Roadmap on Machine learning in electronic structure

AbstractIn recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century

Meta-Learning for Symbolic Hyperparameter Defaults

Hyperparameter optimization in machine learning (ML) deals with the problem of empirically learning an optimal algorithm configuration from data, usually formulated as a black-box optimization problem. In this work, we propose a zero-shot method to meta-learn symbolic default hyperparameter configurations that are expressed in terms of the properties of the dataset. This enables a much faster, but still data-dependent, configuration of the ML algorithm, compared to standard hyperparameter optimization approaches. In the past, symbolic and static default values have usually been obtained as hand-crafted heuristics. We propose an approach of learning such symbolic configurations as formulas of dataset properties from a large set of prior evaluations on multiple datasets by optimizing over a grammar of expressions using an evolutionary algorithm. We evaluate our method on surrogate empirical performance models as well as on real data across 6 ML algorithms on more than 100 datasets and demonstrate that our method indeed finds viable symbolic defaults.Comment: Pieter Gijsbers and Florian Pfisterer contributed equally to the paper. V1: Two page GECCO poster paper accepted at GECCO 2021. V2: The original full length paper (8 pages) with appendi

GPTIPS 2: an open-source software platform for symbolic data mining

GPTIPS is a free, open source MATLAB based software platform for symbolic data mining (SDM). It uses a multigene variant of the biologically inspired machine learning method of genetic programming (MGGP) as the engine that drives the automatic model discovery process. Symbolic data mining is the process of extracting hidden, meaningful relationships from data in the form of symbolic equations. In contrast to other data-mining methods, the structural transparency of the generated predictive equations can give new insights into the physical systems or processes that generated the data. Furthermore, this transparency makes the models very easy to deploy outside of MATLAB. The rationale behind GPTIPS is to reduce the technical barriers to using, understanding, visualising and deploying GP based symbolic models of data, whilst at the same time remaining highly customisable and delivering robust numerical performance for power users. In this chapter, notable new features of the latest version of the software are discussed with these aims in mind. Additionally, a simplified variant of the MGGP high level gene crossover mechanism is proposed. It is demonstrated that the new functionality of GPTIPS 2 (a) facilitates the discovery of compact symbolic relationships from data using multiple approaches, e.g. using novel gene-centric visualisation analysis to mitigate horizontal bloat and reduce complexity in multigene symbolic regression models (b) provides numerous methods for visualising the properties of symbolic models (c) emphasises the generation of graphically navigable libraries of models that are optimal in terms of the Pareto trade off surface of model performance and complexity and (d) expedites real world applications by the simple, rapid and robust deployment of symbolic models outside the software environment they were developed in.Comment: 26 pages, accepted for publication in the Springer Handbook of Genetic Programming Applications (2015, in press

Explainable Deep Learning

Il grande successo che il Deep Learning ha ottenuto in ambiti strategici per la nostra società quali l'industria, la difesa, la medicina etc., ha portanto sempre più realtà a investire ed esplorare l'utilizzo di questa tecnologia. Ormai si possono trovare algoritmi di Machine Learning e Deep Learning quasi in ogni ambito della nostra vita. Dai telefoni, agli elettrodomestici intelligenti fino ai veicoli che guidiamo. Quindi si può dire che questa tecnologia pervarsiva è ormai a contatto con le nostre vite e quindi dobbiamo confrontarci con essa. Da questo nasce l’eXplainable Artificial Intelligence o XAI, uno degli ambiti di ricerca che vanno per la maggiore al giorno d'oggi in ambito di Deep Learning e di Intelligenza Artificiale. Il concetto alla base di questo filone di ricerca è quello di rendere e/o progettare i nuovi algoritmi di Deep Learning in modo che siano affidabili, interpretabili e comprensibili all'uomo. Questa necessità è dovuta proprio al fatto che le reti neurali, modello matematico che sta alla base del Deep Learning, agiscono come una scatola nera, rendendo incomprensibile all'uomo il ragionamento interno che compiono per giungere ad una decisione. Dato che stiamo delegando a questi modelli matematici decisioni sempre più importanti, integrandole nei processi più delicati della nostra società quali, ad esempio, la diagnosi medica, la guida autonoma o i processi di legge, è molto importante riuscire a comprendere le motivazioni che portano questi modelli a produrre determinati risultati. Il lavoro presentato in questa tesi consiste proprio nello studio e nella sperimentazione di algoritmi di Deep Learning integrati con tecniche di Intelligenza Artificiale simbolica. Questa integrazione ha un duplice scopo: rendere i modelli più potenti, consentendogli di compiere ragionamenti o vincolandone il comportamento in situazioni complesse, e renderli interpretabili. La tesi affronta due macro argomenti: le spiegazioni ottenute grazie all'integrazione neuro-simbolica e lo sfruttamento delle spiegazione per rendere gli algoritmi di Deep Learning più capaci o intelligenti. Il primo macro argomento si concentra maggiormente sui lavori svolti nello sperimentare l'integrazione di algoritmi simbolici con le reti neurali. Un approccio è stato quelli di creare un sistema per guidare gli addestramenti delle reti stesse in modo da trovare la migliore combinazione di iper-parametri per automatizzare la progettazione stessa di queste reti. Questo è fatto tramite l'integrazione di reti neurali con la Programmazione Logica Probabilistica (PLP) che consente di sfruttare delle regole probabilistiche indotte dal comportamento delle reti durante la fase di addestramento o ereditate dall'esperienza maturata dagli esperti del settore. Queste regole si innescano allo scatenarsi di un problema che il sistema rileva durate l'addestramento della rete. Questo ci consente di ottenere una spiegazione di cosa è stato fatto per migliorare l'addestramento una volta identificato un determinato problema. Un secondo approccio è stato quello di far cooperare sistemi logico-probabilistici con reti neurali per la diagnosi medica da fonti di dati eterogenee. La seconda tematica affrontata in questa tesi tratta lo sfruttamento delle spiegazioni che possiamo ottenere dalle rete neurali. In particolare, queste spiegazioni sono usate per creare moduli di attenzione che aiutano a vincolare o a guidare le reti neurali portandone ad avere prestazioni migliorate. Tutti i lavori sviluppati durante il dottorato e descritti in questa tesi hanno portato alle pubblicazioni elencate nel Capitolo 14.2.The great success that Machine and Deep Learning has achieved in areas that are strategic for our society such as industry, defence, medicine, etc., has led more and more realities to invest and explore the use of this technology. Machine Learning and Deep Learning algorithms and learned models can now be found in almost every area of our lives. From phones to smart home appliances, to the cars we drive. So it can be said that this pervasive technology is now in touch with our lives, and therefore we have to deal with it. This is why eXplainable Artificial Intelligence or XAI was born, one of the research trends that are currently in vogue in the field of Deep Learning and Artificial Intelligence. The idea behind this line of research is to make and/or design the new Deep Learning algorithms so that they are interpretable and comprehensible to humans. This necessity is due precisely to the fact that neural networks, the mathematical model underlying Deep Learning, act like a black box, making the internal reasoning they carry out to reach a decision incomprehensible and untrustable to humans. As we are delegating more and more important decisions to these mathematical models, it is very important to be able to understand the motivations that lead these models to make certain decisions. This is because we have integrated them into the most delicate processes of our society, such as medical diagnosis, autonomous driving or legal processes. The work presented in this thesis consists in studying and testing Deep Learning algorithms integrated with symbolic Artificial Intelligence techniques. This integration has a twofold purpose: to make the models more powerful, enabling them to carry out reasoning or constraining their behaviour in complex situations, and to make them interpretable. The thesis focuses on two macro topics: the explanations obtained through neuro-symbolic integration and the exploitation of explanations to make the Deep Learning algorithms more capable or intelligent. The neuro-symbolic integration was addressed twice, by experimenting with the integration of symbolic algorithms with neural networks. A first approach was to create a system to guide the training of the networks themselves in order to find the best combination of hyper-parameters to automate the design of these networks. This is done by integrating neural networks with Probabilistic Logic Programming (PLP). This integration makes it possible to exploit probabilistic rules tuned by the behaviour of the networks during the training phase or inherited from the experience of experts in the field. These rules are triggered when a problem occurs during network training. This generates an explanation of what was done to improve the training once a particular issue was identified. A second approach was to make probabilistic logic systems cooperate with neural networks for medical diagnosis on heterogeneous data sources. The second topic addressed in this thesis concerns the exploitation of explanations. In particular, the explanations one can obtain from neural networks are used in order to create attention modules that help in constraining and improving the performance of neural networks. All works developed during the PhD and described in this thesis have led to the publications listed in Chapter 14.2

Third Conference on Artificial Intelligence for Space Applications, part 2

Topics relative to the application of artificial intelligence to space operations are discussed. New technologies for space station automation, design data capture, computer vision, neural nets, automatic programming, and real time applications are discussed

CBR and MBR techniques: review for an application in the emergencies domain

The purpose of this document is to provide an in-depth analysis of current reasoning engine practice and the integration strategies of Case Based Reasoning and Model Based Reasoning that will be used in the design and development of the RIMSAT system. RIMSAT (Remote Intelligent Management Support and Training) is a European Commission funded project designed to: a.. Provide an innovative, 'intelligent', knowledge based solution aimed at improving the quality of critical decisions b.. Enhance the competencies and responsiveness of individuals and organisations involved in highly complex, safety critical incidents - irrespective of their location. In other words, RIMSAT aims to design and implement a decision support system that using Case Base Reasoning as well as Model Base Reasoning technology is applied in the management of emergency situations. This document is part of a deliverable for RIMSAT project, and although it has been done in close contact with the requirements of the project, it provides an overview wide enough for providing a state of the art in integration strategies between CBR and MBR technologies.Postprint (published version

CHORUS Deliverable 2.2: Second report - identification of multi-disciplinary key issues for gap analysis toward EU multimedia search engines roadmap

After addressing the state-of-the-art during the first year of Chorus and establishing the existing landscape in multimedia search engines, we have identified and analyzed gaps within European research effort during our second year. In this period we focused on three directions, notably technological issues, user-centred issues and use-cases and socio- economic and legal aspects. These were assessed by two central studies: firstly, a concerted vision of functional breakdown of generic multimedia search engine, and secondly, a representative use-cases descriptions with the related discussion on requirement for technological challenges. Both studies have been carried out in cooperation and consultation with the community at large through EC concertation meetings (multimedia search engines cluster), several meetings with our Think-Tank, presentations in international conferences, and surveys addressed to EU projects coordinators as well as National initiatives coordinators. Based on the obtained feedback we identified two types of gaps, namely core technological gaps that involve research challenges, and “enablers”, which are not necessarily technical research challenges, but have impact on innovation progress. New socio-economic trends are presented as well as emerging legal challenges