Alessandro Sperduti

Samuel Cognolato, Alessandro Sperduti, Luciano Serafini

The Deep Graph Generation's panorama spans two extremes: one-shot and sequential models. The former generates nodes and edges jointly, while the latter samples them autoregressively. Each method performs better in different graph domains depending on size and topology, but neither is applicable to all graph categories. For instance, one-shot methods struggle with generating large graphs, while sequential methods underperform on smaller graphs. A possible way to overcome these limitations is to flexibly combine the two methods in a unique system. In this work, we propose the FLAGG (Flexible Autoregressive Graph Generation) framework, which sequentially generates portions of graphs with one-shot models. FLAGG can apply any one-shot model to make it autoregressive, allowing flexibility in choosing the sequential policy. This policy is specified through a stochastic node removal process, which an Insertion Model learns to reverse. We evaluate FLAGG with the DiGress one-shot model on several data sets of different graph sizes and domains. We show that the approach outperforms both one-shot and autoregressive baselines in terms of sampling quality.

Samuel Cognolato, Alessandro Sperduti, Luciano Serafini

Graph generative models can be classified into two prominent families: one-shot models, which generate a graph in one go, and sequential models, which generate a graph by successive additions of nodes and edges. Ideally, between these two extreme models lies a continuous range of models that adopt different levels of sequentiality. This paper proposes a graph generative model, called Insert-Fill-Halt (IFH), that supports the specification of a sequentiality degree. IFH is based upon the theory of Denoising Diffusion Probabilistic Models (DDPM), designing a node removal process that gradually destroys a graph. An insertion process learns to reverse this removal process by inserting arcs and nodes according to the specified sequentiality degree. We evaluate the performance of IFH in terms of quality, run time, and memory, depending on different sequentiality degrees. We also show that using DiGress, a diffusion-based one-shot model, as a generative step in IFH leads to improvement to the model itself, and is competitive with the current state-of-the-art.

Flavio Petruzzellis, Alberto Testolin, Alessandro Sperduti

Solving symbolic reasoning problems that require compositionality and systematicity is considered one of the key ingredients of human intelligence. However, symbolic reasoning is still a great challenge for deep learning models, which often cannot generalize the reasoning pattern to out-of-distribution test cases. In this work, we propose a hybrid system capable of solving arithmetic problems that require compositional and systematic reasoning over sequences of symbols. The model acquires such a skill by learning appropriate substitution rules, which are applied iteratively to the input string until the expression is completely resolved. We show that the proposed system can accurately solve nested arithmetical expressions even when trained only on a subset including the simplest cases, significantly outperforming both a sequence-to-sequence model trained end-to-end and a state-of-the-art large language model.

Flavio Petruzzellis, Alberto Testolin, Alessandro Sperduti

Large Language Models (LLMs) achieve impressive performance in a wide range of tasks, even if they are often trained with the only objective of chatting fluently with users. Among other skills, LLMs show emergent abilities in mathematical reasoning benchmarks, which can be elicited with appropriate prompting methods. In this work, we systematically investigate the capabilities and limitations of popular open-source LLMs on different symbolic reasoning tasks. We evaluate three models of the Llama 2 family on two datasets that require solving mathematical formulas of varying degrees of difficulty. We test a generalist LLM (Llama 2 Chat) as well as two fine-tuned versions of Llama 2 (MAmmoTH and MetaMath) specifically designed to tackle mathematical problems. We observe that both increasing the scale of the model and fine-tuning it on relevant tasks lead to significant performance gains. Furthermore, using fine-grained evaluation measures, we find that such performance gains are mostly observed with mathematical formulas of low complexity, which nevertheless often remain challenging even for the largest fine-tuned models.

Riccardo Cappi, Massimiliano Luca, Pietro Fontolan et al.

We present a multi-source traffic dataset derived from Automatic Vehicle Identification (AVI) recordings in Padua, Italy, spanning from February 2026 to April 2026. The dataset combines traffic volume time series, aggregated at 10-minute intervals, with time-varying trajectory-based flow statistics including transition probability matrices, average travel times, and flow residuals. To enrich the traffic measurements with urban contextual information, we integrate Points Of Interests (POIs), demographic data, meteorological variables, and road infrastructure data. All components are accessible through a Python class that loads temporal and contextual data exploiting a spatio-temporal graph representation. Validation analyses confirm that the dataset captures expected traffic patterns, such as morning and evening rush hours, as well as weekdays vs. weekend days traffic routines.

Flavio Petruzzellis, Alberto Testolin, Alessandro Sperduti

Large Language Models (LLMs) have revolutionized the field of Natural Language Processing thanks to their ability to reuse knowledge acquired on massive text corpora on a wide variety of downstream tasks, with minimal (if any) tuning steps. At the same time, it has been repeatedly shown that LLMs lack systematic generalization, which allows to extrapolate the learned statistical regularities outside the training distribution. In this work, we offer a systematic benchmarking of GPT-4, one of the most advanced LLMs available, on three algorithmic tasks characterized by the possibility to control the problem difficulty with two parameters. We compare the performance of GPT-4 with that of its predecessor (GPT-3.5) and with a variant of the Transformer-Encoder architecture recently introduced to solve similar tasks, the Neural Data Router. We find that the deployment of advanced prompting techniques allows GPT-4 to reach superior accuracy on all tasks, demonstrating that state-of-the-art LLMs constitute a very strong baseline also in challenging tasks that require systematic generalization.

Anna Bison, Alessandro Sperduti

We analyze the distinctions between two functionals often used as over-smoothing measures: the Dirichlet energies induced by the unnormalized graph Laplacian and the normalized graph Laplacian. We demonstrate that the latter fails to satisfy the axiomatic definition of a node-similarity measure proposed by Rusch \textit{et al.} By formalizing fundamental spectral properties of these two definitions, we highlight critical distinctions necessary to select the metric that is spectrally compatible with the GNN architecture, thereby resolving ambiguities in monitoring the dynamics.

Maximilian Muschalik, Fabian Fumagalli, Paolo Frazzetto et al.

Albeit the ubiquitous use of Graph Neural Networks (GNNs) in machine learning (ML) prediction tasks involving graph-structured data, their interpretability remains challenging. In explainable artificial intelligence (XAI), the Shapley Value (SV) is the predominant method to quantify contributions of individual features to a ML model's output. Addressing the limitations of SVs in complex prediction models, Shapley Interactions (SIs) extend the SV to groups of features. In this work, we explain single graph predictions of GNNs with SIs that quantify node contributions and interactions among multiple nodes. By exploiting the GNN architecture, we show that the structure of interactions in node embeddings are preserved for graph prediction. As a result, the exponential complexity of SIs depends only on the receptive fields, i.e. the message-passing ranges determined by the connectivity of the graph and the number of convolutional layers. Based on our theoretical results, we introduce GraphSHAP-IQ, an efficient approach to compute any-order SIs exactly. GraphSHAP-IQ is applicable to popular message passing techniques in conjunction with a linear global pooling and output layer. We showcase that GraphSHAP-IQ substantially reduces the exponential complexity of computing exact SIs on multiple benchmark datasets. Beyond exact computation, we evaluate GraphSHAP-IQ's approximation of SIs on popular GNN architectures and compare with existing baselines. Lastly, we visualize SIs of real-world water distribution networks and molecule structures using a SI-Graph.

Flavio Petruzzellis, Alberto Testolin, Alessandro Sperduti

Modern neural network architectures still struggle to learn algorithmic procedures that require to systematically apply compositional rules to solve out-of-distribution problem instances. In this work, we focus on formula simplification problems, a class of synthetic benchmarks used to study the systematic generalization capabilities of neural architectures. We propose a modular architecture designed to learn a general procedure for solving nested mathematical formulas by only relying on a minimal set of training examples. Inspired by rewriting systems, a classic framework in symbolic artificial intelligence, we include in the architecture three specialized and interacting modules: the Selector, trained to identify solvable sub-expressions; the Solver, mapping sub-expressions to their values; and the Combiner, replacing sub-expressions in the original formula with the solution provided by the Solver. We benchmark our system against the Neural Data Router, a recent model specialized for systematic generalization, and a state-of-the-art large language model (GPT-4) probed with advanced prompting strategies. We demonstrate that our approach achieves a higher degree of out-of-distribution generalization compared to these alternative approaches on three different types of formula simplification problems, and we discuss its limitations by analyzing its failures.

Muhammad Uzair Ul Haq, Davide Rigoni, Alessandro Sperduti

In NLP, fine-tuning LLMs is effective for various applications but requires high-quality annotated data. However, manual annotation of data is labor-intensive, time-consuming, and costly. Therefore, LLMs are increasingly used to automate the process, often employing in-context learning (ICL) in which some examples related to the task are given in the prompt for better performance. However, manually selecting context examples can lead to inefficiencies and suboptimal model performance. This paper presents comprehensive experiments comparing several LLMs, considering different embedding models, across various datasets for the Named Entity Recognition (NER) task. The evaluation encompasses models with approximately $7$B and $70$B parameters, including both proprietary and non-proprietary models. Furthermore, leveraging the success of Retrieval-Augmented Generation (RAG), it also considers a method that addresses the limitations of ICL by automatically retrieving contextual examples, thereby enhancing performance. The results highlight the importance of selecting the appropriate LLM and embedding model, understanding the trade-offs between LLM sizes and desired performance, and the necessity to direct research efforts towards more challenging datasets.

Riccardo Cappi, Paolo Frazzetto, Nicolò Navarin et al.

The ``black-box'' nature of deep learning models presents a significant barrier to their adoption for scientific discovery, where interpretability is paramount. This challenge is especially pronounced in discovering the governing equations of dynamical processes on networks or graphs, since even their topological structure further affects the processes' behavior. This paper provides a rigorous, comparative assessment of state-of-the-art symbolic regression techniques for this task. We evaluate established methods, including sparse regression and MLP-based architectures, and introduce a novel adaptation of Kolmogorov-Arnold Networks (KANs) for graphs, designed to exploit their inherent interpretability. Across a suite of synthetic and real-world dynamical systems, our results demonstrate that both MLP and KAN-based architectures can successfully identify the underlying symbolic equations, significantly surpassing existing baselines. Critically, we show that KANs achieve this performance with greater parsimony and transparency, as their learnable activation functions provide a clearer mapping to the true physical dynamics. This study offers a practical guide for researchers, clarifying the trade-offs between model expressivity and interpretability, and establishes the viability of neural-based architectures for robust scientific discovery on complex systems.

Stefano Fioravanti, Matteo Zavatteri, Roberto Confalonieri et al.

LLMs face significant challenges in systematic generalization, particularly when dealing with reasoning tasks requiring compositional rules and handling out-of-distribution examples. To address these challenges, we introduce an in-context learning methodology that improves the generalization capabilities of general purpose LLMs. Our approach employs an iterative example selection strategy, which incrementally constructs a tailored set of few-shot examples optimized to enhance model's performance on a given task. As a proof of concept, we apply this methodology to the resolution of algebraic expressions involving non-standard simplification rules, according to which the priority of addition and multiplication is changed. Our findings indicate that LLMs exhibit limited proficiency in these mathematical tasks. We further demonstrate that LLMs reasoning benefits from our iterative shot selection prompting strategy integrated with explicit reasoning instructions. Crucially, our experiments reveal that some LLMs achieve better generalization performances when prompted with simpler few-shot examples rather than complex ones following the test data distribution.

Flavio Petruzzellis, Alberto Testolin, Alessandro Sperduti

Building neural systems that can learn to execute symbolic algorithms is a challenging open problem in artificial intelligence, especially when aiming for strong generalization and out-of-distribution performance. In this work, we introduce a general framework for learning convergent term rewriting systems using a neuro-symbolic architecture inspired by the rewriting algorithm itself. We present two modular implementations of such architecture: the Neural Rewriting System (NRS) and the Fast Neural Rewriting System (FastNRS). As a result of algorithmic-inspired design and key architectural elements, both models can generalize to out-of-distribution instances, with FastNRS offering significant improvements in terms of memory efficiency, training speed, and inference time. We evaluate both architectures on four tasks involving the simplification of mathematical formulas and further demonstrate their versatility in a multi-domain learning scenario, where a single model is trained to solve multiple types of problems simultaneously. The proposed system significantly outperforms two strong neural baselines: the Neural Data Router, a recent transformer variant specifically designed to solve algorithmic problems, and GPT-4o, one of the most powerful general-purpose large-language models. Moreover, our system matches or outperforms the latest o1-preview model from OpenAI that excels in reasoning benchmarks.

Anna Bison, Alessandro Sperduti

Reservoir computing has been successfully applied to graphs as a preprocessing method to improve the training efficiency of Graph Neural Networks (GNNs). However, a common issue that arises when repeatedly applying layer operators on graphs is over-smoothing, which consists in the convergence of graph signals toward low-frequency components of the graph Laplacian. This work revisits the definition of the reservoir in the Multiresolution Reservoir Graph Neural Network (MRGNN), a spectral reservoir model, and proposes a variant based on a Fairing algorithm originally introduced in the field of surface design in computer graphics. This algorithm provides a pass-band spectral filter that allows smoothing without shrinkage, and it can be adapted to the graph setting through the Laplacian operator. Given its spectral formulation, this method naturally connects to GNN architectures for tasks where smoothing, when properly controlled, can be beneficial,such as graph classification. The core contribution of the paper lies in the theoretical analysis of the algorithm from a random walks perspective. In particular, it shows how tuning the spectral coefficients can be interpreted as modulating the contribution of redundant random walks. Exploratory experiments based on the MRGNN architecture illustrate the potential of this approach and suggest promising directions for future research.

Paolo Frazzetto, Muhammad Uzair Ul Haq, Flavia Fabris et al.

The recruitment process is undergoing a significant transformation with the increasing use of machine learning and natural language processing techniques. While previous studies have focused on automating candidate selection, the role of multiple vacancies in this process remains understudied. This paper addresses this gap by proposing a novel pipeline that leverages Large Language Models and graph similarity measures to suggest ideal candidates for specific job openings. Our approach represents candidate profiles as multimodal embeddings, enabling the capture of nuanced relationships between job requirements and candidate attributes. The proposed approach has significant implications for the recruitment industry, enabling companies to streamline their hiring processes and identify top talent more efficiently. Our work contributes to the growing body of research on the application of machine learning in human resources, highlighting the potential of LLMs and graph-based methods in revolutionizing the recruitment landscape.

Davide Rigoni, Nicolò Navarin, Alessandro Sperduti

Identifying molecules that exhibit some pre-specified properties is a difficult problem to solve. In the last few years, deep generative models have been used for molecule generation. Deep Graph Variational Autoencoders are among the most powerful machine learning tools with which it is possible to address this problem. However, existing methods struggle in capturing the true data distribution and tend to be computationally expensive. In this work, we propose RGCVAE, an efficient and effective Graph Variational Autoencoder based on: (i) an encoding network exploiting a new powerful Relational Graph Isomorphism Network; (ii) a novel probabilistic decoding component. Compared to several state-of-the-art VAE methods on two widely adopted datasets, RGCVAE shows state-of-the-art molecule generation performance while being significantly faster to train.

Davide Rigoni, Luca Parolari, Luciano Serafini et al.

Using only image-sentence pairs, weakly-supervised visual-textual grounding aims to learn region-phrase correspondences of the respective entity mentions. Compared to the supervised approach, learning is more difficult since bounding boxes and textual phrases correspondences are unavailable. In light of this, we propose the Semantic Prior Refinement Model (SPRM), whose predictions are obtained by combining the output of two main modules. The first untrained module aims to return a rough alignment between textual phrases and bounding boxes. The second trained module is composed of two sub-components that refine the rough alignment to improve the accuracy of the final phrase-bounding box alignments. The model is trained to maximize the multimodal similarity between an image and a sentence, while minimizing the multimodal similarity of the same sentence and a new unrelated image, carefully selected to help the most during training. Our approach shows state-of-the-art results on two popular datasets, Flickr30k Entities and ReferIt, shining especially on ReferIt with a 9.6% absolute improvement. Moreover, thanks to the untrained component, it reaches competitive performances just using a small fraction of training examples.

Davide Rigoni, Luciano Serafini, Alessandro Sperduti

Given a textual phrase and an image, the visual grounding problem is the task of locating the content of the image referenced by the sentence. It is a challenging task that has several real-world applications in human-computer interaction, image-text reference resolution, and video-text reference resolution. In the last years, several works have addressed this problem by proposing more and more large and complex models that try to capture visual-textual dependencies better than before. These models are typically constituted by two main components that focus on how to learn useful multi-modal features for grounding and how to improve the predicted bounding box of the visual mention, respectively. Finding the right learning balance between these two sub-tasks is not easy, and the current models are not necessarily optimal with respect to this issue. In this work, we propose a loss function based on bounding boxes classes probabilities that: (i) improves the bounding boxes selection; (ii) improves the bounding boxes coordinates prediction. Our model, although using a simple multi-modal feature fusion component, is able to achieve a higher accuracy than state-of-the-art models on two widely adopted datasets, reaching a better learning balance between the two sub-tasks mentioned above.

Luca Pasa, Nicolò Navarin, Wolfgang Erb et al.

Many neural networks for graphs are based on the graph convolution operator, proposed more than a decade ago. Since then, many alternative definitions have been proposed, that tend to add complexity (and non-linearity) to the model. In this paper, we follow the opposite direction by proposing simple graph convolution operators, that can be implemented in single-layer graph convolutional networks. We show that our convolution operators are more theoretically grounded than many proposals in literature, and exhibit state-of-the-art predictive performance on the considered benchmark datasets.

Yunrui Guo, Guglielmo Camporese, Wenjing Yang et al.

In open set recognition, a classifier has to detect unknown classes that are not known at training time. In order to recognize new categories, the classifier has to project the input samples of known classes in very compact and separated regions of the features space for discriminating samples of unknown classes. Recently proposed Capsule Networks have shown to outperform alternatives in many fields, particularly in image recognition, however they have not been fully applied yet to open-set recognition. In capsule networks, scalar neurons are replaced by capsule vectors or matrices, whose entries represent different properties of objects. In our proposal, during training, capsules features of the same known class are encouraged to match a pre-defined gaussian, one for each class. To this end, we use the variational autoencoder framework, with a set of gaussian priors as the approximation for the posterior distribution. In this way, we are able to control the compactness of the features of the same class around the center of the gaussians, thus controlling the ability of the classifier in detecting samples from unknown classes. We conducted several experiments and ablation of our model, obtaining state of the art results on different datasets in the open set recognition and unknown detection tasks.

Antonio Carta, Alessandro Sperduti, Davide Bacciu

Training RNNs to learn long-term dependencies is difficult due to vanishing gradients. We explore an alternative solution based on explicit memorization using linear autoencoders for sequences, which allows to maximize the short-term memory and that can be solved with a closed-form solution without backpropagation. We introduce an initialization schema that pretrains the weights of a recurrent neural network to approximate the linear autoencoder of the input sequences and we show how such pretraining can better support solving hard classification tasks with long sequences. We test our approach on sequential and permuted MNIST. We show that the proposed approach achieves a much lower reconstruction error for long sequences and a better gradient propagation during the finetuning phase.

Davide Rigoni, Nicolò Navarin, Alessandro Sperduti

In recent years, deep generative models for graphs have been used to generate new molecules. These models have produced good results, leading to several proposals in the literature. However, these models may have troubles learning some of the complex laws governing the chemical world. In this work, we explore the usage of the histogram of atom valences to drive the generation of molecules in such models. We present Conditional Constrained Graph Variational Autoencoder (CCGVAE), a model that implements this key-idea in a state-of-the-art model, and shows improved results on several evaluation metrics on two commonly adopted datasets for molecule generation.

Davide Rigoni, Nicolò Navarin, Alessandro Sperduti

In recent years the scientific community has devoted much effort in the development of deep learning models for the generation of new molecules with desirable properties (i.e. drugs). This has produced many proposals in literature. However, a systematic comparison among the different VAE methods is still missing. For this reason, we propose an extensive testbed for the evaluation of generative models for drug discovery, and we present the results obtained by many of the models proposed in literature.

Antonio Carta, Alessandro Sperduti, Davide Bacciu

The effectiveness of recurrent neural networks can be largely influenced by their ability to store into their dynamical memory information extracted from input sequences at different frequencies and timescales. Such a feature can be introduced into a neural architecture by an appropriate modularization of the dynamic memory. In this paper we propose a novel incrementally trained recurrent architecture targeting explicitly multi-scale learning. First, we show how to extend the architecture of a simple RNN by separating its hidden state into different modules, each subsampling the network hidden activations at different frequencies. Then, we discuss a training algorithm where new modules are iteratively added to the model to learn progressively longer dependencies. Each new module works at a slower frequency than the previous ones and it is initialized to encode the subsampled sequence of hidden activations. Experimental results on synthetic and real-world datasets on speech recognition and handwritten characters show that the modular architecture and the incremental training algorithm improve the ability of recurrent neural networks to capture long-term dependencies.

Antonio Carta, Alessandro Sperduti, Davide Bacciu

Learning to solve sequential tasks with recurrent models requires the ability to memorize long sequences and to extract task-relevant features from them. In this paper, we study the memorization subtask from the point of view of the design and training of recurrent neural networks. We propose a new model, the Linear Memory Network, which features an encoding-based memorization component built with a linear autoencoder for sequences. We extend the memorization component with a modular memory that encodes the hidden state sequence at different sampling frequencies. Additionally, we provide a specialized training algorithm that initializes the memory to efficiently encode the hidden activations of the network. The experimental results on synthetic and real-world datasets show that specializing the training algorithm to train the memorization component always improves the final performance whenever the memorization of long sequences is necessary to solve the problem.

Benjamin Paaßen, Claudio Gallicchio, Alessio Micheli et al.

Performing machine learning on structured data is complicated by the fact that such data does not have vectorial form. Therefore, multiple approaches have emerged to construct vectorial representations of structured data, from kernel and distance approaches to recurrent, recursive, and convolutional neural networks. Recent years have seen heightened attention in this demanding field of research and several new approaches have emerged, such as metric learning on structured data, graph convolutional neural networks, and recurrent decoder networks for structured data. In this contribution, we provide an high-level overview of the state-of-the-art in representation learning and embeddings for structured data across a wide range of machine learning fields.

Dinh Van Tran, Nicolò Navarin, Alessandro Sperduti

Recently, many researchers have been focusing on the definition of neural networks for graphs. The basic component for many of these approaches remains the graph convolution idea proposed almost a decade ago. In this paper, we extend this basic component, following an intuition derived from the well-known convolutional filters over multi-dimensional tensors. In particular, we derive a simple, efficient and effective way to introduce a hyper-parameter on graph convolutions that influences the filter size, i.e. its receptive field over the considered graph. We show with experimental results on real-world graph datasets that the proposed graph convolutional filter improves the predictive performance of Deep Graph Convolutional Networks.

Nicolò Navarin, Dinh V. Tran, Alessandro Sperduti

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several kernel functions have been defined on graphs that coupled with kernelized learning algorithms, have shown state-of-the-art performances on many tasks. Recently, several definitions of Neural Networks for Graph (GNNs) have been proposed, but their accuracy is not yet satisfying. In this paper, we propose a task-independent pre-training methodology that allows a GNN to learn the representation induced by state-of-the-art graph kernels. Then, the supervised learning phase will fine-tune this representation for the task at hand. The proposed technique is agnostic on the adopted GNN architecture and kernel function, and shows consistent improvements in the predictive performance of GNNs in our preliminary experimental results.

Davide Bacciu, Antonio Carta, Alessandro Sperduti

Recurrent neural networks can learn complex transduction problems that require maintaining and actively exploiting a memory of their inputs. Such models traditionally consider memory and input-output functionalities indissolubly entangled. We introduce a novel recurrent architecture based on the conceptual separation between the functional input-output transformation and the memory mechanism, showing how they can be implemented through different neural components. By building on such conceptualization, we introduce the Linear Memory Network, a recurrent model comprising a feedforward neural network, realizing the non-linear functional transformation, and a linear autoencoder for sequences, implementing the memory component. The resulting architecture can be efficiently trained by building on closed-form solutions to linear optimization problems. Further, by exploiting equivalence results between feedforward and recurrent neural networks we devise a pretraining schema for the proposed architecture. Experiments on polyphonic music datasets show competitive results against gated recurrent networks and other state of the art models.

Nicolò Navarin, Beatrice Vincenzi, Mirko Polato et al.

Predicting the completion time of business process instances would be a very helpful aid when managing processes under service level agreement constraints. The ability to know in advance the trend of running process instances would allow business managers to react in time, in order to prevent delays or undesirable situations. However, making such accurate forecasts is not easy: many factors may influence the required time to complete a process instance. In this paper, we propose an approach based on deep Recurrent Neural Networks (specifically LSTMs) that is able to exploit arbitrary information associated to single events, in order to produce an as-accurate-as-possible prediction of the completion time of running instances. Experiments on real-world datasets confirm the quality of our proposal.

Mirko Polato, Alessandro Sperduti, Andrea Burattin et al.

The ability to know in advance the trend of running process instances, with respect to different features, such as the expected completion time, would allow business managers to timely counteract to undesired situations, in order to prevent losses. Therefore, the ability to accurately predict future features of running business process instances would be a very helpful aid when managing processes, especially under service level agreement constraints. However, making such accurate forecasts is not easy: many factors may influence the predicted features. Many approaches have been proposed to cope with this problem but all of them assume that the underling process is stationary. However, in real cases this assumption is not always true. In this work we present new methods for predicting the remaining time of running cases. In particular we propose a method, assuming process stationarity, which outperforms the state-of-the-art and two other methods which are able to make predictions even with non-stationary processes. We also describe an approach able to predict the full sequence of activities that a running case is going to take. All these methods are extensively evaluated on two real case studies.

Giovanni Da San Martino, Nicolò Navarin, Alessandro Sperduti

In this paper we present a novel graph kernel framework inspired the by the Weisfeiler-Lehman (WL) isomorphism tests. Any WL test comprises a relabelling phase of the nodes based on test-specific information extracted from the graph, for example the set of neighbours of a node. We defined a novel relabelling and derived two kernels of the framework from it. The novel kernels are very fast to compute and achieve state-of-the-art results on five real-world datasets.

Giovanni Da San Martino, Nicolò Navarin, Alessandro Sperduti

The availability of graph data with node attributes that can be either discrete or real-valued is constantly increasing. While existing kernel methods are effective techniques for dealing with graphs having discrete node labels, their adaptation to non-discrete or continuous node attributes has been limited, mainly for computational issues. Recently, a few kernels especially tailored for this domain, and that trade predictive performance for computational efficiency, have been proposed. In this paper, we propose a graph kernel for complex and continuous nodes' attributes, whose features are tree structures extracted from specific graph visits. The kernel manages to keep the same complexity of state-of-the-art kernels while implicitly using a larger feature space. We further present an approximated variant of the kernel which reduces its complexity significantly. Experimental results obtained on six real-world datasets show that the kernel is the best performing one on most of them. Moreover, in most cases the approximated version reaches comparable performances to current state-of-the-art kernels in terms of classification accuracy while greatly shortening the running times.

Giovanni Da San Martino, Nicolò Navarin, Alessandro Sperduti

In this paper, we show how the Ordered Decomposition DAGs (ODD) kernel framework, a framework that allows the definition of graph kernels from tree kernels, allows to easily define new state-of-the-art graph kernels. Here we consider a fast graph kernel based on the Subtree kernel (ST), and we propose various enhancements to increase its expressiveness. The proposed DAG kernel has the same worst-case complexity as the one based on ST, but an improved expressivity due to an augmented set of features. Moreover, we propose a novel weighting scheme for the features, which can be applied to other kernels of the ODD framework. These improvements allow the proposed kernels to improve on the classification performances of the ST-based kernel for several real-world datasets, reaching state-of-the-art performances.

Nicolò Navarin, Alessandro Sperduti, Riccardo Tesselli

Graph kernels are usually defined in terms of simpler kernels over local substructures of the original graphs. Different kernels consider different types of substructures. However, in some cases they have similar predictive performances, probably because the substructures can be interpreted as approximations of the subgraphs they induce. In this paper, we propose to associate to each feature a piece of information about the context in which the feature appears in the graph. A substructure appearing in two different graphs will match only if it appears with the same context in both graphs. We propose a kernel based on this idea that considers trees as substructures, and where the contexts are features too. The kernel is inspired from the framework in [6], even if it is not part of it. We give an efficient algorithm for computing the kernel and show promising results on real-world graph classification datasets.

Giovanni Da San Martino, Nicolò Navarin, Alessandro Sperduti

Kernel methods are considered an effective technique for on-line learning. Many approaches have been developed for compactly representing the dual solution of a kernel method when the problem imposes memory constraints. However, in literature no work is specifically tailored to streams of graphs. Motivated by the fact that the size of the feature space representation of many state-of-the-art graph kernels is relatively small and thus it is explicitly computable, we study whether executing kernel algorithms in the feature space can be more effective than the classical dual approach. We study three different algorithms and various strategies for managing the budget. Efficiency and efficacy of the proposed approaches are experimentally assessed on relatively large graph streams exhibiting concept drift. It turns out that, when strict memory budget constraints have to be enforced, working in feature space, given the current state of the art on graph kernels, is more than a viable alternative to dual approaches, both in terms of speed and classification performance.

Andrea Burattin, Fabrizio Maria Maggi, Alessandro Sperduti

Process mining is a family of techniques that aim at analyzing business process execution data recorded in event logs. Conformance checking is a branch of this discipline embracing approaches for verifying whether the behavior of a process, as recorded in a log, is in line with some expected behaviors provided in the form of a process model. The majority of these approaches require the input process model to be procedural (e.g., a Petri net). However, in turbulent environments, characterized by high variability, the process behavior is less stable and predictable. In these environments, procedural process models are less suitable to describe a business process. Declarative specifications, working in an open world assumption, allow the modeler to express several possible execution paths as a compact set of constraints. Any process execution that does not contradict these constraints is allowed. One of the open challenges in the context of conformance checking with declarative models is the capability of supporting multi-perspective specifications. In this paper, we close this gap by providing a framework for conformance checking based on MP-Declare, a multi-perspective version of the declarative process modeling language Declare. The approach has been implemented in the process mining tool ProM and has been experimented in three real life case studies.