Tests for model misspecification in simulation-based inference: from local distortions to global model checks

Model misspecification analysis strategies, such as anomaly detection, model validation, and model comparison are a key component of scientific model development. Over the last few years, there has been a rapid rise in the use of simulation-based inference (SBI) techniques for Bayesian parameter estimation, applied to increasingly complex forward models. To move towards fully simulation-based analysis pipelines, however, there is an urgent need for a comprehensive simulation-based framework for model misspecification analysis. In this work, we provide a solid and flexible foundation for a wide range of model discrepancy analysis tasks, using distortion-driven model misspecification tests. From a theoretical perspective, we introduce the statistical framework built around performing many hypothesis tests for distortions of the simulation model. We also make explicit analytic connections to classical techniques: anomaly detection, model validation, and goodness-of-fit residual analysis. Furthermore, we introduce an efficient self-calibrating training algorithm that is useful for practitioners. We demonstrate the performance of the framework in multiple scenarios, making the connection to classical results where they are valid. Finally, we show how to conduct such a distortion-driven model misspecification test for real gravitational wave data, specifically on the event GW150914.

Mean-Field Simulation-Based Inference for Cosmological Initial Conditions

Reconstructing cosmological initial conditions (ICs) from late-time observations is a difficult task, which relies on the use of computationally expensive simulators alongside sophisticated statistical methods to navigate multi-million dimensional parameter spaces. We present a simple method for Bayesian field reconstruction based on modeling the posterior distribution of the initial matter density field to be diagonal Gaussian in Fourier space, with its covariance and the mean estimator being the trainable parts of the algorithm. Training and sampling are extremely fast (training: $\sim 1 \, \mathrm{h}$ on a GPU, sampling: $\lesssim 3 \, \mathrm{s}$ for 1000 samples at resolution $128^3$), and our method supports industry-standard (non-differentiable) $N$-body simulators. We verify the fidelity of the obtained IC samples in terms of summary statistics.

Bayesian Simulation-based Inference for Cosmological Initial Conditions

Reconstructing astrophysical and cosmological fields from observations is challenging. It requires accounting for non-linear transformations, mixing of spatial structure, and noise. In contrast, forward simulators that map fields to observations are readily available for many applications. We present a versatile Bayesian field reconstruction algorithm rooted in simulation-based inference and enhanced by autoregressive modeling. The proposed technique is applicable to generic (non-differentiable) forward simulators and allows sampling from the posterior for the underlying field. We show first promising results on a proof-of-concept application: the recovery of cosmological initial conditions from late-time density fields.

Simulation-based Inference with the Generalized Kullback-Leibler Divergence

In Simulation-based Inference, the goal is to solve the inverse problem when the likelihood is only known implicitly. Neural Posterior Estimation commonly fits a normalized density estimator as a surrogate model for the posterior. This formulation cannot easily fit unnormalized surrogates because it optimizes the Kullback-Leibler divergence. We propose to optimize a generalized Kullback-Leibler divergence that accounts for the normalization constant in unnormalized distributions. The objective recovers Neural Posterior Estimation when the model class is normalized and unifies it with Neural Ratio Estimation, combining both into a single objective. We investigate a hybrid model that offers the best of both worlds by learning a normalized base distribution and a learned ratio. We also present benchmark results.

Balancing Simulation-based Inference for Conservative Posteriors

Conservative inference is a major concern in simulation-based inference. It has been shown that commonly used algorithms can produce overconfident posterior approximations. Balancing has empirically proven to be an effective way to mitigate this issue. However, its application remains limited to neural ratio estimation. In this work, we extend balancing to any algorithm that provides a posterior density. In particular, we introduce a balanced version of both neural posterior estimation and contrastive neural ratio estimation. We show empirically that the balanced versions tend to produce conservative posterior approximations on a wide variety of benchmarks. In addition, we provide an alternative interpretation of the balancing condition in terms of the $\chi^2$ divergence.

Contrastive Neural Ratio Estimation

Likelihood-to-evidence ratio estimation is usually cast as either a binary (NRE-A) or a multiclass (NRE-B) classification task. In contrast to the binary classification framework, the current formulation of the multiclass version has an intrinsic and unknown bias term, making otherwise informative diagnostics unreliable. We propose a multiclass framework free from the bias inherent to NRE-B at optimum, leaving us in the position to run diagnostics that practitioners depend on. It also recovers NRE-A in one corner case and NRE-B in the limiting case. For fair comparison, we benchmark the behavior of all algorithms in both familiar and novel training regimes: when jointly drawn data is unlimited, when data is fixed but prior draws are unlimited, and in the commonplace fixed data and parameters setting. Our investigations reveal that the highest performing models are distant from the competitors (NRE-A, NRE-B) in hyperparameter space. We make a recommendation for hyperparameters distinct from the previous models. We suggest a bound on the mutual information as a performance metric for simulation-based inference methods, without the need for posterior samples, and provide experimental results.

Fast and Credible Likelihood-Free Cosmology with Truncated Marginal Neural Ratio Estimation

Sampling-based inference techniques are central to modern cosmological data analysis; these methods, however, scale poorly with dimensionality and typically require approximate or intractable likelihoods. In this paper we describe how Truncated Marginal Neural Ratio Estimation (TMNRE) (a new approach in so-called simulation-based inference) naturally evades these issues, improving the $(i)$ efficiency, $(ii)$ scalability, and $(iii)$ trustworthiness of the inferred posteriors. Using measurements of the Cosmic Microwave Background (CMB), we show that TMNRE can achieve converged posteriors using orders of magnitude fewer simulator calls than conventional Markov Chain Monte Carlo (MCMC) methods. Remarkably, the required number of samples is effectively independent of the number of nuisance parameters. In addition, a property called \emph{local amortization} allows the performance of rigorous statistical consistency checks that are not accessible to sampling-based methods. TMNRE promises to become a powerful tool for cosmological data analysis, particularly in the context of extended cosmologies, where the timescale required for conventional sampling-based inference methods to converge can greatly exceed that of simple cosmological models such as $\Lambda$CDM. To perform these computations, we use an implementation of TMNRE via the open-source code \texttt{swyft}.

Truncated Marginal Neural Ratio Estimation

Parametric stochastic simulators are ubiquitous in science, often featuring high-dimensional input parameters and/or an intractable likelihood. Performing Bayesian parameter inference in this context can be challenging. We present a neural simulator-based inference algorithm which simultaneously offers simulation efficiency and fast empirical posterior testability, which is unique among modern algorithms. Our approach is simulation efficient by simultaneously estimating low-dimensional marginal posteriors instead of the joint posterior and by proposing simulations targeted to an observation of interest via a prior suitably truncated by an indicator function. Furthermore, by estimating a locally amortized posterior our algorithm enables efficient empirical tests of the robustness of the inference results. Such tests are important for sanity-checking inference in real-world applications, which do not feature a known ground truth. We perform experiments on a marginalized version of the simulation-based inference benchmark and two complex and narrow posteriors, highlighting the simulator efficiency of our algorithm as well as the quality of the estimated marginal posteriors. Implementation on GitHub.

Towards constraining warm dark matter with stellar streams through neural simulation-based inference

A statistical analysis of the observed perturbations in the density of stellar streams can in principle set stringent contraints on the mass function of dark matter subhaloes, which in turn can be used to constrain the mass of the dark matter particle. However, the likelihood of a stellar density with respect to the stream and subhaloes parameters involves solving an intractable inverse problem which rests on the integration of all possible forward realisations implicitly defined by the simulation model. In order to infer the subhalo abundance, previous analyses have relied on Approximate Bayesian Computation (ABC) together with domain-motivated but handcrafted summary statistics. Here, we introduce a likelihood-free Bayesian inference pipeline based on Amortised Approximate Likelihood Ratios (AALR), which automatically learns a mapping between the data and the simulator parameters and obviates the need to handcraft a possibly insufficient summary statistic. We apply the method to the simplified case where stellar streams are only perturbed by dark matter subhaloes, thus neglecting baryonic substructures, and describe several diagnostics that demonstrate the effectiveness of the new method and the statistical quality of the learned estimator.

Simulation-efficient marginal posterior estimation with swyft: stop wasting your precious time

We present algorithms (a) for nested neural likelihood-to-evidence ratio estimation, and (b) for simulation reuse via an inhomogeneous Poisson point process cache of parameters and corresponding simulations. Together, these algorithms enable automatic and extremely simulator efficient estimation of marginal and joint posteriors. The algorithms are applicable to a wide range of physics and astronomy problems and typically offer an order of magnitude better simulator efficiency than traditional likelihood-based sampling methods. Our approach is an example of likelihood-free inference, thus it is also applicable to simulators which do not offer a tractable likelihood function. Simulator runs are never rejected and can be automatically reused in future analysis. As functional prototype implementation we provide the open-source software package swyft.