George Giannakopoulos

Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis et al.

Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG particle interactions, i.e. develop CG force fields. Graph representations of molecules and supervised training of a graph convolutional neural network architecture are used to learn the potential of mean force through a force matching scheme. In this work, the force acting on each CG particle is correlated to a learned representation of its local environment that goes under the name of SchNet, constructed via continuous filter convolutions. We explore the application of SchNet models to obtain a CG potential for liquid benzene, investigating the effect of model architecture and hyperparameters on the thermodynamic, dynamical, and structural properties of the simulated CG systems, reporting and discussing challenges encountered and future directions envisioned.

Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos et al.

Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system resolutions and provides the backbone for the development of robust multiscale simulations and analyses. The CG mapping process is typically system- and application-specific, and it relies on chemical intuition. In this work, we explored the application of a Machine Learning strategy, based on Variational Autoencoders, for the development of suitable mapping schemes from the atomistic to the coarse-grained space of molecules with increasing chemical complexity. An extensive evaluation of the effect of the model hyperparameters on the training process and on the final output was performed, and an existing method was extended with the definition of different loss functions and the implementation of a selection criterion that ensures physical consistency of the output. The relationship between the input feature choice and the reconstruction accuracy was analyzed, supporting the need to introduce rotational invariance into the system. Strengths and limitations of the approach, both in the mapping and in the backmapping steps, are highlighted and critically discussed.

Andreas Kontogiannis, Dimitrios Kelesis, Vasilis Pollatos et al.

A focused crawler aims at discovering as many web pages and web sites relevant to a target topic as possible, while avoiding irrelevant ones. Reinforcement Learning (RL) has been a promising direction for optimizing focused crawling, because RL can naturally optimize the long-term profit of discovering relevant web locations within the context of a reward. In this paper, we propose TRES, a novel RL-empowered framework for focused crawling that aims at maximizing both the number of relevant web pages (aka \textit{harvest rate}) and the number of relevant web sites (\textit{domains}). We model the focused crawling problem as a novel Markov Decision Process (MDP), which the RL agent aims to solve by determining an optimal crawling strategy. To overcome the computational infeasibility of exhaustively searching for the best action at each time step, we propose Tree-Frontier, a provably efficient tree-based sampling algorithm that adaptively discretizes the large state and action spaces and evaluates only a few representative actions. Experimentally, utilizing online real-world data, we show that TRES significantly outperforms and Pareto-dominates state-of-the-art methods in terms of harvest rate and the number of retrieved relevant domains, while it provably reduces by orders of magnitude the number of URLs needed to be evaluated at each crawling step.

Chrysoula Themeli, George Giannakopoulos, Nikiforos Pittaras

The pervasiveness of the Internet and social media have enabled the rapid and anonymous spread of Hate Speech content on microblogging platforms such as Twitter. Current EU and US legislation against hateful language, in conjunction with the large amount of data produced in these platforms has led to automatic tools being a necessary component of the Hate Speech detection task and pipeline. In this study, we examine the performance of several, diverse text representation techniques paired with multiple classification algorithms, on the automatic Hate Speech detection and abusive language discrimination task. We perform an experimental evaluation on binary and multiclass datasets, paired with significance testing. Our results show that simple hate-keyword frequency features (BoW) work best, followed by pre-trained word embeddings (GLoVe) as well as N-gram graphs (NGGs): a graph-based representation which proved to produce efficient, very low-dimensional but rich features for this task. A combination of these representations paired with Logistic Regression or 3-layer neural network classifiers achieved the best detection performance, in terms of micro and macro F-measure.

Efi Karra Taniskidou, George Papadakis, George Giannakopoulos et al.

Microblogging platforms constitute a popular means of real-time communication and information sharing. They involve such a large volume of user-generated content that their users suffer from an information deluge. To address it, numerous recommendation methods have been proposed to organize the posts a user receives according to her interests. The content-based methods typically build a text-based model for every individual user to capture her tastes and then rank the posts in her timeline according to their similarity with that model. Even though content-based methods have attracted lots of interest in the data management community, there is no comprehensive evaluation of the main factors that affect their performance. These are: (i) the representation model that converts an unstructured text into a structured representation that elucidates its characteristics, (ii) the source of the microblog posts that compose the user models, and (iii) the type of user's posting activity. To cover this gap, we systematically examine the performance of 9 state-of-the-art representation models in combination with 13 representation sources and 3 user types over a large, real dataset from Twitter comprising 60 users. We also consider a wide range of 223 plausible configurations for the representation models in order to assess their robustness with respect to their internal parameters. To facilitate the interpretation of our experimental results, we introduce a novel taxonomy of representation models. Our analysis provides novel insights into the performance and functionality of the main factors determining the performance of content-based recommendation in microblogs.