Data-driven and data-oriented methods for materials science and technologies

The discovery of new materials and their functions has always been a fundamental component of technological progress. Nowadays, the quest for new materials is stronger than ever: sustainability, medicine, robotics and electronics are all key assets which depend on the ability to create specifically tailored materials. However, designing materials with desired properties is a difficult task, and the complexity of the discipline makes it difficult to identify general criteria. While scientists developed a set of best practices (often based on experience and expertise), this is still a trial-and-error process. This becomes even more complex when dealing with advanced functional materials. Their properties depend on structural and morphological features, which in turn depend on fabrication procedures and environment, and subtle alterations leads to dramatically different results. Because of this, materials modeling and design is one of the most prolific research fields. Many techniques and instruments are continuously developed to enable new possibilities, both in the experimental and computational realms. Scientists strive to enforce cutting-edge technologies in order to make progress. However, the field is strongly affected by unorganized file management, proliferation of custom data formats and storage procedures, both in experimental and computational research. Results are difficult to find, interpret and re-use, and a huge amount of time is spent interpreting and re-organizing data. This also strongly limit the application of data-driven and machine learning techniques. This work introduces possible solutions to the problems described above. Specifically, it talks about developing features for specific classes of advanced materials and use them to train machine learning models and accelerate computational predictions for molecular compounds; developing method for organizing non homogeneous materials data; automate the process of using devices simulations to train machine learning models; dealing with scattered experimental data and use them to discover new patterns.

Big Code Applications and Approaches

The availability of a huge amount of source code from code archives and open-source projects opens up the possibility to merge machine learning, programming languages, and software engineering research fields. This area is often referred to as Big Code where programming languages are treated instead of natural languages while different features and patterns of code can be exploited to perform many useful tasks and build supportive tools. Among all the possible applications which can be developed within the area of Big Code, the work presented in this research thesis mainly focuses on two particular tasks: the Programming Language Identification (PLI) and the Software Defect Prediction (SDP) for source codes. Programming language identification is commonly needed in program comprehension and it is usually performed directly by developers. However, when it comes at big scales, such as in widely used archives (GitHub, Software Heritage), automation of this task is desirable. To accomplish this aim, the problem is analyzed from different points of view (text and image-based learning approaches) and different models are created paying particular attention to their scalability. Software defect prediction is a fundamental step in software development for improving quality and assuring the reliability of software products. In the past, defects were searched by manual inspection or using automatic static and dynamic analyzers. Now, the automation of this task can be tackled using learning approaches that can speed up and improve related procedures. Here, two models have been built and analyzed to detect some of the commonest bugs and errors at different code granularity levels (file and method levels). Exploited data and models’ architectures are analyzed and described in detail. Quantitative and qualitative results are reported for both PLI and SDP tasks while differences and similarities concerning other related works are discussed.

Security enhancements and flaws of emerging communication technologies

The multi-faced evolution of network technologies ranges from big data centers to specialized network infrastructures and protocols for mission-critical operations. For instance, technologies such as Software Defined Networking (SDN) revolutionized the world of static configuration of the network - i.e., by removing the distributed and proprietary configuration of the switched networks - centralizing the control plane. While this disruptive approach is interesting from different points of view, it can introduce new unforeseen vulnerabilities classes. One topic of particular interest in the last years is industrial network security, an interest which started to rise in 2016 with the introduction of the Industry 4.0 (I4.0) movement. Networks that were basically isolated by design are now connected to the internet to collect, archive, and analyze data. While this approach got a lot of momentum due to the predictive maintenance capabilities, these network technologies can be exploited in various ways from a cybersecurity perspective. Some of these technologies lack security measures and can introduce new families of vulnerabilities. On the other side, these networks can be used to enable accurate monitoring, formal verification, or defenses that were not practical before. This thesis explores these two fields: by introducing monitoring, protections, and detection mechanisms where the new network technologies make it feasible; and by demonstrating attacks on practical scenarios related to emerging network infrastructures not protected sufficiently. The goal of this thesis is to highlight this lack of protection in terms of attacks on and possible defenses enabled by emerging technologies. We will pursue this goal by analyzing the aforementioned technologies and by presenting three years of contribution to this field. In conclusion, we will recapitulate the research questions and give answers to them.

Methods for integrating machine learning and constrained optimization

In the framework of industrial problems, the application of Constrained Optimization is known to have overall very good modeling capability and performance and stands as one of the most powerful, explored, and exploited tool to address prescriptive tasks. The number of applications is huge, ranging from logistics to transportation, packing, production, telecommunication, scheduling, and much more. The main reason behind this success is to be found in the remarkable effort put in the last decades by the OR community to develop realistic models and devise exact or approximate methods to solve the largest variety of constrained or combinatorial optimization problems, together with the spread of computational power and easily accessible OR software and resources. On the other hand, the technological advancements lead to a data wealth never seen before and increasingly push towards methods able to extract useful knowledge from them; among the data-driven methods, Machine Learning techniques appear to be one of the most promising, thanks to its successes in domains like Image Recognition, Natural Language Processes and playing games, but also the amount of research involved. The purpose of the present research is to study how Machine Learning and Constrained Optimization can be used together to achieve systems able to leverage the strengths of both methods: this would open the way to exploiting decades of research on resolution techniques for COPs and constructing models able to adapt and learn from available data. In the first part of this work, we survey the existing techniques and classify them according to the type, method, or scope of the integration; subsequently, we introduce a novel and general algorithm devised to inject knowledge into learning models through constraints, Moving Target. In the last part of the thesis, two applications stemming from real-world projects and done in collaboration with Optit will be presented.

Supporting requirement elicitation and ontology testing in knowledge graph engineering

Knowledge graphs and ontologies are closely related concepts in the field of knowledge representation. In recent years, knowledge graphs have gained increasing popularity and are serving as essential components in many knowledge engineering projects that view them as crucial to their success. The conceptual foundation of the knowledge graph is provided by ontologies. Ontology modeling is an iterative engineering process that consists of steps such as the elicitation and formalization of requirements, the development, testing, refactoring, and release of the ontology. The testing of the ontology is a crucial and occasionally overlooked step of the process due to the lack of integrated tools to support it. As a result of this gap in the state-of-the-art, the testing of the ontology is completed manually, which requires a considerable amount of time and effort from the ontology engineers. The lack of tool support is noticed in the requirement elicitation process as well. In this aspect, the rise in the adoption and accessibility of knowledge graphs allows for the development and use of automated tools to assist with the elicitation of requirements from such a complementary source of data. Therefore, this doctoral research is focused on developing methods and tools that support the requirement elicitation and testing steps of an ontology engineering process. To support the testing of the ontology, we have developed XDTesting, a web application that is integrated with the GitHub platform that serves as an ontology testing manager. Concurrently, to support the elicitation and documentation of competency questions, we have defined and implemented RevOnt, a method to extract competency questions from knowledge graphs. Both methods are evaluated through their implementation and the results are promising.