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.

Robotic weed flaming is a new and environmentally friendly approach to weed removal in the agricultural field. Using a mobile manipulator equipped with a flamethrower, we design a new system and algorithm to enable effective weed flaming, which requires robotic manipulation with a soft and deformable end effector, as the thermal coverage of the flame is affected by dynamic or unknown environmental factors such as gravity, wind, atmospheric pressure, fuel tank pressure, and pose of the nozzle. System development includes overall design, hardware integration, and software pipeline. To enable precise weed removal, the greatest challenge is to detect and predict dynamic flame coverage in real time before motion planning, which is quite different from a conventional rigid gripper in grasping or a spray gun in painting. Based on the images from two onboard infrared cameras and the pose information of the flamethrower nozzle on a mobile manipulator, we propose a new dynamic flame coverage model. The flame model uses a center-arc curve with a Gaussian cross-section model to describe the flame coverage in real time. The experiments have demonstrated the working system and shown that our model and algorithm can achieve a mean average precision (mAP) of more than 76\% in the reprojected images during online prediction.

Anatomical landmark localization is gaining attention to ease the burden on physicians. Focusing on aortic root landmark localization, the three hinge points of the aortic valve can reduce the burden by automatically determining the valve size required for transcatheter aortic valve implantation surgery. Existing methods for landmark prediction of the aortic root mainly use time-consuming two-step estimation methods. We propose a highly accurate one-step landmark localization method from even coarse images. The proposed method uses an optimal transport loss to break the trade-off between prediction precision and learning stability in conventional heatmap regression methods. We apply the proposed method to the 3D CT image dataset collected at Sendai Kousei Hospital and show that it significantly improves the estimation error over existing methods and other loss functions. Our code is available on GitHub.

Emerging technologies drive the ongoing transformation of Intelligent Transportation Systems (ITS). This transformation has given rise to cybersecurity concerns, among which data poisoning attack emerges as a new threat as ITS increasingly relies on data. In data poisoning attacks, attackers inject malicious perturbations into datasets, potentially leading to inaccurate results in offline learning and real-time decision-making processes. This paper concentrates on data poisoning attack models against ITS. We identify the main ITS data sources vulnerable to poisoning attacks and application scenarios that enable staging such attacks. A general framework is developed following rigorous study process from cybersecurity but also considering specific ITS application needs. Data poisoning attacks against ITS are reviewed and categorized following the framework. We then discuss the current limitations of these attack models and the future research directions. Our work can serve as a guideline to better understand the threat of data poisoning attacks against ITS applications, while also giving a perspective on the future development of trustworthy ITS.

We propose a method that achieves near-optimal rates for smooth stochastic convex optimization and requires essentially no prior knowledge of problem parameters. This improves on prior work which requires knowing at least the initial distance to optimality d0. Our method, U-DoG, combines UniXGrad (Kavis et al., 2019) and DoG (Ivgi et al., 2023) with novel iterate stabilization techniques. It requires only loose bounds on d0 and the noise magnitude, provides high probability guarantees under sub-Gaussian noise, and is also near-optimal in the non-smooth case. Our experiments show consistent, strong performance on convex problems and mixed results on neural network training.

Detecting and understanding out-of-distribution (OOD) samples is crucial in machine learning (ML) to ensure reliable model performance. Current OOD studies, in general, and in the context of ML, in particular, primarily focus on extrapolatory OOD (outside), neglecting potential cases of interpolatory OOD (inside). This study introduces a novel perspective on OOD by suggesting OOD can be divided into inside and outside cases. In addition, following this framework, we examine the inside-outside OOD profiles of datasets and their impact on ML model performance. Our analysis shows that different inside-outside OOD profiles lead to nuanced declines in ML model performance, highlighting the importance of distinguishing between these two cases for developing effective counter-OOD methods.

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization of complex multi-metallic catalysts. Our method integrates data mining, active learning, and domain adaptation throughout the materials discovery process. Unlike traditional trial-and-error methods, this approach systematically narrows the exploration space using domain knowledge with minimized reliance on subjective intuition. Then the active learning module efficiently refines element composition and synthesis conditions through iterative experimental feedback. The process culminated in the discovery of a promising Ru-Mn-Ca-Pr oxide catalyst. Our workflow also enhances theoretical simulations with domain adaptation strategy, providing deeper mechanistic insights aligned with experimental findings. By leveraging diverse data sources and multiple ML strategies, we establish an efficient pathway for electrocatalyst discovery and optimization. This comprehensive, data-driven approach represents a paradigm shift and potentially new benchmark in electrocatalysts research.

Machine learning classification tasks often benefit from predicting a set of possible labels with confidence scores to capture uncertainty. However, existing methods struggle with the high-dimensional nature of the data and the lack of well-calibrated probabilities from modern classification models. We propose a novel conformal prediction method that employs a rank-based score function suitable for classification models that predict the order of labels correctly, even if not well-calibrated. Our approach constructs prediction sets that achieve the desired coverage rate while managing their size. We provide a theoretical analysis of the expected size of the conformal prediction sets based on the rank distribution of the underlying classifier. Through extensive experiments, we demonstrate that our method outperforms existing techniques on various datasets, providing reliable uncertainty quantification. Our contributions include a novel conformal prediction method, theoretical analysis, and empirical evaluation. This work advances the practical deployment of machine learning systems by enabling reliable uncertainty quantification.

The proliferation of malicious URLs has become a significant threat to internet security, encompassing SPAM, phishing, malware, and defacement attacks. Traditional detection methods struggle to keep pace with the evolving nature of these threats. Detecting malicious URLs in real-time requires advanced techniques capable of handling large datasets and identifying novel attack patterns. The challenge lies in developing a robust model that combines efficient feature extraction with accurate classification. We propose a hybrid machine learning approach combining Self-Organizing Map based Radial Movement Optimization (SOM-RMO) for feature extraction and Radial Basis Function Network (RBFN) based Tabu Search for classification. SOM-RMO effectively reduces dimensionality and highlights significant features, while RBFN, optimized with Tabu Search, classifies URLs with high precision. The proposed model demonstrates superior performance in detecting various malicious URL attacks. On a benchmark dataset, our approach achieved an accuracy of 96.5%, precision of 95.2%, recall of 94.8%, and an F1-score of 95.0%, outperforming traditional methods significantly.

Deep learning has significantly improved the accuracy of crop classification using multispectral temporal data. However, these models have complex structures with numerous parameters, requiring large amounts of data and costly training. In low-resource situations with fewer labeled samples, deep learning models perform poorly due to insufficient data. Conversely, compressors are data-type agnostic, and non-parametric methods do not bring underlying assumptions. Inspired by this insight, we propose a non-training alternative to deep learning models, aiming to address these situations. Specifically, the Symbolic Representation Module is proposed to convert the reflectivity into symbolic representations. The symbolic representations are then cross-transformed in both the channel and time dimensions to generate symbolic embeddings. Next, the Multi-scale Normalised Compression Distance (MNCD) is designed to measure the correlation between any two symbolic embeddings. Finally, based on the MNCDs, high quality crop classification can be achieved using only a k-nearest-neighbor classifier kNN. The entire framework is ready-to-use and lightweight. Without any training, it outperformed, on average, 7 advanced deep learning models trained at scale on three benchmark datasets. It also outperforms more than half of these models in the few-shot setting with sparse crop labels. Therefore, the high performance and robustness of our non-training framework makes it truly applicable to real-world crop mapping. Codes are available at: https://github.com/qinfengsama/Compressor-Based-Crop-Mapping.