A Map of the Inorganic Ternary Metal Nitrides

Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map clusters the ternary nitrides into chemical families with distinct stability and metastability, and highlights hundreds of promising new ternary nitride spaces for experimental investigation--from which we experimentally realized 7 new Zn- and Mg-based ternary nitrides. By extracting the mixed metallicity, ionicity, and covalency of solid-state bonding from the DFT-computed electron density, we reveal the complex interplay between chemistry, composition, and electronic structure in governing large-scale stability trends in ternary nitride materials

Machine Learning and Integrative Analysis of Biomedical Big Data.

Recent developments in high-throughput technologies have accelerated the accumulation of massive amounts of omics data from multiple sources: genome, epigenome, transcriptome, proteome, metabolome, etc. Traditionally, data from each source (e.g., genome) is analyzed in isolation using statistical and machine learning (ML) methods. Integrative analysis of multi-omics and clinical data is key to new biomedical discoveries and advancements in precision medicine. However, data integration poses new computational challenges as well as exacerbates the ones associated with single-omics studies. Specialized computational approaches are required to effectively and efficiently perform integrative analysis of biomedical data acquired from diverse modalities. In this review, we discuss state-of-the-art ML-based approaches for tackling five specific computational challenges associated with integrative analysis: curse of dimensionality, data heterogeneity, missing data, class imbalance and scalability issues

Virtual Astronomy, Information Technology, and the New Scientific Methodology

All sciences, including astronomy, are now entering the era of information abundance. The exponentially increasing volume and complexity of modern data sets promises to transform the scientific practice, but also poses a number of common technological challenges. The Virtual Observatory concept is the astronomical community's response to these challenges: it aims to harness the progress in information technology in the service of astronomy, and at the same time provide a valuable testbed for information technology and applied computer science. Challenges broadly fall into two categories: data handling (or "data farming"), including issues such as archives, intelligent storage, databases, interoperability, fast networks, etc., and data mining, data understanding, and knowledge discovery, which include issues such as automated clustering and classification, multivariate correlation searches, pattern recognition, visualization in highly hyperdimensional parameter spaces, etc., as well as various applications of machine learning in these contexts. Such techniques are forming a methodological foundation for science with massive and complex data sets in general, and are likely to have a much broather impact on the modern society, commerce, information economy, security, etc. There is a powerful emerging synergy between the computationally enabled science and the science-driven computing, which will drive the progress in science, scholarship, and many other venues in the 21st century

Doctor of Philosophy

dissertationRecent advancements in mobile devices - such as Global Positioning System (GPS), cellular phones, car navigation system, and radio-frequency identification (RFID) - have greatly influenced the nature and volume of data about individual-based movement in space and time. Due to the prevalence of mobile devices, vast amounts of mobile objects data are being produced and stored in databases, overwhelming the capacity of traditional spatial analytical methods. There is a growing need for discovering unexpected patterns, trends, and relationships that are hidden in the massive mobile objects data. Geographic visualization (GVis) and knowledge discovery in databases (KDD) are two major research fields that are associated with knowledge discovery and construction. Their major research challenges are the integration of GVis and KDD, enhancing the ability to handle large volume mobile objects data, and high interactivity between the computer and users of GVis and KDD tools. This dissertation proposes a visualization toolkit to enable highly interactive visual data exploration for mobile objects datasets. Vector algebraic representation and online analytical processing (OLAP) are utilized for managing and querying the mobile object data to accomplish high interactivity of the visualization tool. In addition, reconstructing trajectories at user-defined levels of temporal granularity with time aggregation methods allows exploration of the individual objects at different levels of movement generality. At a given level of generality, individual paths can be combined into synthetic summary paths based on three similarity measures, namely, locational similarity, directional similarity, and geometric similarity functions. A visualization toolkit based on the space-time cube concept exploits these functionalities to create a user-interactive environment for exploring mobile objects data. Furthermore, the characteristics of visualized trajectories are exported to be utilized for data mining, which leads to the integration of GVis and KDD. Case studies using three movement datasets (personal travel data survey in Lexington, Kentucky, wild chicken movement data in Thailand, and self-tracking data in Utah) demonstrate the potential of the system to extract meaningful patterns from the otherwise difficult to comprehend collections of space-time trajectories