Reliability analysis is a formidable task, particularly in systems with a large number of stochastic parameters. Conventional methods for quantifying reliability often rely on extensive simulations or experimental data, which can be costly and time-consuming, especially when dealing with systems governed by complex physical laws which necessitates computationally intensive numerical methods such as finite element or finite volume techniques. On the other hand, surrogate-based methods offer an efficient alternative for computing reliability by approximating the underlying model from limited data. Neural operators have recently emerged as effective surrogates for modelling physical systems governed by partial differential equations. These operators can learn solutions to PDEs for varying inputs and parameters. Here, we investigate the efficacy of the recently developed physics-informed wavelet neural operator in solving reliability analysis problems. In particular, we investigate the possibility of using physics-informed operator for solving high-dimensional reliability analysis problems, while bypassing the need for any simulation. Through four numerical examples, we illustrate that physics-informed operator can seamlessly solve high-dimensional reliability analysis problems with reasonable accuracy, while eliminating the need for running expensive simulations.

In the realm of drug discovery, DNA-encoded library (DEL) screening technology has emerged as an efficient method for identifying high-affinity compounds. However, DEL screening faces a significant challenge: noise arising from nonspecific interactions within complex biological systems. Neural networks trained on DEL libraries have been employed to extract compound features, aiming to denoise the data and uncover potential binders to the desired therapeutic target. Nevertheless, the inherent structure of DEL, constrained by the limited diversity of building blocks, impacts the performance of compound encoders. Moreover, existing methods only capture compound features at a single level, further limiting the effectiveness of the denoising strategy. To mitigate these issues, we propose a Multimodal Pretraining DEL-Fusion model (MPDF) that enhances encoder capabilities through pretraining and integrates compound features across various scales. We develop pretraining tasks applying contrastive objectives between different compound representations and their text descriptions, enhancing the compound encoders' ability to acquire generic features. Furthermore, we propose a novel DEL-fusion framework that amalgamates compound information at the atomic, submolecular, and molecular levels, as captured by various compound encoders. The synergy of these innovations equips MPDF with enriched, multi-scale features, enabling comprehensive downstream denoising. Evaluated on three DEL datasets, MPDF demonstrates superior performance in data processing and analysis for validation tasks. Notably, MPDF offers novel insights into identifying high-affinity molecules, paving the way for improved DEL utility in drug discovery.

Information sharing is critical in time-sensitive and realistic multi-robot exploration, especially for smaller robotic teams in large-scale environments where connectivity may be sparse and intermittent. Existing methods often overlook such communication constraints by assuming unrealistic global connectivity. Other works account for communication constraints (by maintaining close proximity or line of sight during information exchange), but are often inefficient. For instance, preplanned rendezvous approaches typically involve unnecessary detours resulting from poorly timed rendezvous, while pursuit-based approaches often result in short-sighted decisions due to their greedy nature. We present IR2, a deep reinforcement learning approach to information sharing for multi-robot exploration. Leveraging attention-based neural networks trained via reinforcement and curriculum learning, IR2 allows robots to effectively reason about the longer-term trade-offs between disconnecting for solo exploration and reconnecting for information sharing. In addition, we propose a hierarchical graph formulation to maintain a sparse yet informative graph, enabling our approach to scale to large-scale environments. We present simulation results in three large-scale Gazebo environments, which show that our approach yields 6.6-34.1% shorter exploration paths and significantly improved mapped area consistency among robots when compared to state-of-the-art baselines. Our simulation training and testing code is available at https://github.com/marmotlab/IR2.

Reliable uncertainty estimation has become a crucial requirement for the industrial deployment of deep learning algorithms, particularly in high-risk applications such as autonomous driving and medical diagnosis. However, mainstream uncertainty estimation methods, based on deep ensembling or Bayesian neural networks, generally impose substantial computational overhead. To address this challenge, a novel paradigm called Evidential Deep Learning (EDL) has emerged, providing reliable uncertainty estimation with minimal additional computation in a single forward pass. This survey provides a comprehensive overview of the current research on EDL, designed to offer readers a broad introduction to the field without assuming prior knowledge. Specifically, we first delve into the theoretical foundation of EDL, the subjective logic theory, and discuss its distinctions from other uncertainty estimation frameworks. We further present existing theoretical advancements in EDL from four perspectives: reformulating the evidence collection process, improving uncertainty estimation via OOD samples, delving into various training strategies, and evidential regression networks. Thereafter, we elaborate on its extensive applications across various machine learning paradigms and downstream tasks. In the end, an outlook on future directions for better performances and broader adoption of EDL is provided, highlighting potential research avenues.

We study interactions between agents in multi-agent systems, in which the agents are misinformed with regards to the game that they play, essentially having a subjective and incorrect understanding of the setting, without being aware of it. For that, we introduce a new game-theoretic concept, called misinformation games, that provides the necessary toolkit to study this situation. Subsequently, we enhance this framework by developing a time-discrete procedure (called the Adaptation Procedure) that captures iterative interactions in the above context. During the Adaptation Procedure, the agents update their information and reassess their behaviour in each step. We demonstrate our ideas through an implementation, which is used to study the efficiency and characteristics of the Adaptation Procedure.

Probabilistic relational models provide a well-established formalism to combine first-order logic and probabilistic models, thereby allowing to represent relationships between objects in a relational domain. At the same time, the field of artificial intelligence requires increasingly large amounts of relational training data for various machine learning tasks. Collecting real-world data, however, is often challenging due to privacy concerns, data protection regulations, high costs, and so on. To mitigate these challenges, the generation of synthetic data is a promising approach. In this paper, we solve the problem of generating synthetic relational data via probabilistic relational models. In particular, we propose a fully-fledged pipeline to go from relational database to probabilistic relational model, which can then be used to sample new synthetic relational data points from its underlying probability distribution. As part of our proposed pipeline, we introduce a learning algorithm to construct a probabilistic relational model from a given relational database.

Alzheimer's disease (AD) is a neurodegenerative disorder marked by memory loss and cognitive decline, making early detection vital for timely intervention. However, early diagnosis is challenging due to the heterogeneous presentation of symptoms. Resting-state fMRI (rs-fMRI) captures spontaneous brain activity and functional connectivity, which are known to be disrupted in AD and mild cognitive impairment (MCI). Traditional methods, such as Pearson's correlation, have been used to calculate association matrices, but these approaches often overlook the dynamic and non-stationary nature of brain activity. In this study, we introduce a novel method that integrates discrete wavelet transform (DWT) and graph theory to model the dynamic behavior of brain networks. By decomposing rs-fMRI signals using DWT, our approach captures the time-frequency representation of brain activity, allowing for a more nuanced analysis of the underlying network dynamics. Graph theory provides a robust mathematical framework to analyze these complex networks, while machine learning is employed to automate the discrimination of different stages of AD based on learned patterns from different frequency bands. We applied our method to a dataset of rs-fMRI images from the Alzheimer's Disease Neuroimaging Initiative (ADNI) database, demonstrating its potential as an early diagnostic tool for AD and for monitoring disease progression. Our statistical analysis identifies specific brain regions and connections that are affected in AD and MCI, at different frequency bands, offering deeper insights into the disease's impact on brain function.

In the early stages of drug discovery, decisions regarding which experiments to pursue can be influenced by computational models. These decisions are critical due to the time-consuming and expensive nature of the experiments. Therefore, it is becoming essential to accurately quantify the uncertainty in machine learning predictions, such that resources can be used optimally and trust in the models improves. While computational methods for drug discovery often suffer from limited data and sparse experimental observations, additional information can exist in the form of censored labels that provide thresholds rather than precise values of observations. However, the standard approaches that quantify uncertainty in machine learning cannot fully utilize censored labels. In this work, we adapt ensemble-based, Bayesian, and Gaussian models with tools to learn from censored labels by using the Tobit model from survival analysis. Our results demonstrate that despite the partial information available in censored labels, they are essential to accurately and reliably model the real pharmaceutical setting.

Missing data is commonly encountered in practice, and when the missingness is non-ignorable, effective remediation depends on knowledge of the missingness mechanism. Learning the underlying missingness mechanism from the data is not possible in general, so adversaries can exploit this fact by maliciously engineering non-ignorable missingness mechanisms. Such Adversarial Missingness (AM) attacks have only recently been motivated and introduced, and then successfully tailored to mislead causal structure learning algorithms into hiding specific cause-and-effect relationships. However, existing AM attacks assume the modeler (victim) uses full-information maximum likelihood methods to handle the missing data, and are of limited applicability when the modeler uses different remediation strategies. In this work we focus on associational learning in the context of AM attacks. We consider (i) complete case analysis, (ii) mean imputation, and (iii) regression-based imputation as alternative strategies used by the modeler. Instead of combinatorially searching for missing entries, we propose a novel probabilistic approximation by deriving the asymptotic forms of these methods used for handling the missing entries. We then formulate the learning of the adversarial missingness mechanism as a bi-level optimization problem. Experiments on generalized linear models show that AM attacks can be used to change the p-values of features from significant to insignificant in real datasets, such as the California-housing dataset, while using relatively moderate amounts of missingness (<20%). Additionally, we assess the robustness of our attacks against defense strategies based on data valuation.

Operator learning focuses on approximating mappings $\mathcal{G}^\dagger:\mathcal{U} \rightarrow\mathcal{V}$ between infinite-dimensional spaces of functions, such as $u: \Omega_u\rightarrow\mathbb{R}$ and $v: \Omega_v\rightarrow\mathbb{R}$. This makes it particularly suitable for solving parametric nonlinear partial differential equations (PDEs). While most machine learning methods for operator learning rely on variants of deep neural networks (NNs), recent studies have shown that Gaussian Processes (GPs) are also competitive while offering interpretability and theoretical guarantees. In this paper, we introduce a hybrid GP/NN-based framework for operator learning that leverages the strengths of both methods. Instead of approximating the function-valued operator $\mathcal{G}^\dagger$, we use a GP to approximate its associated real-valued bilinear form $\widetilde{\mathcal{G}}^\dagger: \mathcal{U}\times\mathcal{V}^*\rightarrow\mathbb{R}.$ This bilinear form is defined by $\widetilde{\mathcal{G}}^\dagger(u,\varphi) := [\varphi,\mathcal{G}^\dagger(u)],$ which allows us to recover the operator $\mathcal{G}^\dagger$ through $\mathcal{G}^\dagger(u)(y)=\widetilde{\mathcal{G}}^\dagger(u,\delta_y).$ The GP mean function can be zero or parameterized by a neural operator and for each setting we develop a robust training mechanism based on maximum likelihood estimation (MLE) that can optionally leverage the physics involved. Numerical benchmarks show that (1) it improves the performance of a base neural operator by using it as the mean function of a GP, and (2) it enables zero-shot data-driven models for accurate predictions without prior training. Our framework also handles multi-output operators where $\mathcal{G}^\dagger:\mathcal{U} \rightarrow\prod_{s=1}^S\mathcal{V}^s$, and benefits from computational speed-ups via product kernel structures and Kronecker product matrix representations.