Quantifying uncertainty is important for actionable predictions in real-world applications. A crucial part of predictive uncertainty quantification is the estimation of epistemic uncertainty, which is defined as an integral of the product between a divergence function and the posterior. Current methods such as Deep Ensembles or MC dropout underperform at estimating the epistemic uncertainty, since they primarily consider the posterior when sampling models. We suggest Quantification of Uncertainty with Adversarial Models (QUAM) to better estimate the epistemic uncertainty. QUAM identifies regions where the whole product under the integral is large, not just the posterior. Consequently, QUAM has lower approximation error of the epistemic uncertainty compared to previous methods. Models for which the product is large correspond to adversarial models (not adversarial examples!). Adversarial models have both a high posterior as well as a high divergence between their predictions and that of a reference model. Our experiments show that QUAM excels in capturing epistemic uncertainty for deep learning models and outperforms previous methods on challenging tasks in the vision domain.

Bayesian methods for learning Gaussian graphical models offer a robust framework that addresses model uncertainty and incorporates prior knowledge. Despite their theoretical strengths, the applicability of Bayesian methods is often constrained by computational needs, especially in modern contexts involving thousands of variables. To overcome this issue, we introduce two novel Markov chain Monte Carlo (MCMC) search algorithms that have a significantly lower computational cost than leading Bayesian approaches. Our proposed MCMC-based search algorithms use the marginal pseudo-likelihood approach to bypass the complexities of computing intractable normalizing constants and iterative precision matrix sampling. These algorithms can deliver reliable results in mere minutes on standard computers, even for large-scale problems with one thousand variables. Furthermore, our proposed method is capable of addressing model uncertainty by efficiently exploring the full posterior graph space. Our simulation study indicates that the proposed algorithms, particularly for large-scale sparse graphs, outperform the leading Bayesian approaches in terms of computational efficiency and precision. The implementation supporting the new approach is available through the R package BDgraph.

Conditional independence (CI) tests are widely used in statistical data analysis, e.g., they are the building block of many algorithms for causal graph discovery. The goal of a CI test is to accept or reject the null hypothesis that $X \perp \!\!\! \perp Y \mid Z$, where $X \in \mathbb{R}, Y \in \mathbb{R}, Z \in \mathbb{R}^d$. In this work, we investigate conditional independence testing under the constraint of differential privacy. We design two private CI testing procedures: one based on the generalized covariance measure of Shah and Peters (2020) and another based on the conditional randomization test of Cand\`es et al. (2016) (under the model-X assumption). We provide theoretical guarantees on the performance of our tests and validate them empirically. These are the first private CI tests with rigorous theoretical guarantees that work for the general case when $Z$ is continuous.

The core principle of Variational Inference (VI) is to convert the statistical inference problem of computing complex posterior probability densities into a tractable optimization problem. This property enables VI to be faster than several sampling-based techniques. However, the traditional VI algorithm is not scalable to large data sets and is unable to readily infer out-of-bounds data points without re-running the optimization process. Recent developments in the field, like stochastic-, black box-, and amortized-VI, have helped address these issues. Generative modeling tasks nowadays widely make use of amortized VI for its efficiency and scalability, as it utilizes a parameterized function to learn the approximate posterior density parameters. In this paper, we review the mathematical foundations of various VI techniques to form the basis for understanding amortized VI. Additionally, we provide an overview of the recent trends that address several issues of amortized VI, such as the amortization gap, generalization issues, inconsistent representation learning, and posterior collapse. Finally, we analyze alternate divergence measures that improve VI optimization.

Neural networks have become a powerful tool as surrogate models to provide numerical solutions for scientific problems with increased computational efficiency. This efficiency can be advantageous for numerically challenging problems where time to solution is important or when evaluation of many similar analysis scenarios is required. One particular area of scientific interest is the setting of inverse problems, where one knows the forward dynamics of a system are described by a partial differential equation and the task is to infer properties of the system given (potentially noisy) observations of these dynamics. We consider the inverse problem of inferring the location of a wave source on a square domain, given a noisy solution to the 2-D acoustic wave equation. Under the assumption of Gaussian noise, a likelihood function for source location can be formulated, which requires one forward simulation of the system per evaluation. Using a standard neural network as a surrogate model makes it computationally feasible to evaluate this likelihood several times, and so Markov Chain Monte Carlo methods can be used to evaluate the posterior distribution of the source location. We demonstrate that this method can accurately infer source-locations from noisy data.

Estimating the generalization error (GE) of machine learning models is fundamental, with resampling methods being the most common approach. However, in non-standard settings, particularly those where observations are not independently and identically distributed, resampling using simple random data divisions may lead to biased GE estimates. This paper strives to present well-grounded guidelines for GE estimation in various such non-standard settings: clustered data, spatial data, unequal sampling probabilities, concept drift, and hierarchically structured outcomes. Our overview combines well-established methodologies with other existing methods that, to our knowledge, have not been frequently considered in these particular settings. A unifying principle among these techniques is that the test data used in each iteration of the resampling procedure should reflect the new observations to which the model will be applied, while the training data should be representative of the entire data set used to obtain the final model. Beyond providing an overview, we address literature gaps by conducting simulation studies. These studies assess the necessity of using GE-estimation methods tailored to the respective setting. Our findings corroborate the concern that standard resampling methods often yield biased GE estimates in non-standard settings, underscoring the importance of tailored GE estimation.

Community Question-Answering (CQA) portals serve as a valuable tool for helping users within an organization. However, making them accessible to non-English-speaking users continues to be a challenge. Translating questions can broaden the community's reach, benefiting individuals with similar inquiries in various languages. Translating questions using Neural Machine Translation (NMT) poses more challenges, especially in noisy environments, where the grammatical correctness of the questions is not monitored. These questions may be phrased as statements by non-native speakers, with incorrect subject-verb order and sometimes even missing question marks. Creating a synthetic parallel corpus from such data is also difficult due to its noisy nature. To address this issue, we propose a training methodology that fine-tunes the NMT system only using source-side data. Our approach balances adequacy and fluency by utilizing a loss function that combines BERTScore and Masked Language Model (MLM) Score. Our method surpasses the conventional Maximum Likelihood Estimation (MLE) based fine-tuning approach, which relies on synthetic target data, by achieving a 1.9 BLEU score improvement. Our model exhibits robustness while we add noise to our baseline, and still achieve 1.1 BLEU improvement and large improvements on TER and BLEURT metrics. Our proposed methodology is model-agnostic and is only necessary during the training phase. We make the codes and datasets publicly available at \url{https://www.iitp.ac.in/~ai-nlp-ml/resources.html#DomainAdapt} for facilitating further research.

In a previous work we introduced, in the context of gravitational wave science, an initial study on an automated domain-decomposition approach for reduced basis through hp-greedy refinement. The approach constructs local reduced bases of lower dimensionality than global ones, with the same or higher accuracy. These ``light'' local bases should imply both faster evaluations when predicting new waveforms and faster data analysis, in particular faster statistical inference (the forward and inverse problems, respectively). In this approach, however, we have previously found important dependence on several hyperparameters, which do not appear in global reduced basis. This naturally leads to the problem of hyperparameter optimization (HPO), which is the subject of this paper. We tackle the problem through a Bayesian optimization, and show its superiority when compared to grid or random searches. We find that for gravitational waves from the collision of two spinning but non-precessing black holes, for the same accuracy, local hp-greedy reduced bases with HPO have a lower dimensionality of up to $4 \times$ for the cases here studied, depending on the desired accuracy. This factor should directly translate in a parameter estimation speedup, for instance. Such acceleration might help in the near real-time requirements for electromagnetic counterparts of gravitational waves from compact binary coalescences. In addition, we find that the Bayesian approach used in this paper for HPO is two orders of magnitude faster than, for example, a grid search, with about a $100 \times$ acceleration. The code developed for this project is available as open source from public repositories.

Data is the lifeblood of machine learning, yet for many firms, obtaining datasets of sufficient quality remains a challenge, with them being naturally distributed amongst owners with heterogeneous characteristics (e.g., privacy preferences). This has motivated several developments in the field of collaborative analytics, also known as federated learning (Figure 1a), where models are trained on local servers without the need for data centralization, thereby preserving privacy and distributing the computational burden (Kairouz et al., 2019). However, this framework provides only an incentive-free means for data sharing, relying on the critical assumption that owners are willing to collaborate (i.e., by sharing their private information) altruistically. This rather strong assumption may be violated if owners are competitors in a downstream market environment (Gal-Or, 1985). Consequently, a fruitful area of research has emerged that proposes to instead commoditize data within a market-based framework, where compensation (e.g., remuneration) can be used as an incentive for collaboration (Bergemann and Bonatti, 2019).

Advances in single-cell omics allow for unprecedented insights into the transcription profiles of individual cells. When combined with large-scale perturbation screens, through which specific biological mechanisms can be targeted, these technologies allow for measuring the effect of targeted perturbations on the whole transcriptome. These advances provide an opportunity to better understand the causative role of genes in complex biological processes such as gene regulation, disease progression or cellular development. However, the high-dimensional nature of the data, coupled with the intricate complexity of biological systems renders this task nontrivial. Within the machine learning community, there has been a recent increase of interest in causality, with a focus on adapting established causal techniques and algorithms to handle high-dimensional data. In this perspective, we delineate the application of these methodologies within the realm of single-cell genomics and their challenges. We first present the model that underlies most of current causal approaches to single-cell biology and discuss and challenge the assumptions it entails from the biological point of view. We then identify open problems in the application of causal approaches to single-cell data: generalising to unseen environments, learning interpretable models, and learning causal models of dynamics. For each problem, we discuss how various research directions - including the development of computational approaches and the adaptation of experimental protocols - may offer ways forward, or on the contrary pose some difficulties. With the advent of single cell atlases and increasing perturbation data, we expect causal models to become a crucial tool for informed experimental design.