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The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three general scales of abstractions of what a material is - atomistic, physical, and design. At each, an efficient materials informatics infrastructure is being built from the ground up based on (1) the fundamental understanding of the underlying prior knowledge, including the data, (2) deployment routes that take advantage of it, and (3) pathways to extend it in an autonomous or semi-autonomous fashion, while heavily relying on artificial intelligence (AI) to guide well-established DFT-based ab initio and CALPHAD-based thermodynamic methods. The resulting multi-level discovery infrastructure is highly generalizable as it focuses on encoding problems to solve them easily rather than looking for an existing solution. To showcase it, this dissertation discusses the design of multi-alloy functionally graded materials (FGMs) incorporating ultra-high temperature refractory high entropy alloys (RHEAs) towards gas turbine and jet engine efficiency increase reducing CO2 emissions, as well as hypersonic vehicles. It leverages a new graph representation of underlying mathematical space using a newly developed algorithm based on combinatorics, not subject to many problems troubling the community. Underneath, property models and phase relations are learned from optimized samplings of the largest and highest quality dataset of HEA in the world, called ULTERA. At the atomistic level, a data ecosystem optimized for machine learning (ML) from over 4.5 million relaxed structures, called MPDD, is used to inform experimental observations and improve thermodynamic models by providing stability data enabled by a new efficient featurization framework.

Allocation games are zero-sum games that model the distribution of resources among multiple agents. In this paper, we explore the interplay between an \textit{subjective identity} and its impact on notions of fairness in allocation. The sense of identity in agents is known to lead to responsible decision-making in non-cooperative, non-zero-sum games like Prisoners' Dilemma, and is a desirable feature to add into agent models. However, when it comes to allocation, the sense of identity can be shown to exacerbate inequities in allocation, giving no rational incentive for agents to act fairly towards one another. This lead us to introduce a sense of fairness as an innate characteristic of autonomous agency. For this, we implement the well-known Ultimatum Game between two agents, where their sense of identity association and their sense of fairness are both varied. We study the points at which agents find it no longer rational to identify with the other agent, and uphold their sense of fairness, and vice versa. Such a study also helps us discern the subtle difference between responsibility and fairness when it comes to autonomous agency.

Deploying Connected and Automated Vehicles (CAVs) on top of 5G and Beyond networks (5GB) makes them vulnerable to increasing vectors of security and privacy attacks. In this context, a wide range of advanced machine/deep learning based solutions have been designed to accurately detect security attacks. Specifically, supervised learning techniques have been widely applied to train attack detection models. However, the main limitation of such solutions is their inability to detect attacks different from those seen during the training phase, or new attacks, also called zero-day attacks. Moreover, training the detection model requires significant data collection and labeling, which increases the communication overhead, and raises privacy concerns. To address the aforementioned limits, we propose in this paper a novel detection mechanism that leverages the ability of the deep auto-encoder method to detect attacks relying only on the benign network traffic pattern. Using federated learning, the proposed intrusion detection system can be trained with large and diverse benign network traffic, while preserving the CAVs privacy, and minimizing the communication overhead. The in-depth experiment on a recent network traffic dataset shows that the proposed system achieved a high detection rate while minimizing the false positive rate, and the detection delay.

As the number of large language models (LLMs) released to the public grows, there is a pressing need to understand the safety implications associated with these models learning from third-party custom finetuning data. We explore the behavior of LLMs finetuned on noisy custom data containing unsafe content, represented by datasets that contain biases, toxicity, and harmfulness, finding that while aligned LLMs can readily learn this unsafe content, they also tend to forget it more significantly than other examples when subsequently finetuned on safer content. Drawing inspiration from the discrepancies in forgetting, we introduce the "ForgetFilter" algorithm, which filters unsafe data based on how strong the model's forgetting signal is for that data. We demonstrate that the ForgetFilter algorithm ensures safety in customized finetuning without compromising downstream task performance, unlike sequential safety finetuning. ForgetFilter outperforms alternative strategies like replay and moral self-correction in curbing LLMs' ability to assimilate unsafe content during custom finetuning, e.g. 75% lower than not applying any safety measures and 62% lower than using self-correction in toxicity score.

Transformers have achieved superior performances in many tasks in natural language processing and computer vision, which also intrigues great interests in the time series community. Among multiple advantages of transformers, the ability to capture long-range dependencies and interactions is especially attractive for time series modeling, leading to exciting progress in various time series applications. In this paper, we systematically review transformer schemes for time series modeling by highlighting their strengths as well as limitations through a new taxonomy to summarize existing time series transformers in two perspectives. From the perspective of network modifications, we summarize the adaptations of module level and architecture level of the time series transformers. From the perspective of applications, we categorize time series transformers based on common tasks including forecasting, anomaly detection, and classification. Empirically, we perform robust analysis, model size analysis, and seasonal-trend decomposition analysis to study how Transformers perform in time series. Finally, we discuss and suggest future directions to provide useful research guidance. To the best of our knowledge, this paper is the first work to comprehensively and systematically summarize the recent advances of Transformers for modeling time series data. We hope this survey will ignite further research interests in time series Transformers.

Autonomous driving has achieved a significant milestone in research and development over the last decade. There is increasing interest in the field as the deployment of self-operating vehicles on roads promises safer and more ecologically friendly transportation systems. With the rise of computationally powerful artificial intelligence (AI) techniques, autonomous vehicles can sense their environment with high precision, make safe real-time decisions, and operate more reliably without human interventions. However, intelligent decision-making in autonomous cars is not generally understandable by humans in the current state of the art, and such deficiency hinders this technology from being socially acceptable. Hence, aside from making safe real-time decisions, the AI systems of autonomous vehicles also need to explain how these decisions are constructed in order to be regulatory compliant across many jurisdictions. Our study sheds a comprehensive light on developing explainable artificial intelligence (XAI) approaches for autonomous vehicles. In particular, we make the following contributions. First, we provide a thorough overview of the present gaps with respect to explanations in the state-of-the-art autonomous vehicle industry. We then show the taxonomy of explanations and explanation receivers in this field. Thirdly, we propose a framework for an architecture of end-to-end autonomous driving systems and justify the role of XAI in both debugging and regulating such systems. Finally, as future research directions, we provide a field guide on XAI approaches for autonomous driving that can improve operational safety and transparency towards achieving public approval by regulators, manufacturers, and all engaged stakeholders.

Australia is a leading AI nation with strong allies and partnerships. Australia has prioritised robotics, AI, and autonomous systems to develop sovereign capability for the military. Australia commits to Article 36 reviews of all new means and methods of warfare to ensure weapons and weapons systems are operated within acceptable systems of control. Additionally, Australia has undergone significant reviews of the risks of AI to human rights and within intelligence organisations and has committed to producing ethics guidelines and frameworks in Security and Defence. Australia is committed to OECD's values-based principles for the responsible stewardship of trustworthy AI as well as adopting a set of National AI ethics principles. While Australia has not adopted an AI governance framework specifically for Defence; Defence Science has published 'A Method for Ethical AI in Defence' (MEAID) technical report which includes a framework and pragmatic tools for managing ethical and legal risks for military applications of AI.

Multi-agent influence diagrams (MAIDs) are a popular form of graphical model that, for certain classes of games, have been shown to offer key complexity and explainability advantages over traditional extensive form game (EFG) representations. In this paper, we extend previous work on MAIDs by introducing the concept of a MAID subgame, as well as subgame perfect and trembling hand perfect equilibrium refinements. We then prove several equivalence results between MAIDs and EFGs. Finally, we describe an open source implementation for reasoning about MAIDs and computing their equilibria.

Automatic KB completion for commonsense knowledge graphs (e.g., ATOMIC and ConceptNet) poses unique challenges compared to the much studied conventional knowledge bases (e.g., Freebase). Commonsense knowledge graphs use free-form text to represent nodes, resulting in orders of magnitude more nodes compared to conventional KBs (18x more nodes in ATOMIC compared to Freebase (FB15K-237)). Importantly, this implies significantly sparser graph structures - a major challenge for existing KB completion methods that assume densely connected graphs over a relatively smaller set of nodes. In this paper, we present novel KB completion models that can address these challenges by exploiting the structural and semantic context of nodes. Specifically, we investigate two key ideas: (1) learning from local graph structure, using graph convolutional networks and automatic graph densification and (2) transfer learning from pre-trained language models to knowledge graphs for enhanced contextual representation of knowledge. We describe our method to incorporate information from both these sources in a joint model and provide the first empirical results for KB completion on ATOMIC and evaluation with ranking metrics on ConceptNet. Our results demonstrate the effectiveness of language model representations in boosting link prediction performance and the advantages of learning from local graph structure (+1.5 points in MRR for ConceptNet) when training on subgraphs for computational efficiency. Further analysis on model predictions shines light on the types of commonsense knowledge that language models capture well.

Verifiability is one of the core editing principles in Wikipedia, where editors are encouraged to provide citations for the added statements. Statements can be any arbitrary piece of text, ranging from a sentence up to a paragraph. However, in many cases, citations are either outdated, missing, or link to non-existing references (e.g. dead URL, moved content etc.). In total, 20\% of the cases such citations refer to news articles and represent the second most cited source. Even in cases where citations are provided, there are no explicit indicators for the span of a citation for a given piece of text. In addition to issues related with the verifiability principle, many Wikipedia entity pages are incomplete, with relevant information that is already available in online news sources missing. Even for the already existing citations, there is often a delay between the news publication time and the reference time. In this thesis, we address the aforementioned issues and propose automated approaches that enforce the verifiability principle in Wikipedia, and suggest relevant and missing news references for further enriching Wikipedia entity pages.