Foundation Inference Models for Markov Jump Processes

David Berghaus, Kostadin Cvejoski, Patrick Seifner, Cesar Ojeda, Ramses J Sanchez

Keywords: Zero-shot inference, Markov jump process, Inference of Markov processes, Foundation models, Foundation models for time series, time series

TL;DR: We introduce a framework for zero-shot inference of Markov jump processes from time series data. Our foundation model performs on par with state-of-the-art models which are finetuned on the target datasets.

Abstract:

Markov jump processes are continuous-time stochastic processes which describe dynamical systems evolving in discrete state spaces. These processes find wide application in the natural sciences and machine learning, but their inference is known to be far from trivial. In this work we introduce a methodology for *zero-shot inference* of Markov jump processes (MJPs), on bounded state spaces, from noisy and sparse observations, which consists of two components. First, a broad probability distribution over families of MJPs, as well as over possible observation times and noise mechanisms, with which we simulate a synthetic dataset of hidden MJPs and their noisy observations. Second, a neural recognition model that processes subsets of the simulated observations, and that is trained to output the initial condition and rate matrix of the target MJP in a supervised way. We empirically demonstrate that *one and the same* (pretrained) recognition model can infer, *in a zero-shot fashion*, hidden MJPs evolving in state spaces of different dimensionalities. Specifically, we infer MJPs which describe (i) discrete flashing ratchet systems, which are a type of Brownian motors, and the conformational dynamics in (ii) molecular simulations, (iii) experimental ion channel data and (iv) simple protein folding models. What is more, we show that our model performs on par with state-of-the-art models which are trained on the target datasets.

Our pretrained model is available online.

Primary Area: Probabilistic methods (for example: variational inference, Gaussian processes)

Submission Number: 7101