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Jan Boelts

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Machine Learning Computation Methodology Quantitative Methods

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preprint2026arXiv

Mixed neural posterior estimation for simulators with discrete and continuous parameters

Neural Posterior Estimation (NPE) enables rapid parameter inference for complex simulators with intractable likelihoods. NPE trains an inference network to estimate a probability density over parameters given data, typically assumed to be \emph{continuous}. However, many scientific models involve parameter spaces that are \emph{mixed}, that is, they contain both discrete and continuous dimensions. We address this limitation by extending NPE to mixed parameter spaces through an inference network that jointly handles discrete and continuous parameters. The inference network factorizes the joint posterior into discrete and continuous components, combining an autoregressive classifier for the discrete parameters with a generative model for the continuous parameters, trained jointly under a single simulation-based objective. In addition, we propose a diagnostic tool to assess the calibration of the mixed posterior approximation. Across tractable toy examples and real-world scientific simulators, our joint inference approach yields accurate and calibrated posteriors. The inference framework is available in the \texttt{sbi} Python package.

preprint2022arXiv

GATSBI: Generative Adversarial Training for Simulation-Based Inference

Simulation-based inference (SBI) refers to statistical inference on stochastic models for which we can generate samples, but not compute likelihoods. Like SBI algorithms, generative adversarial networks (GANs) do not require explicit likelihoods. We study the relationship between SBI and GANs, and introduce GATSBI, an adversarial approach to SBI. GATSBI reformulates the variational objective in an adversarial setting to learn implicit posterior distributions. Inference with GATSBI is amortised across observations, works in high-dimensional posterior spaces and supports implicit priors. We evaluate GATSBI on two SBI benchmark problems and on two high-dimensional simulators. On a model for wave propagation on the surface of a shallow water body, we show that GATSBI can return well-calibrated posterior estimates even in high dimensions. On a model of camera optics, it infers a high-dimensional posterior given an implicit prior, and performs better than a state-of-the-art SBI approach. We also show how GATSBI can be extended to perform sequential posterior estimation to focus on individual observations. Overall, GATSBI opens up opportunities for leveraging advances in GANs to perform Bayesian inference on high-dimensional simulation-based models.

preprint2022arXiv

Model Comparison in Approximate Bayesian Computation

A common problem in natural sciences is the comparison of competing models in the light of observed data. Bayesian model comparison provides a statistically sound framework for this comparison based on the evidence each model provides for the data. However, this framework relies on the calculation of likelihood functions which are intractable for most models used in practice. Previous approaches in the field of Approximate Bayesian Computation (ABC) circumvent the evaluation of the likelihood and estimate the model evidence based on rejection sampling, but they are typically computationally intense. Here, I propose a new efficient method to perform Bayesian model comparison in ABC. Based on recent advances in posterior density estimation, the method approximates the posterior over models in parametric form. In particular, I train a mixture-density network to map features of the observed data to the posterior probability of the models. The performance is assessed with two examples. On a tractable model comparison problem, the underlying exact posterior probabilities are predicted accurately. In a use-case scenario from computational neuroscience -- the comparison between two ion channel models -- the underlying ground-truth model is reliably assigned a high posterior probability. Overall, the method provides a new efficient way to perform Bayesian model comparison on complex biophysical models independent of the model architecture.

preprint2020arXiv

SBI -- A toolkit for simulation-based inference

Scientists and engineers employ stochastic numerical simulators to model empirically observed phenomena. In contrast to purely statistical models, simulators express scientific principles that provide powerful inductive biases, improve generalization to new data or scenarios and allow for fewer, more interpretable and domain-relevant parameters. Despite these advantages, tuning a simulator's parameters so that its outputs match data is challenging. Simulation-based inference (SBI) seeks to identify parameter sets that a) are compatible with prior knowledge and b) match empirical observations. Importantly, SBI does not seek to recover a single 'best' data-compatible parameter set, but rather to identify all high probability regions of parameter space that explain observed data, and thereby to quantify parameter uncertainty. In Bayesian terminology, SBI aims to retrieve the posterior distribution over the parameters of interest. In contrast to conventional Bayesian inference, SBI is also applicable when one can run model simulations, but no formula or algorithm exists for evaluating the probability of data given parameters, i.e. the likelihood. We present $\texttt{sbi}$, a PyTorch-based package that implements SBI algorithms based on neural networks. $\texttt{sbi}$ facilitates inference on black-box simulators for practising scientists and engineers by providing a unified interface to state-of-the-art algorithms together with documentation and tutorials.