Set-based learning is an essential component of modern deep learning and network science. Graph Neural Networks (GNNs) and their edge-free counterparts Deepsets have proven remarkably useful on ragged and topologically challenging datasets. The key to learning informative embeddings for set members is a specified aggregation function, usually a sum, max, or mean. We propose Fishnets, an aggregation strategy for learning information-optimal embeddings for sets of data for both Bayesian inference and graph aggregation. We demonstrate that i) Fishnets neural summaries can be scaled optimally to an arbitrary number of data objects, ii) Fishnets aggregations are robust to changes in data distribution, unlike standard deepsets, iii) Fishnets saturate Bayesian information content and extend to regimes where MCMC techniques fail and iv) Fishnets can be used as a drop-in aggregation scheme within GNNs. We show that by adopting a Fishnets aggregation scheme for message passing, GNNs can achieve state-of-the-art performance versus architecture size on ogbn-protein data over existing benchmarks with a fraction of learnable parameters and faster training time.

Probabilistic modelling of power systems operation and planning processes depends on data-driven methods, which require sufficiently large datasets. When historical data lacks this, it is desired to model the underlying data generation mechanism as a probability distribution to assess the data quality and generate more data, if needed. Kernel density estimation (KDE) based models are popular choices for this task, but they fail to adapt to data regions with varying densities. In this paper, an adaptive KDE model is employed to circumvent this, where each kernel in the model has an individual bandwidth. The leave-one-out maximum log-likelihood (LOO-MLL) criterion is proposed to prevent the singular solutions that the regular MLL criterion gives rise to, and it is proven that LOO-MLL prevents these. Relying on this guaranteed robustness, the model is extended by assigning learnable weights to the kernels. In addition, a modified expectation-maximization algorithm is employed to accelerate the optimization speed reliably. The performance of the proposed method and models are exhibited on two power systems datasets using different statistical tests and by comparison with Gaussian mixture models. Results show that the proposed models have promising performance, in addition to their singularity prevention guarantees.

Many imaging problems can be formulated as inverse problems seeking to recover high-quality images from their low-quality observations. Such problems arise across the fields of biomedical imaging (McCann et al., 2017a), computer vision (Pizlo, 2001), and computational imaging (Ongie et al., 2020). Since imaging inverse problems are generally ill-posed, it is common to apply prior models on the desired images. There has been significant progress in developing Deep Learning (DL) based image priors, where a deep model is trained to directly map degraded observations to images (McCann et al., 2017b; Jin et al., 2017; Li et al., 2020). Model-based DL (MBDL) is an alternative to traditional DL that explicitly uses knowledge of the forward model by integrating DL denoisers as implicit priors into model-based optimization algorithms (Venkatakrishnan et al., 2013; Romano et al., 2017). It has been generally observed that learned denoisers are essential for achieving the state-of-the-art results in many imaging contexts (Metzler et al., 2018; Ulondu-Mendes et al., 2023; Ryu et al., 2019; Hurault et al., 2022; Wu et al., 2020). However, most prior work in the area has focused on methods that can only produce point estimates without any quantification of the reconstruction uncertainty (Belhasin et al., 2023), which can be essential in critical applications such as healthcare or security (Liu et al., 2023). In recent years, the exploration of strategies for sampling from the posterior probability has emerged as a focal point in the field of inverse problem in imaging (Pereyra et al., 2015; Bouman & Buzzard, 2023; Chung et al., 2023; Song et al., 2022). This pursuit has given rise to a plethora of techniques, encompassing wellestablished methods such as Gibbs sampling (Coeurdoux et al., 2023), the Unadjusted Langevin Algorithm

The Bayesian estimation of GARCH-family models has been typically addressed through Monte Carlo sampling. Variational Inference is gaining popularity and attention as a robust approach for Bayesian inference in complex machine learning models; however, its adoption in econometrics and finance is limited. This paper discusses the extent to which Variational Inference constitutes a reliable and feasible alternative to Monte Carlo sampling for Bayesian inference in GARCH-like models. Through a large-scale experiment involving the constituents of the S&P 500 index, several Variational Inference optimizers, a variety of volatility models, and a case study, we show that Variational Inference is an attractive, remarkably well-calibrated, and competitive method for Bayesian learning.

We propose a graphical structure for structural equation models that is stable under marginalization under linearity and Gaussianity assumptions. We show that computing the maximum likelihood estimation of this model is equivalent to training a neural network. We implement a GPU-based algorithm that computes the maximum likelihood estimation of these models.

Simulation-based inference (SBI) methods such as approximate Bayesian computation (ABC), synthetic likelihood, and neural posterior estimation (NPE) rely on simulating statistics to infer parameters of intractable likelihood models. However, such methods are known to yield untrustworthy and misleading inference outcomes under model misspecification, thus hindering their widespread applicability. In this work, we propose the first general approach to handle model misspecification that works across different classes of SBI methods. Leveraging the fact that the choice of statistics determines the degree of misspecification in SBI, we introduce a regularized loss function that penalises those statistics that increase the mismatch between the data and the model. Taking NPE and ABC as use cases, we demonstrate the superior performance of our method on high-dimensional time-series models that are artificially misspecified. We also apply our method to real data from the field of radio propagation where the model is known to be misspecified. We show empirically that the method yields robust inference in misspecified scenarios, whilst still being accurate when the model is well-specified.

GFlowNets are probabilistic models that learn a stochastic policy that sequentially generates compositional structures, such as molecular graphs. They are trained with the objective of sampling such objects with probability proportional to the object's reward. Among GFlowNets, the temperature-conditional GFlowNets represent a family of policies indexed by temperature, and each is associated with the correspondingly tempered reward function. The major benefit of temperature-conditional GFlowNets is the controllability of GFlowNets' exploration and exploitation through adjusting temperature. We propose Learning to Scale Logits for temperature-conditional GFlowNets (LSL-GFN), a novel architectural design that greatly accelerates the training of temperature-conditional GFlowNets. It is based on the idea that previously proposed temperature-conditioning approaches introduced numerical challenges in the training of the deep network because different temperatures may give rise to very different gradient profiles and ideal scales of the policy's logits. We find that the challenge is greatly reduced if a learned function of the temperature is used to scale the policy's logits directly. We empirically show that our strategy dramatically improves the performances of GFlowNets, outperforming other baselines, including reinforcement learning and sampling methods, in terms of discovering diverse modes in multiple biochemical tasks.

Multi-fidelity (MF) methods are gaining popularity for enhancing surrogate modeling and design optimization by incorporating data from various low-fidelity (LF) models. While most existing MF methods assume a fixed dataset, adaptive sampling methods that dynamically allocate resources among fidelity models can achieve higher efficiency in the exploring and exploiting the design space. However, most existing MF methods rely on the hierarchical assumption of fidelity levels or fail to capture the intercorrelation between multiple fidelity levels and utilize it to quantify the value of the future samples and navigate the adaptive sampling. To address this hurdle, we propose a framework hinged on a latent embedding for different fidelity models and the associated pre-posterior analysis to explicitly utilize their correlation for adaptive sampling. In this framework, each infill sampling iteration includes two steps: We first identify the location of interest with the greatest potential improvement using the high-fidelity (HF) model, then we search for the next sample across all fidelity levels that maximize the improvement per unit cost at the location identified in the first step. This is made possible by a single Latent Variable Gaussian Process (LVGP) model that maps different fidelity models into an interpretable latent space to capture their correlations without assuming hierarchical fidelity levels. The LVGP enables us to assess how LF sampling candidates will affect HF response with pre-posterior analysis and determine the next sample with the best benefit-to-cost ratio. Through test cases, we demonstrate that the proposed method outperforms the benchmark methods in both MF global fitting (GF) and Bayesian Optimization (BO) problems in convergence rate and robustness. Moreover, the method offers the flexibility to switch between GF and BO by simply changing the acquisition function.

Finding relevant and high-quality datasets to train machine learning models is a major bottleneck for practitioners. Furthermore, to address ambitious real-world use-cases there is usually the requirement that the data come labelled with high-quality annotations that can facilitate the training of a supervised model. Manually labelling data with high-quality labels is generally a time-consuming and challenging task and often this turns out to be the bottleneck in a machine learning project. Weak Supervised Learning (WSL) approaches have been developed to alleviate the annotation burden by offering an automatic way of assigning approximate labels (pseudo-labels) to unlabelled data based on heuristics, distant supervision and knowledge bases. We apply probabilistic generative latent variable models (PLVMs), trained on heuristic labelling representations of the original dataset, as an accurate, fast and cost-effective way to generate pseudo-labels. We show that the PLVMs achieve state-of-the-art performance across four datasets. For example, they achieve 22% points higher F1 score than Snorkel in the class-imbalanced Spouse dataset. PLVMs are plug-and-playable and are a drop-in replacement to existing WSL frameworks (e.g. Snorkel) or they can be used as benchmark models for more complicated algorithms, giving practitioners a compelling accuracy boost.

Tensors or multi-way arrays naturally occur in practically all areas of science including psychology (i.e., human responses to questionnaire data according to scoring criteria of different objects), chemometrics (i.e., excitation and emission spectra across samples), biology (i.e., genetic expression of cell proles across time and experimental conditions), and knowledge representations (i.e., entity-entity relationships across predicates), see also [1] and references therein. To analyze these multi-way arrays accounting for their higher order structure tensor decompositions have become important tools to characterize and discover structure in these data, see [2, 1] for details. Tensor decompositions have historically focused on maximum likelihood estimation methods to obtain a point estimate to decompose the data, most predominately based on Gaussian likelihood (least squares estimation). Recently, there has been a rise in the development of Bayesian inference for tensor data, initially focusing on binary or count data, but now applied more broadly to various types of data, for an overview see [3, 4]. The benets of a Bayesian approach are that it characterizes the decomposition solution as a distribution, the so-called posterior distribution, which allows characterization of the uncertainty whereas priors acts as regularizers adding robustness and preventing issues of degeneracy. Additionally, it provides a principled way to incorporate a priori information. For a review on maximum likelihood based and Bayesian tensor decomposition, see [2] and [3], respectively. The two most common tensor decomposition methods are the Canonical Polyadic Decomposition/PARAFAC (CPD) and Tucker model. The CPD model represents the data through a sum of outer product rank-1 terms (i.e., separate multi-linear structures), whereas Tucker uses a multi-linear rank decomposition (i.e., with "connected" multi-linear structures).