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Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the structure of the drug, resulting in a loss of information. Graph neural networks have seen great success in recent years, thanks to their ability of exploiting the information conveyed by the graph structure and labels. These models have been used in a wide variety of biological applications, among which the prediction of drug side-effects on a large knowledge graph. Exploiting the molecular graph encoding the structure of the drug represents a novel approach, in which the problem is formulated as a multi-class multi-label graph-focused classification. We developed a methodology to carry out this task, using recurrent Graph Neural Networks, and building a dataset from freely accessible and well established data sources. The results show that our method has an improved classification capability, under many parameters and metrics, with respect to previously available predictors., Comment: 16 pages, 2 figures, under review

The use of Deep Learning and Computer Vision in the Cultural Heritage domain is becoming highly relevant in the last few years with lots of applications about audio smart guides, interactive museums and augmented reality. All these technologies require lots of data to work effectively and be useful for the user. In the context of artworks, such data is annotated by experts in an expensive and time consuming process. In particular, for each artwork, an image of the artwork and a description sheet have to be collected in order to perform common tasks like Visual Question Answering. In this paper we propose a method for Visual Question Answering that allows to generate at runtime a description sheet that can be used for answering both visual and contextual questions about the artwork, avoiding completely the image and the annotation process. For this purpose, we investigate on the use of GPT-3 for generating descriptions for artworks analyzing the quality of generated descriptions through captioning metrics. Finally we evaluate the performance for Visual Question Answering and captioning tasks.

Drug Side-Effects (DSEs) have a high impact on public health, care system costs, and drug discovery processes. Predicting the probability of side-effects, before their occurrence, is fundamental to reduce this impact, in particular on drug discovery. Candidate molecules could be screened before undergoing clinical trials, reducing the costs in time, money, and health of the participants. Drug side-effects are triggered by complex biological processes involving many different entities, from drug structures to protein-protein interactions. To predict their occurrence, it is necessary to integrate data from heterogeneous sources. In this work, such heterogeneous data is integrated into a graph dataset, expressively representing the relational information between different entities, such as drug molecules and genes. The relational nature of the dataset represents an important novelty for drug side-effect predictors. Graph Neural Networks (GNNs) are exploited to predict DSEs on our dataset with very promising results. GNNs are deep learning models that can process graph-structured data, with minimal information loss, and have been applied on a wide variety of biological tasks. Our experimental results confirm the advantage of using relationships between data entities, suggesting interesting future developments in this scope. The experimentation also shows the importance of specific subsets of data in determining associations between drugs and side-effects., Comment: 19 pages, 3 figures

In this paper we study a mean-field games system with Dirichlet boundary conditions in a closed domain and in a mean-field of control setting, that is in which the dynamics of each agent is affected not only by the average position of the rest of the agents but also by their average optimal choice. This setting allows the modeling of more realistic real-life scenarios in which agents not only will leave the domain at a certain point in time (like during the evacuation of pedestrians or in debt refinancing dynamics) but also act competitively to anticipate the strategies of the other agents. We shall establish the existence of Nash Equilibria for such class of mean-field of controls systems under certain regularity assumptions on the dynamics and the Lagrangian cost. Much of the paper is devoted to establishing several a priori estimates which are needed to circumvent the fact that the mass is not conserved (as we are in a Dirichlet boundary condition setting). In the conclusive sections, we provide examples of systems falling into our framework as well as numerical implementations.

In this paper we propose a novel data augmentation approach for visual content domains that have scarce training datasets, compositing synthetic 3D objects within real scenes. We show the performance of the proposed system in the context of object detection in thermal videos, a domain where 1) training datasets are very limited compared to visible spectrum datasets and 2) creating full realistic synthetic scenes is extremely cumbersome and expensive due to the difficulty in modeling the thermal properties of the materials of the scene. We compare different augmentation strategies, including state of the art approaches obtained through RL techniques, the injection of simulated data and the employment of a generative model, and study how to best combine our proposed augmentation with these other techniques.Experimental results demonstrate the effectiveness of our approach, and our single-modality detector achieves state-of-the-art results on the FLIR ADAS dataset.

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine learning methods are ideal for the design of large amounts of potential new candidate molecules, which are naturally represented as graphs. Graph generation is being revolutionized by deep learning methods, and molecular generation is one of its most promising applications. In this paper, we introduce a sequential molecular graph generator based on a set of graph neural network modules, which we call MG^2N^2. At each step, a node or a group of nodes is added to the graph, along with its connections. The modular architecture simplifies the training procedure, also allowing an independent retraining of a single module. Sequentiality and modularity make the generation process interpretable. The use of graph neural networks maximizes the information in input at each generative step, which consists of the subgraph produced during the previous steps. Experiments of unconditional generation on the QM9 and Zinc datasets show that our model is capable of generalizing molecular patterns seen during the training phase, without overfitting. The results indicate that our method is competitive, and outperforms challenging baselines for unconditional generation., Comment: 20 pages, 4 figures (2 figures are composed of double images, for a total of 6 images)

Technology and the fruition of cultural heritage are becoming increasingly more entwined, especially with the advent of smart audio guides, virtual and augmented reality, and interactive installations. Machine learning and computer vision are important components of this ongoing integration, enabling new interaction modalities between user and museum. Nonetheless, the most frequent way of interacting with paintings and statues still remains taking pictures. Yet images alone can only convey the aesthetics of the artwork, lacking is information which is often required to fully understand and appreciate it. Usually this additional knowledge comes both from the artwork itself (and therefore the image depicting it) and from an external source of knowledge, such as an information sheet. While the former can be inferred by computer vision algorithms, the latter needs more structured data to pair visual content with relevant information. Regardless of its source, this information still must be be effectively transmitted to the user. A popular emerging trend in computer vision is Visual Question Answering (VQA), in which users can interact with a neural network by posing questions in natural language and receiving answers about the visual content. We believe that this will be the evolution of smart audio guides for museum visits and simple image browsing on personal smartphones. This will turn the classic audio guide into a smart personal instructor with which the visitor can interact by asking for explanations focused on specific interests. The advantages are twofold: on the one hand the cognitive burden of the visitor will decrease, limiting the flow of information to what the user actually wants to hear; and on the other hand it proposes the most natural way of interacting with a guide, favoring engagement., Comment: accepted at FlorenceHeritech 2020

We provide a mean-field description for a leader-follower dynamics with mass transfer among the two populations. This model allows the transition from followers to leaders and vice versa, with scalar-valued transition rates depending nonlinearly on the global state of the system at each time. We first prove the existence and uniqueness of solutions for the leader-follower dynamics, under suitable assumptions. We then establish, for an appropriate choice of the initial datum, the equivalence of the system with a PDE-ODE system, that consists of a continuity equation over the state space and an ODE for the transition from leader to follower or vice versa. We further introduce a stochastic process approximating the PDE, together with a jump process that models the switch between the two populations. Using a propagation of chaos argument, we show that the particle system generated by these two processes converges in probability to a solution of the PDE-ODE system. Finally, several numerical simulations of social interactions dynamics modeled by our system are discussed.

We study the numerical realisation of optimal consensus control laws for agent-based models. For a nonlinear multi-agent system of Cucker-Smale type, consensus control is cast as a dynamic optimisation problem for which we derive first-order necessary optimality conditions. In the case of a smooth penalization fo the control energy, the optimality system is numerically approximated via a gradient-descent method. For sparsity promoting, non-smooth $\ell_1$-norm control penalizations, the optimal controllers are realised by means of heuristic methods. For an increasing number of agents, we discuss the approximation of the consensus control problem by following a mean-field modelling approach.