The growing threats of uncertainties, anomalies, and cyberattacks on power grids are driving a critical need to advance situational awareness which allows system operators to form a complete and accurate picture of the present and future state. Simulation and estimation are foundational tools in this process. However, existing tools lack the robustness and efficiency required to achieve the level of situational awareness needed for the ever-evolving threat landscape. Industry-standard (steady-state) simulators are not robust to blackouts, often leading to non-converging or non-actionable results. Estimation tools lack robustness to anomalous data, returning erroneous system states. Efficiency is the other major concern as nonlinearities and scalability issues make large systems slow to converge. This thesis addresses robustness and efficiency gaps through a dual-fold contribution. We first address the inherent limitations in the existing physics-based and data-driven worlds; and then transcend the boundaries of conventional algorithmic design in the direction of a new paradigm -- Physics-ML Synergy -- which integrates the strengths of the two worlds. Our approaches are built on circuit formulation which provides a unified framework that applies to both transmission and distribution. Sparse optimization acts as the key enabler to make these tools intrinsically robust and immune to random threats, pinpointing dominant sources of (random) blackouts and data errors. Further, we explore sparsity-exploiting optimizations to develop lightweight ML models whose prediction and detection capabilities are a complement to physics-based tools; and whose lightweight designs advance generalization and scalability. Finally, Physics-ML Synergy brings robustness and efficiency further against targeted cyberthreats, by interconnecting our physics-based tools with lightweight ML.

This paper introduces posterior mean matching (PMM), a new method for generative modeling that is grounded in Bayesian inference. PMM uses conjugate pairs of distributions to model complex data of various modalities like images and text, offering a flexible alternative to existing methods like diffusion models. PMM models iteratively refine noisy approximations of the target distribution using updates from online Bayesian inference. PMM is flexible because its mechanics are based on general Bayesian models. We demonstrate this flexibility by developing specialized examples: a generative PMM model of real-valued data using the Normal-Normal model, a generative PMM model of count data using a Gamma-Poisson model, and a generative PMM model of discrete data using a Dirichlet-Categorical model. For the Normal-Normal PMM model, we establish a direct connection to diffusion models by showing that its continuous-time formulation converges to a stochastic differential equation (SDE). Additionally, for the Gamma-Poisson PMM, we derive a novel SDE driven by a Cox process, which is a significant departure from traditional Brownian motion-based generative models. PMMs achieve performance that is competitive with generative models for language modeling and image generation.

In multi-agent environments, agents often struggle to learn optimal policies due to sparse or delayed global rewards, particularly in long-horizon tasks where it is challenging to evaluate actions at intermediate time steps. We introduce Temporal-Agent Reward Redistribution (TAR$^2$), a novel approach designed to address the agent-temporal credit assignment problem by redistributing sparse rewards both temporally and across agents. TAR$^2$ decomposes sparse global rewards into time-step-specific rewards and calculates agent-specific contributions to these rewards. We theoretically prove that TAR$^2$ is equivalent to potential-based reward shaping, ensuring that the optimal policy remains unchanged. Empirical results demonstrate that TAR$^2$ stabilizes and accelerates the learning process. Additionally, we show that when TAR$^2$ is integrated with single-agent reinforcement learning algorithms, it performs as well as or better than traditional multi-agent reinforcement learning methods.

Many inverse problems are ill-posed and need to be complemented by prior information that restricts the class of admissible models. Bayesian approaches encode this information as prior distributions that impose generic properties on the model such as sparsity, non-negativity or smoothness. However, in case of complex structured models such as images, graphs or three-dimensional (3D) objects,generic prior distributions tend to favor models that differ largely from those observed in the real world. Here we explore the use of diffusion models as priors that are combined with experimental data within a Bayesian framework. We use 3D point clouds to represent 3D objects such as household items or biomolecular complexes formed from proteins and nucleic acids. We train diffusion models that generate coarse-grained 3D structures at a medium resolution and integrate these with incomplete and noisy experimental data. To demonstrate the power of our approach, we focus on the reconstruction of biomolecular assemblies from cryo-electron microscopy (cryo-EM) images, which is an important inverse problem in structural biology. We find that posterior sampling with diffusion model priors allows for 3D reconstruction from very sparse, low-resolution and partial observations.

Due to the sensitivity of data, Federated Learning (FL) is employed to enable distributed machine learning while safeguarding data privacy and accommodating the requirements of various devices. However, in the context of semi-decentralized FL, clients' communication and training states are dynamic. This variability arises from local training fluctuations, heterogeneous data distributions, and intermittent client participation. Most existing studies primarily focus on stable client states, neglecting the dynamic challenges inherent in real-world scenarios. To tackle this issue, we propose a TRust-Aware clIent scheduLing mechanism called TRAIL, which assesses client states and contributions, enhancing model training efficiency through selective client participation. We focus on a semi-decentralized FL framework where edge servers and clients train a shared global model using unreliable intra-cluster model aggregation and inter-cluster model consensus. First, we propose an adaptive hidden semi-Markov model to estimate clients' communication states and contributions. Next, we address a client-server association optimization problem to minimize global training loss. Using convergence analysis, we propose a greedy client scheduling algorithm. Finally, our experiments conducted on real-world datasets demonstrate that TRAIL outperforms state-of-the-art baselines, achieving an improvement of 8.7% in test accuracy and a reduction of 15.3% in training loss.

In this work, we consider an online robust Markov Decision Process (MDP) where we have the information of finitely many prototypes of the underlying transition kernel. We consider an adaptively updated ambiguity set of the prototypes and propose an algorithm that efficiently identifies the true underlying transition kernel while guaranteeing the performance of the corresponding robust policy. To be more specific, we provide a sublinear regret of the subsequent optimal robust policy. We also provide an early stopping mechanism and a worst-case performance bound of the value function. In numerical experiments, we demonstrate that our method outperforms existing approaches, particularly in the early stage with limited data. This work contributes to robust MDPs by considering possible prior information about the underlying transition probability and online learning, offering both theoretical insights and practical algorithms for improved decision-making under uncertainty.

Active Inference is a closed-loop computational theoretical basis for understanding behaviour, based on agents with internal probabilistic generative models that encode their beliefs about how hidden states in their environment cause their sensations. We review Active Inference and how it could be applied to model the human-computer interaction loop. Active Inference provides a coherent framework for managing generative models of humans, their environments, sensors and interface components. It informs off-line design and supports real-time, online adaptation. It provides model-based explanations for behaviours observed in HCI, and new tools to measure important concepts such as agency and engagement. We discuss how Active Inference offers a new basis for a theory of interaction in HCI, tools for design of modern, complex sensor-based systems, and integration of artificial intelligence technologies, enabling it to cope with diversity in human users and contexts. We discuss the practical challenges in implementing such Active Inference-based systems.

Dealing with missing data poses significant challenges in predictive analysis, often leading to biased conclusions when oversimplified assumptions about the missing data process are made. In cases where the data are missing not at random (MNAR), jointly modeling the data and missing data indicators is essential. Motivated by a real data application with partially missing multivariate outcomes related to leaf photosynthetic traits and several environmental covariates, we propose two methods under a selection model framework for handling data with missingness in the response variables suitable for recovering various missingness mechanisms. Both approaches use a multivariate extension of Bayesian additive regression trees (BART) to flexibly model the outcomes. The first approach simultaneously uses a probit regression model to jointly model the missingness. In scenarios where the relationship between the missingness and the data is more complex or non-linear, we propose a second approach using a probit BART model to characterize the missing data process, thereby employing two BART models simultaneously. Both models also effectively handle ignorable covariate missingness. The efficacy of both models compared to existing missing data approaches is demonstrated through extensive simulations, in both univariate and multivariate settings, and through the aforementioned application to the leaf photosynthetic trait data.

Dynamic graphs exhibit intertwined spatio-temporal evolutionary patterns, widely existing in the real world. Nevertheless, the structure incompleteness, noise, and redundancy result in poor robustness for Dynamic Graph Neural Networks (DGNNs). Dynamic Graph Structure Learning (DGSL) offers a promising way to optimize graph structures. However, aside from encountering unacceptable quadratic complexity, it overly relies on heuristic priors, making it hard to discover underlying predictive patterns. How to efficiently refine the dynamic structures, capture intrinsic dependencies, and learn robust representations, remains under-explored. In this work, we propose the novel DG-Mamba, a robust and efficient Dynamic Graph structure learning framework with the Selective State Space Models (Mamba). To accelerate the spatio-temporal structure learning, we propose a kernelized dynamic message-passing operator that reduces the quadratic time complexity to linear. To capture global intrinsic dynamics, we establish the dynamic graph as a self-contained system with State Space Model. By discretizing the system states with the cross-snapshot graph adjacency, we enable the long-distance dependencies capturing with the selective snapshot scan. To endow learned dynamic structures more expressive with informativeness, we propose the self-supervised Principle of Relevant Information for DGSL to regularize the most relevant yet least redundant information, enhancing global robustness. Extensive experiments demonstrate the superiority of the robustness and efficiency of our DG-Mamba compared with the state-of-the-art baselines against adversarial attacks.

Many of the world's most pressing issues, such as climate change and global peace, require complex collective problem-solving skills. Recent studies indicate that diversity in individuals' behaviors is key to developing such skills and increasing collective performance. Yet behavioral diversity in collective artificial learning is understudied, with today's machine learning paradigms commonly favoring homogeneous agent strategies over heterogeneous ones, mainly due to computational considerations. In this work, we employ novel diversity measurement and control paradigms to study the impact of behavioral heterogeneity in several facets of collective artificial learning. Through experiments in team play and other cooperative tasks, we show the emergence of unbiased behavioral roles that improve team outcomes; how neural diversity synergizes with morphological diversity; how diverse agents are more effective at finding cooperative solutions in sparse reward settings; and how behaviorally heterogeneous teams learn and retain latent skills to overcome repeated disruptions. Overall, our results indicate that, by controlling diversity, we can obtain non-trivial benefits over homogeneous training paradigms, demonstrating that diversity is a fundamental component of collective artificial learning, an insight thus far overlooked.