that ODE filters, despite their probabilistic nature, do not automatically solve this uncertainty propagation problem. To address this limitation, we present a novel approach that combines ODE filters with numerical quadrature to properly marginalize over uncertain parameters, while accounting for both parameter uncertainty and numerical solver uncertainty. Experiments across multiple dynamical systems demonstrate that the resulting uncertainty estimates closely match reference solutions. Notably, we show how the numerical uncertainty from the ODE solver can help prevent overconfidence in the propagated uncertainty estimates, especially when using larger step sizes. Our results illustrate that probabilistic numerical methods can effectively quantify both numerical and parametric uncertainty in dynamical systems.

Nathanael Bosch, Philipp Hennig, Filip Tronarp

Probabilistic solvers provide a flexible and efficient framework for simulation, uncertainty quantification, and inference in dynamical systems. However, like standard solvers, they suffer performance penalties for certain stiff systems, where small steps are required not for reasons of numerical accuracy but for the sake of stability. This issue is greatly alleviated in semi-linear problems by the probabilistic exponential integrators developed in this paper. By including the fast, linear dynamics in the prior, we arrive at a class of probabilistic integrators with favorable properties. Namely, they are proven to be L-stable, and in a certain case reduce to a classic exponential integrator -- with the added benefit of providing a probabilistic account of the numerical error. The method is also generalized to arbitrary non-linear systems by imposing piece-wise semi-linearity on the prior via Jacobians of the vector field at the previous estimates, resulting in probabilistic exponential Rosenbrock methods. We evaluate the proposed methods on multiple stiff differential equations and demonstrate their improved stability and efficiency over established probabilistic solvers. The present contribution thus expands the range of problems that can be effectively tackled within probabilistic numerics.

Filip Tronarp, Nathanael Bosch, Philipp Hennig

We show how probabilistic numerics can be used to convert an initial value problem into a Gauss--Markov process parametrised by the dynamics of the initial value problem. Consequently, the often difficult problem of parameter estimation in ordinary differential equations is reduced to hyperparameter estimation in Gauss--Markov regression, which tends to be considerably easier. The method's relation and benefits in comparison to classical numerical integration and gradient matching approaches is elucidated. In particular, the method can, in contrast to gradient matching, handle partial observations, and has certain routes for escaping local optima not available to classical numerical integration. Experimental results demonstrate that the method is on par or moderately better than competing approaches.

Jonathan Wenger, Nicholas Krämer, Marvin Pförtner et al.

Probabilistic numerical methods (PNMs) solve numerical problems via probabilistic inference. They have been developed for linear algebra, optimization, integration and differential equation simulation. PNMs naturally incorporate prior information about a problem and quantify uncertainty due to finite computational resources as well as stochastic input. In this paper, we present ProbNum: a Python library providing state-of-the-art probabilistic numerical solvers. ProbNum enables custom composition of PNMs for specific problem classes via a modular design as well as wrappers for off-the-shelf use. Tutorials, documentation, developer guides and benchmarks are available online at www.probnum.org.

Nicholas Krämer, Nathanael Bosch, Jonathan Schmidt et al.

Probabilistic solvers for ordinary differential equations (ODEs) have emerged as an efficient framework for uncertainty quantification and inference on dynamical systems. In this work, we explain the mathematical assumptions and detailed implementation schemes behind solving {high-dimensional} ODEs with a probabilistic numerical algorithm. This has not been possible before due to matrix-matrix operations in each solver step, but is crucial for scientifically relevant problems -- most importantly, the solution of discretised {partial} differential equations. In a nutshell, efficient high-dimensional probabilistic ODE solutions build either on independence assumptions or on Kronecker structure in the prior model. We evaluate the resulting efficiency on a range of problems, including the probabilistic numerical simulation of a differential equation with millions of dimensions.

Nathanael Bosch, Filip Tronarp, Philipp Hennig

Probabilistic numerical solvers for ordinary differential equations compute posterior distributions over the solution of an initial value problem via Bayesian inference. In this paper, we leverage their probabilistic formulation to seamlessly include additional information as general likelihood terms. We show that second-order differential equations should be directly provided to the solver, instead of transforming the problem to first order. Additionally, by including higher-order information or physical conservation laws in the model, solutions become more accurate and more physically meaningful. Lastly, we demonstrate the utility of flexible information operators by solving differential-algebraic equations. In conclusion, the probabilistic formulation of numerical solvers offers a flexible way to incorporate various types of information, thus improving the resulting solutions.

Nathanael Bosch, Philipp Hennig, Filip Tronarp

Probabilistic solvers for ordinary differential equations assign a posterior measure to the solution of an initial value problem. The joint covariance of this distribution provides an estimate of the (global) approximation error. The contraction rate of this error estimate as a function of the solver's step size identifies it as a well-calibrated worst-case error, but its explicit numerical value for a certain step size is not automatically a good estimate of the explicit error. Addressing this issue, we introduce, discuss, and assess several probabilistically motivated ways to calibrate the uncertainty estimate. Numerical experiments demonstrate that these calibration methods interact efficiently with adaptive step-size selection, resulting in descriptive, and efficiently computable posteriors. We demonstrate the efficiency of the methodology by benchmarking against the classic, widely used Dormand-Prince 4/5 Runge-Kutta method.

Nathanael Bosch, Jan Achterhold, Laura Leal-Taixé et al.

Planning is a powerful approach to control problems with known environment dynamics. In unknown environments the agent needs to learn a model of the system dynamics to make planning applicable. This is particularly challenging when the underlying states are only indirectly observable through images. We propose to learn a deep latent Gaussian process dynamics (DLGPD) model that learns low-dimensional system dynamics from environment interactions with visual observations. The method infers latent state representations from observations using neural networks and models the system dynamics in the learned latent space with Gaussian processes. All parts of the model can be trained jointly by optimizing a lower bound on the likelihood of transitions in image space. We evaluate the proposed approach on the pendulum swing-up task while using the learned dynamics model for planning in latent space in order to solve the control problem. We also demonstrate that our method can quickly adapt a trained agent to changes in the system dynamics from just a few rollouts. We compare our approach to a state-of-the-art purely deep learning based method and demonstrate the advantages of combining Gaussian processes with deep learning for data efficiency and transfer learning.