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Foundation Inference Models for Markov Jump Processes

Neural Information Processing Systems

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 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 (pretrained) recognition model can infer,, 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.




Export Reviews, Discussions, Author Feedback and Meta-Reviews

Neural Information Processing Systems

First provide a summary of the paper, and then address the following criteria: Quality, clarity, originality and significance. In reply to the author's feedback Our description of uniformization might be misleading, because the problems we describe do not occur in all of its applications. For the SGCP model discussed in our paper, however, the uniformization really is over the rate, which is lambda in our model. There is no MJP in the SGCP model, because the rate is continuous. After rereading the relevant sections of the paper, I am sure that this is incorrect.


Foundation Inference Models for Markov Jump Processes

Neural Information Processing Systems

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.


Collapsed variational Bayes for Markov jump processes

Boqian Zhang, Jiangwei Pan, Vinayak A. Rao

Neural Information Processing Systems

Markov jump processes are continuous-time stochastic processes widely used in statistical applications in the natural sciences, and more recently in machine learning. Inference for these models typically proceeds via Markov chain Monte Carlo, and can suffer from various computational challenges. In this work, we propose a novel collapsed variational inference algorithm to address this issue. Our work leverages ideas from discrete-time Markov chains, and exploits a connection between these two through an idea called uniformization.


Foundation Inference Models for Markov Jump Processes

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

arXiv.org Machine Learning

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 zeroshot 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 observation process. Second, a neural network 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) 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 finetuned to the target datasets. Our pretrained model is available online.


Entropic Matching for Expectation Propagation of Markov Jump Processes

Alt, Bastian, Koeppl, Heinz

arXiv.org Machine Learning

This paper addresses the problem of statistical inference for latent continuous-time stochastic processes, which is often intractable, particularly for discrete state space processes described by Markov jump processes. To overcome this issue, we propose a new tractable inference scheme based on an entropic matching framework that can be embedded into the well-known expectation propagation algorithm. We demonstrate the effectiveness of our method by providing closed-form results for a simple family of approximate distributions and apply it to the general class of chemical reaction networks, which are a crucial tool for modeling in systems biology. Moreover, we derive closed form expressions for point estimation of the underlying parameters using an approximate expectation maximization procedure. We evaluate the performance of our method on various chemical reaction network instantiations, including a stochastic Lotka-Voltera example, and discuss its limitations and potential for future improvements. Our proposed approach provides a promising direction for addressing complex continuous-time Bayesian inference problems.


Collapsed variational Bayes for Markov jump processes

Zhang, Boqian, Pan, Jiangwei, Rao, Vinayak A.

Neural Information Processing Systems

Markov jump processes are continuous-time stochastic processes widely used in statistical applications in the natural sciences, and more recently in machine learning. Inference for these models typically proceeds via Markov chain Monte Carlo, and can suffer from various computational challenges. In this work, we propose a novel collapsed variational inference algorithm to address this issue. Our work leverages ideas from discrete-time Markov chains, and exploits a connection between these two through an idea called uniformization. Our algorithm proceeds by marginalizing out the parameters of the Markov jump process, and then approximating the distribution over the trajectory with a factored distribution over segments of a piecewise-constant function. Unlike MCMC schemes that marginalize out transition times of a piecewise-constant process, our scheme optimizes the discretization of time, resulting in significant computational savings. We apply our ideas to synthetic data as well as a dataset of check-in recordings, where we demonstrate superior performance over state-of-the-art MCMC methods.