Towards Context-Aware Domain Generalization: Representing Environments with Permutation-Invariant Networks

In this work, we show that information about the context of an input $X$ can improve the predictions of deep learning models when applied in new domains or production environments. We formalize the notion of context as a permutation-invariant representation of a set of data points that originate from the same environment/domain as the input itself. These representations are jointly learned with a standard supervised learning objective, providing incremental information about the unknown outcome. Furthermore, we offer a theoretical analysis of the conditions under which our approach can, in principle, yield benefits, and formulate two necessary criteria that can be easily verified in practice. Additionally, we contribute insights into the kind of distribution shifts for which our approach promises robustness. Our empirical evaluation demonstrates the effectiveness of our approach for both low-dimensional and high-dimensional data sets. Finally, we demonstrate that we can reliably detect scenarios where a model is tasked with unwarranted extrapolation in out-of-distribution (OOD) domains, identifying potential failure cases. Consequently, we showcase a method to select between the most predictive and the most robust model, circumventing the well-known trade-off between predictive performance and robustness.

Fuse It or Lose It: Deep Fusion for Multimodal Simulation-Based Inference

We present multimodal neural posterior estimation (MultiNPE), a method to integrate heterogeneous data from different sources in simulation-based inference with neural networks. Inspired by advances in attention-based deep fusion learning, it empowers researchers to analyze data from different domains and infer the parameters of complex mathematical models with increased accuracy. We formulate different multimodal fusion approaches for MultiNPE (early, late, and hybrid) and evaluate their performance in three challenging numerical experiments. MultiNPE not only outperforms na\"ive baselines on a benchmark model, but also achieves superior inference on representative scientific models from neuroscience and cardiology. In addition, we systematically investigate the impact of partially missing data on the different fusion strategies. Across our different experiments, late and hybrid fusion techniques emerge as the methods of choice for practical applications of multimodal simulation-based inference.

Sensitivity-Aware Amortized Bayesian Inference

Bayesian inference is a powerful framework for making probabilistic inferences and decisions under uncertainty. Fundamental choices in modern Bayesian workflows concern the specification of the likelihood function and prior distributions, the posterior approximator, and the data. Each choice can significantly influence model-based inference and subsequent decisions, thereby necessitating sensitivity analysis. In this work, we propose a multifaceted approach to integrate sensitivity analyses into amortized Bayesian inference (ABI, i.e., simulation-based inference with neural networks). First, we utilize weight sharing to encode the structural similarities between alternative likelihood and prior specifications in the training process with minimal computational overhead. Second, we leverage the rapid inference of neural networks to assess sensitivity to various data perturbations or pre-processing procedures. In contrast to most other Bayesian approaches, both steps circumvent the costly bottleneck of refitting the model(s) for each choice of likelihood, prior, or dataset. Finally, we propose to use neural network ensembles to evaluate variation in results induced by unreliable approximation on unseen data. We demonstrate the effectiveness of our method in applied modeling problems, ranging from the estimation of disease outbreak dynamics and global warming thresholds to the comparison of human decision-making models. Our experiments showcase how our approach enables practitioners to effectively unveil hidden relationships between modeling choices and inferential conclusions.

Leveraging Self-Consistency for Data-Efficient Amortized Bayesian Inference

We propose a method to improve the efficiency and accuracy of amortized Bayesian inference (ABI) by leveraging universal symmetries in the probabilistic joint model $p(\theta, y)$ of parameters $\theta$ and data $y$. In a nutshell, we invert Bayes' theorem and estimate the marginal likelihood based on approximate representations of the joint model. Upon perfect approximation, the marginal likelihood is constant across all parameter values by definition. However, approximation error leads to undesirable variance in the marginal likelihood estimates across different parameter values. We formulate violations of this symmetry as a loss function to accelerate the learning dynamics of conditional neural density estimators. We apply our method to a bimodal toy problem with an explicit likelihood (likelihood-based) and a realistic model with an implicit likelihood (simulation-based).

Simulation-Based Prior Knowledge Elicitation for Parametric Bayesian Models

A central characteristic of Bayesian statistics is the ability to consistently incorporate prior knowledge into various modeling processes. In this paper, we focus on translating domain expert knowledge into corresponding prior distributions over model parameters, a process known as prior elicitation. Expert knowledge can manifest itself in diverse formats, including information about raw data, summary statistics, or model parameters. A major challenge for existing elicitation methods is how to effectively utilize all of these different formats in order to formulate prior distributions that align with the expert's expectations, regardless of the model structure. To address these challenges, we develop a simulation-based elicitation method that can learn the hyperparameters of potentially any parametric prior distribution from a wide spectrum of expert knowledge using stochastic gradient descent. We validate the effectiveness and robustness of our elicitation method in four representative case studies covering linear models, generalized linear models, and hierarchical models. Our results support the claim that our method is largely independent of the underlying model structure and adaptable to various elicitation techniques, including quantile-based, moment-based, and histogram-based methods.

Finding Competence Regions in Domain Generalization

We propose a "learning to reject" framework to address the problem of silent failures in Domain Generalization (DG), where the test distribution differs from the training distribution. Assuming a mild distribution shift, we wish to accept out-of-distribution (OOD) data whenever a model's estimated competence foresees trustworthy responses, instead of rejecting OOD data outright. Trustworthiness is then predicted via a proxy incompetence score that is tightly linked to the performance of a classifier. We present a comprehensive experimental evaluation of incompetence scores for classification and highlight the resulting trade-offs between rejection rate and accuracy gain. For comparability with prior work, we focus on standard DG benchmarks and consider the effect of measuring incompetence via different learned representations in a closed versus an open world setting. Our results suggest that increasing incompetence scores are indeed predictive of reduced accuracy, leading to significant improvements of the average accuracy below a suitable incompetence threshold. However, the scores are not yet good enough to allow for a favorable accuracy/rejection trade-off in all tested domains. Surprisingly, our results also indicate that classifiers optimized for DG robustness do not outperform a naive Empirical Risk Minimization (ERM) baseline in the competence region, that is, where test samples elicit low incompetence scores.

JANA: Jointly Amortized Neural Approximation of Complex Bayesian Models

This work proposes ''jointly amortized neural approximation'' (JANA) of intractable likelihood functions and posterior densities arising in Bayesian surrogate modeling and simulation-based inference. We train three complementary networks in an end-to-end fashion: 1) a summary network to compress individual data points, sets, or time series into informative embedding vectors; 2) a posterior network to learn an amortized approximate posterior; and 3) a likelihood network to learn an amortized approximate likelihood. Their interaction opens a new route to amortized marginal likelihood and posterior predictive estimation -- two important ingredients of Bayesian workflows that are often too expensive for standard methods. We benchmark the fidelity of JANA on a variety of simulation models against state-of-the-art Bayesian methods and propose a powerful and interpretable diagnostic for joint calibration. In addition, we investigate the ability of recurrent likelihood networks to emulate complex time series models without resorting to hand-crafted summary statistics.

A Deep Learning Method for Comparing Bayesian Hierarchical Models

Bayesian model comparison (BMC) offers a principled approach for assessing the relative merits of competing computational models and propagating uncertainty into model selection decisions. However, BMC is often intractable for the popular class of hierarchical models due to their high-dimensional nested parameter structure. To address this intractability, we propose a deep learning method for performing BMC on any set of hierarchical models which can be instantiated as probabilistic programs. Since our method enables amortized inference, it allows efficient re-estimation of posterior model probabilities and fast performance validation prior to any real-data application. In a series of extensive validation studies, we benchmark the performance of our method against the state-of-the-art bridge sampling method and demonstrate excellent amortized inference across all BMC settings. We then use our method to compare four hierarchical evidence accumulation models that have previously been deemed intractable for BMC due to partly implicit likelihoods. In this application, we corroborate evidence for the recently proposed L\'evy flight model of decision-making and show how transfer learning can be leveraged to enhance training efficiency. Reproducible code for all analyses is provided.