Graph neural networks are often used to model interacting dynamical systems since they gracefully scale to systems with a varying and high number of agents. While there has been much progress made for deterministic interacting systems, modeling is much more challenging for stochastic systems in which one is interested in obtaining a predictive distribution over future trajectories. Existing methods are either computationally slow since they rely on Monte Carlo sampling or make simplifying assumptions such that the predictive distribution is unimodal. In this work, we present a deep state-space model which employs graph neural networks in order to model the underlying interacting dynamical system. The predictive distribution is multimodal and has the form of a Gaussian mixture model, where the moments of the Gaussian components can be computed via deterministic moment matching rules. Our moment matching scheme can be exploited for sample-free inference, leading to more efficient and stable training compared to Monte Carlo alternatives. Furthermore, we propose structured approximations to the covariance matrices of the Gaussian components in order to scale up to systems with many agents. We benchmark our novel framework on two challenging autonomous driving datasets. Both confirm the benefits of our method compared to state-of-the-art methods. We further demonstrate the usefulness of our individual contributions in a carefully designed ablation study and provide a detailed runtime analysis of our proposed covariance approximations. Finally, we empirically demonstrate the generalization ability of our method by evaluating its performance on unseen scenarios.

Many works show that node-level predictions of Graph Neural Networks (GNNs) are unrobust to small, often termed adversarial, changes to the graph structure. However, because manual inspection of a graph is difficult, it is unclear if the studied perturbations always preserve a core assumption of adversarial examples: that of unchanged semantic content. To address this problem, we introduce a more principled notion of an adversarial graph, which is aware of semantic content change. Using Contextual Stochastic Block Models (CSBMs) and real-world graphs, our results uncover: $i)$ for a majority of nodes the prevalent perturbation models include a large fraction of perturbed graphs violating the unchanged semantics assumption; $ii)$ surprisingly, all assessed GNNs show over-robustness - that is robustness beyond the point of semantic change. We find this to be a complementary phenomenon to adversarial examples and show that including the label-structure of the training graph into the inference process of GNNs significantly reduces over-robustness, while having a positive effect on test accuracy and adversarial robustness. Theoretically, leveraging our new semantics-aware notion of robustness, we prove that there is no robustness-accuracy tradeoff for inductively classifying a newly added node.

Despite the popularity of feature importance (FI) measures in interpretable machine learning, the statistical adequacy of these methods is rarely discussed. From a statistical perspective, a major distinction is between analyzing a variable's importance before and after adjusting for covariates - i.e., between $\textit{marginal}$ and $\textit{conditional}$ measures. Our work draws attention to this rarely acknowledged, yet crucial distinction and showcases its implications. Further, we reveal that for testing conditional FI, only few methods are available and practitioners have hitherto been severely restricted in method application due to mismatching data requirements. Most real-world data exhibits complex feature dependencies and incorporates both continuous and categorical data (mixed data). Both properties are oftentimes neglected by conditional FI measures. To fill this gap, we propose to combine the conditional predictive impact (CPI) framework with sequential knockoff sampling. The CPI enables conditional FI measurement that controls for any feature dependencies by sampling valid knockoffs - hence, generating synthetic data with similar statistical properties - for the data to be analyzed. Sequential knockoffs were deliberately designed to handle mixed data and thus allow us to extend the CPI approach to such datasets. We demonstrate through numerous simulations and a real-world example that our proposed workflow controls type I error, achieves high power and is in line with results given by other conditional FI measures, whereas marginal FI metrics result in misleading interpretations. Our findings highlight the necessity of developing statistically adequate, specialized methods for mixed data.

A digital twin is a computer model that represents an individual, for example, a component, a patient or a process. In many situations, we want to gain knowledge about an individual from its data while incorporating imperfect physical knowledge and also learn from data from other individuals. In this paper, we introduce a fully Bayesian methodology for learning between digital twins in a setting where the physical parameters of each individual are of interest. A model discrepancy term is incorporated in the model formulation of each personalized model to account for the missing physics of the low-fidelity model. To allow sharing of information between individuals, we introduce a Bayesian Hierarchical modelling framework where the individual models are connected through a new level in the hierarchy. Our methodology is demonstrated in two case studies, a toy example previously used in the literature extended to more individuals and a cardiovascular model relevant for the treatment of Hypertension. The case studies show that 1) models not accounting for imperfect physical models are biased and over-confident, 2) the models accounting for imperfect physical models are more uncertain but cover the truth, 3) the models learning between digital twins have less uncertainty than the corresponding independent individual models, but are not over-confident.

The relationship between communicated language and intended meaning is often probabilistic and sensitive to context. Numerous strategies attempt to estimate such a mapping, often leveraging recursive Bayesian models of communication. In parallel, large language models (LLMs) have been increasingly applied to semantic parsing applications, tasked with inferring logical representations from natural language. While existing LLM explorations have been largely restricted to literal language use, in this work, we evaluate the capacity of LLMs to infer the meanings of pragmatic utterances. Specifically, we explore the case of threshold estimation on the gradable adjective ``strong'', contextually conditioned on a strength prior, then extended to composition with qualification, negation, polarity inversion, and class comparison. We find that LLMs can derive context-grounded, human-like distributions over the interpretations of several complex pragmatic utterances, yet struggle composing with negation. These results inform the inferential capacity of statistical language models, and their use in pragmatic and semantic parsing applications. All corresponding code is made publicly available (https://github.com/benlipkin/probsem/tree/CogSci2023).

How do we compare between hypotheses that are entirely consistent with observations? The marginal likelihood (aka Bayesian evidence), which represents the probability of generating our observations from a prior, provides a distinctive approach to this foundational question, automatically encoding Occam's razor. Although it has been observed that the marginal likelihood can overfit and is sensitive to prior assumptions, its limitations for hyperparameter learning and discrete model comparison have not been thoroughly investigated. We first revisit the appealing properties of the marginal likelihood for learning constraints and hypothesis testing. We then highlight the conceptual and practical issues in using the marginal likelihood as a proxy for generalization. Namely, we show how marginal likelihood can be negatively correlated with generalization, with implications for neural architecture search, and can lead to both underfitting and overfitting in hyperparameter learning. We also re-examine the connection between the marginal likelihood and PAC-Bayes bounds and use this connection to further elucidate the shortcomings of the marginal likelihood for model selection. We provide a partial remedy through a conditional marginal likelihood, which we show is more aligned with generalization, and practically valuable for large-scale hyperparameter learning, such as in deep kernel learning.

The recent trend towards Personalized Federated Learning (PFL) has garnered significant attention as it allows for the training of models that are tailored to each client while maintaining data privacy. However, current PFL techniques primarily focus on modeling the conditional distribution heterogeneity (i.e. concept shift), which can result in suboptimal performance when the distribution of input data across clients diverges (i.e. covariate shift). Additionally, these techniques often lack the ability to adapt to unseen data, further limiting their effectiveness in real-world scenarios. To address these limitations, we propose a novel approach, FedGMM, which utilizes Gaussian mixture models (GMM) to effectively fit the input data distributions across diverse clients. The model parameters are estimated by maximum likelihood estimation utilizing a federated Expectation-Maximization algorithm, which is solved in closed form and does not assume gradient similarity. Furthermore, FedGMM possesses an additional advantage of adapting to new clients with minimal overhead, and it also enables uncertainty quantification. Empirical evaluations on synthetic and benchmark datasets demonstrate the superior performance of our method in both PFL classification and novel sample detection.

Estimating the expected value of a graph statistic is an important inference task for using and learning graph models. This note presents a scalable estimation procedure for expected motif counts, a widely used type of graph statistic. The procedure applies for generative mixture models of the type used in neural and Bayesian approaches to graph data.

Short-term forecasts of infectious disease spread are a critical component in risk evaluation and public health decision making. While different models for short-term forecasting have been developed, open questions about their relative performance remain. Here, we compare short-term probabilistic forecasts of popular mechanistic models based on the renewal equation with forecasts of statistical time series models. Our empirical comparison is based on data of the daily incidence of COVID-19 across six large US states over the first pandemic year. We find that, on average, probabilistic forecasts from statistical time series models are overall at least as accurate as forecasts from mechanistic models. Moreover, statistical time series models better capture volatility. Our findings suggest that domain knowledge, which is integrated into mechanistic models by making assumptions about disease dynamics, does not improve short-term forecasts of disease incidence. We note, however, that forecasting is often only one of many objectives and thus mechanistic models remain important, for example, to model the impact of vaccines or the emergence of new variants.

Bayesian neural networks (BNNs) have recently regained a significant amount of attention in the deep learning community due to the development of scalable approximate Bayesian inference techniques. There are several advantages of using a Bayesian approach: Parameter and prediction uncertainties become easily available, facilitating rigorous statistical analysis. Furthermore, prior knowledge can be incorporated. However, so far, there have been no scalable techniques capable of combining both structural and parameter uncertainty. In this paper, we apply the concept of model uncertainty as a framework for structural learning in BNNs and hence make inference in the joint space of structures/models and parameters. Moreover, we suggest an adaptation of a scalable variational inference approach with reparametrization of marginal inclusion probabilities to incorporate the model space constraints. Experimental results on a range of benchmark datasets show that we obtain comparable accuracy results with the competing models, but based on methods that are much more sparse than ordinary BNNs.