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Pietro Liò

Pietro Liò contributes to research discovery and scholarly infrastructure.

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Machine Learning Artificial Intelligence eess.IV math.AT Computer Vision Social and Information Networks Biomolecules Computer Science and Game Theory Cryptography and Security math.DG Neurons and Cognition Quantitative Methods

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preprint2026arXiv

An AI Monkey Gets Grapes for Sure -- Sphere Neural Networks for Reliable Decision-Making

This paper compares three methodological categories of neural reasoning: LLM reasoning, supervised learning-based reasoning, and explicit model-based reasoning. LLMs remain unreliable and struggle with simple decision-making that animals can master without extensive corpora training. Through disjunctive syllogistic reasoning testing, we show that reasoning via supervised learning is less appealing than reasoning via explicit model construction. Concretely, we show that an Euler Net trained to achieve 100.00% in classic syllogistic reasoning can be trained to reach 100.00% accuracy in disjunctive syllogistic reasoning. However, the retrained Euler Net suffers severely from catastrophic forgetting (its performance drops to 6.25% on already-learned classic syllogistic reasoning), and its reasoning competence is limited to the pattern level. We propose a new version of Sphere Neural Networks that embeds concepts as circles on the surface of an n-dimensional sphere. These Sphere Neural Networks enable the representation of the negation operator via complement circles and achieve reliable decision-making by filtering out illogical statements that form unsatisfiable circular configurations. We demonstrate that the Sphere Neural Network can master 16 syllogistic reasoning tasks, including rigorous disjunctive syllogistic reasoning, while preserving the rigour of classical syllogistic reasoning. We conclude that neural reasoning with explicit model construction is the most reliable among the three methodological categories of neural reasoning.

preprint2026arXiv

GEM-FI: Gated Evidential Mixtures with Fisher Modulation

Evidential Deep Learning (EDL) enables single-pass uncertainty estimation by predicting Dirichlet evidence, but it can remain overconfident and poorly calibrated, and it often fails to represent multi-modal epistemic uncertainty. We introduce Gated Evidential Mixtures (GEM), a family of models that learns an in-model energy signal and uses it to gate evidential outputs end-to-end in a distance-informed manner. GEM-CORE learns a feature-level energy and maps it to a bounded gate that smoothly suppresses evidence when support is low. To capture epistemic multi-modality without multi-pass ensembling, GEM-MIX adds a lightweight mixture of evidential heads with learned routing weights while preserving single-pass inference. Finally, GEM-FI stabilizes mixture allocations via a Fisher-informed regularizer, reducing head collapse and producing smoother boundary uncertainty. Across image classification and OOD detection benchmarks, GEM improves calibration and ID/OOD separation with single-pass inference. On CIFAR-10, GEM-FI vs. DAEDL improves accuracy from 91.11 to 93.75 (+2.64 pp), reduces Brier x100 from 14.27 to 6.81 (-7.46), and also improves misclassification-detection AUPR from 99.08 to 99.94 (+0.86). For epistemic OOD detection, GEM-FI achieves AUPR/AUROC of 92.59/95.09 on CIFAR-10 to SVHN and 90.20/89.06 on CIFAR-10 to CIFAR-100, compared with 85.54/89.30 and 88.19/86.10 for DAEDL.

preprint2026arXiv

HeterSEED: Semantics-Structure Decoupling for Heterogeneous Graph Learning under Heterophily

Many real-world heterogeneous graphs exhibit pronounced heterophily, where connected nodes often have dissimilar labels or play different semantic roles. In such settings, standard heterogeneous graph neural networks that aggregate messages along metapaths or meta-relations primarily based on feature similarity can propagate misleading information, since feature similarity may be misaligned with underlying relational semantics. In this paper, we propose HeterSEED, a semantics-structure decoupling framework for heterogeneous graph learning under heterophily. HeterSEED decouples representation learning into a heterogeneous semantic channel that captures type- and relation-aware local semantics and a structure-aware heterophily channel that separates homophilic and heterophilic neighborhoods via pseudo-label-guided partitioning and aggregates them using metapath-based structural weights. A node-level adaptive fusion mechanism then combines the two channels to produce context-dependent node representations. Theoretically, we establish that, on heterogeneous graphs under heterophily, HeterSEED is strictly more expressive than standard heterogeneous graph neural networks that rely primarily on feature similarity and provably reduces the prediction bias introduced by heterophilic neighbors. Experiments on five real-world heterogeneous graphs, including two large-scale networks at the million-node and hundred-million-edge scale, demonstrate that HeterSEED consistently outperforms representative heterogeneous graph neural networks and recent heterophily-aware baselines, especially in strongly heterophilic regimes.

preprint2026arXiv

How to make Medical AI Systems safer? Simulating Vulnerabilities, and Threats in Multimodal Medical RAG System

Large Vision-Language Models (LVLMs) augmented with Retrieval-Augmented Generation (RAG) are increasingly employed in medical AI to enhance factual grounding through external clinical image-text retrieval. However, this reliance creates a significant attack surface. We propose MedThreatRAG, a novel multimodal poisoning framework that systematically probes vulnerabilities in medical RAG systems by injecting adversarial image-text pairs. A key innovation of our approach is the construction of a simulated semi-open attack environment, mimicking real-world medical systems that permit periodic knowledge base updates via user or pipeline contributions. Within this setting, we introduce and emphasize Cross-Modal Conflict Injection (CMCI), which embeds subtle semantic contradictions between medical images and their paired reports. These mismatches degrade retrieval and generation by disrupting cross-modal alignment while remaining sufficiently plausible to evade conventional filters. While basic textual and visual attacks are included for completeness, CMCI demonstrates the most severe degradation. Evaluations on IU-Xray and MIMIC-CXR QA tasks show that MedThreatRAG reduces answer F1 scores by up to 27.66% and lowers LLaVA-Med-1.5 F1 rates to as low as 51.36%. Our findings expose fundamental security gaps in clinical RAG systems and highlight the urgent need for threat-aware design and robust multimodal consistency checks. Finally, we conclude with a concise set of guidelines to inform the safe development of future multimodal medical RAG systems.

preprint2026arXiv

Hypergraph Pattern Machine: Compositional Tokenization for Higher-Order Interactions

Hypergraphs model higher-order relations that drive real-world decisions, from drug prescriptions to recommendations. A central structural signal in such data, beyond what pairwise relations can express, is interaction compositionality: whether a higher-order relation is compositional, emergent, or inhibitory with respect to its observed or unobserved sets. In polypharmacy, the regime decides whether a drug should be dropped, kept, or excluded: a compositional drug triple can be safely simplified, an emergent triple requires all drugs jointly, and an inhibitory triple flags a drug that disrupts an existing interaction. However, existing hypergraph learning methods, which merely propagate messages over observed hyperedges, leave this compositional signal unmodeled, allowing dangerous drug combinations to slip through and be misclassified. To this end, we propose the Hypergraph Pattern Machine (HGPM), shifting the paradigm from message passing to learning the compositional pattern of subsets. It tokenizes compositional subsets, organizes them in an inclusion DAG, and trains an inclusion-aware Transformer under masked reconstruction. On ten hypergraph benchmarks, HGPM matches or exceeds state-of-the-art methods. Notably, in a real adverse-event prediction case, HGPM correctly identifies the drug addition that inhibits the side effect among feature-identical candidates, a discrimination existing methods cannot make. The code and data are in https://github.com/KryieZhao/HGPM.git.

preprint2026arXiv

Many Needles in a Haystack: Active Hit Discovery for Perturbation Experiments

High-throughput gene perturbation experiments can test several genetic interventions in parallel, yet experimental budgets remain limited. A central goal is hit discovery: identifying as many perturbations as possible whose phenotypic effect exceeds a predefined threshold. Pure exploration strategies are statistically inefficient, wasting budget on low-value regions. Bayesian optimization methods offer a principled alternative but target a single global optimum, over-exploiting dominant modes while neglecting other high-value regions. We formalize hit discovery as a sequential experimental design problem and propose Probability-of-Hit, an acquisition function that directly targets threshold exceedance by ranking candidates according to their posterior probability of being a hit. We prove asymptotic optimality of this approach and demonstrate strong empirical performance on both synthetic benchmarks and real biological immunology datasets, including up to 6.4% improvement over baselines on the Schmidt IL-2 dataset.

preprint2026arXiv

Remember to Forget: Gated Adaptive Positional Encoding

Rotary Positional Encoding (RoPE) is widely used in modern large language models. However, when sequences are extended beyond the range seen during training, rotary phases can enter out-of-distribution regimes, leading to spurious long-range alignments, diffuse attention, and degraded retrieval. Existing remedies only partially address these failures, as they often trade local positional resolution for long-context stability. We propose GAPE (Gated Adaptive Positional Encoding), a drop-in augmentation for positional encodings that introduces a content-aware bias directly into the attention logits while preserving the rotary geometry. GAPE decouples distance-based suppression from token importance through a query-dependent gate that contracts irrelevant context and a key-dependent gate that preserves salient distant tokens. We prove that protected tokens remain accessible, while the attention mass assigned to unprotected distant tokens decays as a function of the query gate. We further show that GAPE can be implemented within standard scaled dot-product attention. We validate these properties empirically, finding that GAPE consistently yields sharper attention and improved long-context robustness over rotary baselines across both synthetic retrieval and long-context benchmarks.

preprint2026arXiv

Superposition in Graph Neural Networks

Interpreting graph neural networks (GNNs) is difficult because message passing mixes signals and internal channels rarely align with human concepts. We study superposition, the sharing of directions by multiple features, directly in the latent space of GNNs. Using controlled experiments with unambiguous graph concepts, we extract features as (i) class-conditional centroids at the graph level and (ii) linear-probe directions at the node level, and then analyze their geometry with simple basis-invariant diagnostics. Across GCN/GIN/GAT we find: increasing width produces a phase pattern in overlap; topology imprints overlap onto node-level features that pooling partially remixes into task-aligned graph axes; sharper pooling increases axis alignment and reduces channel sharing; and shallow models can settle into metastable low-rank embeddings. These results connect representational geometry with concrete design choices (width, pooling, and final-layer activations) and suggest practical approaches for more interpretable GNNs.

preprint2023arXiv

Learning Graph Search Heuristics

Searching for a path between two nodes in a graph is one of the most well-studied and fundamental problems in computer science. In numerous domains such as robotics, AI, or biology, practitioners develop search heuristics to accelerate their pathfinding algorithms. However, it is a laborious and complex process to hand-design heuristics based on the problem and the structure of a given use case. Here we present PHIL (Path Heuristic with Imitation Learning), a novel neural architecture and a training algorithm for discovering graph search and navigation heuristics from data by leveraging recent advances in imitation learning and graph representation learning. At training time, we aggregate datasets of search trajectories and ground-truth shortest path distances, which we use to train a specialized graph neural network-based heuristic function using backpropagation through steps of the pathfinding process. Our heuristic function learns graph embeddings useful for inferring node distances, runs in constant time independent of graph sizes, and can be easily incorporated in an algorithm such as A* at test time. Experiments show that PHIL reduces the number of explored nodes compared to state-of-the-art methods on benchmark datasets by 58.5\% on average, can be directly applied in diverse graphs ranging from biological networks to road networks, and allows for fast planning in time-critical robotics domains.

preprint2023arXiv

Neural Sheaf Diffusion: A Topological Perspective on Heterophily and Oversmoothing in GNNs

Cellular sheaves equip graphs with a "geometrical" structure by assigning vector spaces and linear maps to nodes and edges. Graph Neural Networks (GNNs) implicitly assume a graph with a trivial underlying sheaf. This choice is reflected in the structure of the graph Laplacian operator, the properties of the associated diffusion equation, and the characteristics of the convolutional models that discretise this equation. In this paper, we use cellular sheaf theory to show that the underlying geometry of the graph is deeply linked with the performance of GNNs in heterophilic settings and their oversmoothing behaviour. By considering a hierarchy of increasingly general sheaves, we study how the ability of the sheaf diffusion process to achieve linear separation of the classes in the infinite time limit expands. At the same time, we prove that when the sheaf is non-trivial, discretised parametric diffusion processes have greater control than GNNs over their asymptotic behaviour. On the practical side, we study how sheaves can be learned from data. The resulting sheaf diffusion models have many desirable properties that address the limitations of classical graph diffusion equations (and corresponding GNN models) and obtain competitive results in heterophilic settings. Overall, our work provides new connections between GNNs and algebraic topology and would be of interest to both fields.

preprint2022arXiv

3D Infomax improves GNNs for Molecular Property Prediction

Molecular property prediction is one of the fastest-growing applications of deep learning with critical real-world impacts. Including 3D molecular structure as input to learned models improves their performance for many molecular tasks. However, this information is infeasible to compute at the scale required by several real-world applications. We propose pre-training a model to reason about the geometry of molecules given only their 2D molecular graphs. Using methods from self-supervised learning, we maximize the mutual information between 3D summary vectors and the representations of a Graph Neural Network (GNN) such that they contain latent 3D information. During fine-tuning on molecules with unknown geometry, the GNN still generates implicit 3D information and can use it to improve downstream tasks. We show that 3D pre-training provides significant improvements for a wide range of properties, such as a 22% average MAE reduction on eight quantum mechanical properties. Moreover, the learned representations can be effectively transferred between datasets in different molecular spaces.

preprint2022arXiv

Approximate Equivariance SO(3) Needlet Convolution

This paper develops a rotation-invariant needlet convolution for rotation group SO(3) to distill multiscale information of spherical signals. The spherical needlet transform is generalized from $\mathbb{S}^2$ onto the SO(3) group, which decomposes a spherical signal to approximate and detailed spectral coefficients by a set of tight framelet operators. The spherical signal during the decomposition and reconstruction achieves rotation invariance. Based on needlet transforms, we form a Needlet approximate Equivariance Spherical CNN (NES) with multiple SO(3) needlet convolutional layers. The network establishes a powerful tool to extract geometric-invariant features of spherical signals. The model allows sufficient network scalability with multi-resolution representation. A robust signal embedding is learned with wavelet shrinkage activation function, which filters out redundant high-pass representation while maintaining approximate rotation invariance. The NES achieves state-of-the-art performance for quantum chemistry regression and Cosmic Microwave Background (CMB) delensing reconstruction, which shows great potential for solving scientific challenges with high-resolution and multi-scale spherical signal representation.

preprint2022arXiv

Attentional Meta-learners for Few-shot Polythetic Classification

Polythetic classifications, based on shared patterns of features that need neither be universal nor constant among members of a class, are common in the natural world and greatly outnumber monothetic classifications over a set of features. We show that threshold meta-learners, such as Prototypical Networks, require an embedding dimension that is exponential in the number of task-relevant features to emulate these functions. In contrast, attentional classifiers, such as Matching Networks, are polythetic by default and able to solve these problems with a linear embedding dimension. However, we find that in the presence of task-irrelevant features, inherent to meta-learning problems, attentional models are susceptible to misclassification. To address this challenge, we propose a self-attention feature-selection mechanism that adaptively dilutes non-discriminative features. We demonstrate the effectiveness of our approach in meta-learning Boolean functions, and synthetic and real-world few-shot learning tasks.

preprint2022arXiv

Do We Need Anisotropic Graph Neural Networks?

Common wisdom in the graph neural network (GNN) community dictates that anisotropic models -- in which messages sent between nodes are a function of both the source and target node -- are required to achieve state-of-the-art performance. Benchmarks to date have demonstrated that these models perform better than comparable isotropic models -- where messages are a function of the source node only. In this work we provide empirical evidence challenging this narrative: we propose an isotropic GNN, which we call Efficient Graph Convolution (EGC), that consistently outperforms comparable anisotropic models, including the popular GAT or PNA architectures by using spatially-varying adaptive filters. In addition to raising important questions for the GNN community, our work has significant real-world implications for efficiency. EGC achieves higher model accuracy, with lower memory consumption and latency, along with characteristics suited to accelerator implementation, while being a drop-in replacement for existing architectures. As an isotropic model, it requires memory proportional to the number of vertices in the graph ($\mathcal{O}(V)$); in contrast, anisotropic models require memory proportional to the number of edges ($\mathcal{O}(E)$). We demonstrate that EGC outperforms existing approaches across 6 large and diverse benchmark datasets, and conclude by discussing questions that our work raise for the community going forward. Code and pretrained models for our experiments are provided at https://github.com/shyam196/egc.

preprint2022arXiv

Heavy-tailed denoising score matching

Score-based model research in the last few years has produced state of the art generative models by employing Gaussian denoising score-matching (DSM). However, the Gaussian noise assumption has several high-dimensional limitations, motivating a more concrete route toward even higher dimension PDF estimation in future. We outline this limitation, before extending the theory to a broader family of noising distributions -- namely, the generalised normal distribution. To theoretically ground this, we relax a key assumption in (denoising) score matching theory, demonstrating that distributions which are differentiable almost everywhere permit the same objective simplification as Gaussians. For noise vector norm distributions, we demonstrate favourable concentration of measure in the high-dimensional spaces prevalent in deep learning. In the process, we uncover a skewed noise vector norm distribution and develop an iterative noise scaling algorithm to consistently initialise the multiple levels of noise in annealed Langevin dynamics (LD). On the practical side, our use of heavy-tailed DSM leads to improved score estimation, controllable sampling convergence, and more balanced unconditional generative performance for imbalanced datasets.

preprint2022arXiv

Modular multi-source prediction of drug side-effects with DruGNN

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.

preprint2022arXiv

PC-SwinMorph: Patch Representation for Unsupervised Medical Image Registration and Segmentation

Medical image registration and segmentation are critical tasks for several clinical procedures. Manual realisation of those tasks is time-consuming and the quality is highly dependent on the level of expertise of the physician. To mitigate that laborious task, automatic tools have been developed where the majority of solutions are supervised techniques. However, in medical domain, the strong assumption of having a well-representative ground truth is far from being realistic. To overcome this challenge, unsupervised techniques have been investigated. However, they are still limited in performance and they fail to produce plausible results. In this work, we propose a novel unified unsupervised framework for image registration and segmentation that we called PC-SwinMorph. The core of our framework is two patch-based strategies, where we demonstrate that patch representation is key for performance gain. We first introduce a patch-based contrastive strategy that enforces locality conditions and richer feature representation. Secondly, we utilise a 3D window/shifted-window multi-head self-attention module as a patch stitching strategy to eliminate artifacts from the patch splitting. We demonstrate, through a set of numerical and visual results, that our technique outperforms current state-of-the-art unsupervised techniques.

preprint2022arXiv

Sheaf Neural Networks with Connection Laplacians

A Sheaf Neural Network (SNN) is a type of Graph Neural Network (GNN) that operates on a sheaf, an object that equips a graph with vector spaces over its nodes and edges and linear maps between these spaces. SNNs have been shown to have useful theoretical properties that help tackle issues arising from heterophily and over-smoothing. One complication intrinsic to these models is finding a good sheaf for the task to be solved. Previous works proposed two diametrically opposed approaches: manually constructing the sheaf based on domain knowledge and learning the sheaf end-to-end using gradient-based methods. However, domain knowledge is often insufficient, while learning a sheaf could lead to overfitting and significant computational overhead. In this work, we propose a novel way of computing sheaves drawing inspiration from Riemannian geometry: we leverage the manifold assumption to compute manifold-and-graph-aware orthogonal maps, which optimally align the tangent spaces of neighbouring data points. We show that this approach achieves promising results with less computational overhead when compared to previous SNN models. Overall, this work provides an interesting connection between algebraic topology and differential geometry, and we hope that it will spark future research in this direction.

preprint2022arXiv

Simplicial Attention Networks

Graph representation learning methods have mostly been limited to the modelling of node-wise interactions. Recently, there has been an increased interest in understanding how higher-order structures can be utilised to further enhance the learning abilities of graph neural networks (GNNs) in combinatorial spaces. Simplicial Neural Networks (SNNs) naturally model these interactions by performing message passing on simplicial complexes, higher-dimensional generalisations of graphs. Nonetheless, the computations performed by most existent SNNs are strictly tied to the combinatorial structure of the complex. Leveraging the success of attention mechanisms in structured domains, we propose Simplicial Attention Networks (SAT), a new type of simplicial network that dynamically weighs the interactions between neighbouring simplicies and can readily adapt to novel structures. Additionally, we propose a signed attention mechanism that makes SAT orientation equivariant, a desirable property for models operating on (co)chain complexes. We demonstrate that SAT outperforms existent convolutional SNNs and GNNs in two image and trajectory classification tasks.

preprint2022arXiv

Weisfeiler and Lehman Go Cellular: CW Networks

Graph Neural Networks (GNNs) are limited in their expressive power, struggle with long-range interactions and lack a principled way to model higher-order structures. These problems can be attributed to the strong coupling between the computational graph and the input graph structure. The recently proposed Message Passing Simplicial Networks naturally decouple these elements by performing message passing on the clique complex of the graph. Nevertheless, these models can be severely constrained by the rigid combinatorial structure of Simplicial Complexes (SCs). In this work, we extend recent theoretical results on SCs to regular Cell Complexes, topological objects that flexibly subsume SCs and graphs. We show that this generalisation provides a powerful set of graph "lifting" transformations, each leading to a unique hierarchical message passing procedure. The resulting methods, which we collectively call CW Networks (CWNs), are strictly more powerful than the WL test and not less powerful than the 3-WL test. In particular, we demonstrate the effectiveness of one such scheme, based on rings, when applied to molecular graph problems. The proposed architecture benefits from provably larger expressivity than commonly used GNNs, principled modelling of higher-order signals and from compressing the distances between nodes. We demonstrate that our model achieves state-of-the-art results on a variety of molecular datasets.

preprint2021arXiv

Constraining Variational Inference with Geometric Jensen-Shannon Divergence

We examine the problem of controlling divergences for latent space regularisation in variational autoencoders. Specifically, when aiming to reconstruct example $x\in\mathbb{R}^{m}$ via latent space $z\in\mathbb{R}^{n}$ ($n\leq m$), while balancing this against the need for generalisable latent representations. We present a regularisation mechanism based on the skew-geometric Jensen-Shannon divergence $\left(\textrm{JS}^{\textrm{G}_α}\right)$. We find a variation in $\textrm{JS}^{\textrm{G}_α}$, motivated by limiting cases, which leads to an intuitive interpolation between forward and reverse KL in the space of both distributions and divergences. We motivate its potential benefits for VAEs through low-dimensional examples, before presenting quantitative and qualitative results. Our experiments demonstrate that skewing our variant of $\textrm{JS}^{\textrm{G}_α}$, in the context of $\textrm{JS}^{\textrm{G}_α}$-VAEs, leads to better reconstruction and generation when compared to several baseline VAEs. Our approach is entirely unsupervised and utilises only one hyperparameter which can be easily interpreted in latent space.

preprint2021arXiv

Investigating Estimated Kolmogorov Complexity as a Means of Regularization for Link Prediction

Link prediction in graphs is an important task in the fields of network science and machine learning. We investigate a flexible means of regularization for link prediction based on an approximation of the Kolmogorov complexity of graphs that is differentiable and compatible with recent advances in link prediction algorithms. Informally, the Kolmogorov complexity of an object is the length of the shortest computer program that produces the object. Complex networks are often generated, in part, by simple mechanisms; for example, many citation networks and social networks are approximately scale-free and can be explained by preferential attachment. A preference for predicting graphs with simpler generating mechanisms motivates our choice of Kolmogorov complexity as a regularization term. In our experiments the regularization method shows good performance on many diverse real-world networks, however we determine that this is likely due to an aggregation method rather than any actual estimation of Kolmogorov complexity.

preprint2021arXiv

Predicting Patient Outcomes with Graph Representation Learning

Recent work on predicting patient outcomes in the Intensive Care Unit (ICU) has focused heavily on the physiological time series data, largely ignoring sparse data such as diagnoses and medications. When they are included, they are usually concatenated in the late stages of a model, which may struggle to learn from rarer disease patterns. Instead, we propose a strategy to exploit diagnoses as relational information by connecting similar patients in a graph. To this end, we propose LSTM-GNN for patient outcome prediction tasks: a hybrid model combining Long Short-Term Memory networks (LSTMs) for extracting temporal features and Graph Neural Networks (GNNs) for extracting the patient neighbourhood information. We demonstrate that LSTM-GNNs outperform the LSTM-only baseline on length of stay prediction tasks on the eICU database. More generally, our results indicate that exploiting information from neighbouring patient cases using graph neural networks is a promising research direction, yielding tangible returns in supervised learning performance on Electronic Health Records.

preprint2021arXiv

Temporal Pointwise Convolutional Networks for Length of Stay Prediction in the Intensive Care Unit

The pressure of ever-increasing patient demand and budget restrictions make hospital bed management a daily challenge for clinical staff. Most critical is the efficient allocation of resource-heavy Intensive Care Unit (ICU) beds to the patients who need life support. Central to solving this problem is knowing for how long the current set of ICU patients are likely to stay in the unit. In this work, we propose a new deep learning model based on the combination of temporal convolution and pointwise (1x1) convolution, to solve the length of stay prediction task on the eICU and MIMIC-IV critical care datasets. The model - which we refer to as Temporal Pointwise Convolution (TPC) - is specifically designed to mitigate common challenges with Electronic Health Records, such as skewness, irregular sampling and missing data. In doing so, we have achieved significant performance benefits of 18-68% (metric and dataset dependent) over the commonly used Long-Short Term Memory (LSTM) network, and the multi-head self-attention network known as the Transformer. By adding mortality prediction as a side-task, we can improve performance further still, resulting in a mean absolute deviation of 1.55 days (eICU) and 2.28 days (MIMIC-IV) on predicting remaining length of stay.

preprint2020arXiv

A Multiscale Graph Convolutional Network Using Hierarchical Clustering

The information contained in hierarchical topology, intrinsic to many networks, is currently underutilised. A novel architecture is explored which exploits this information through a multiscale decomposition. A dendrogram is produced by a Girvan-Newman hierarchical clustering algorithm. It is segmented and fed through graph convolutional layers, allowing the architecture to learn multiple scale latent space representations of the network, from fine to coarse grained. The architecture is tested on a benchmark citation network, demonstrating competitive performance. Given the abundance of hierarchical networks, possible applications include quantum molecular property prediction, protein interface prediction and multiscale computational substrates for partial differential equations.

preprint2020arXiv

A Novel Methodology for designing Policies in Mobile Crowdsensing Systems

Mobile crowdsensing is a people-centric sensing system based on users' contributions and incentive mechanisms aim at stimulating them. In our work, we have rethought the design of incentive mechanisms through a game-theoretic methodology. Thus, we have introduced a multi-layer social sensing framework, where humans as social sensors interact on multiple social layers and various services. We have proposed to weigh these dynamic interactions by including the concept of homophily and we have modelled the evolutionary dynamics of sensing behaviours by defining a mathematical framework based on multiplex EGT, quantifying the impact of homophily, network heterogeneity and various social dilemmas. We have detected the configurations of social dilemmas and network structures that lead to the emergence and sustainability of human cooperation. Moreover, we have defined and evaluated local and global Nash equilibrium points by including the concepts of homophily and heterogeneity. We have analytically defined and measured novel statistical measures of social honesty, QoI and users' behavioural reputation scores based on the evolutionary dynamics. We have defined the Decision Support System and a novel incentive mechanism by operating on the policies in terms of users' reputation scores, that also incorporate users' behaviours other than quality and quantity of contributions. Experimentally, we have considered the Waze dataset on vehicular traffic monitoring application and derived the disbursement of incentives comparing our method with baselines. Results demonstrate that our methodology, which also includes the local (microscopic) spatio-temporal distribution of behaviours, is able to better discriminate users' behaviours. This multi-scale characterisation of users represents a novel research direction and paves the way for novel policies on mobile crowdsensing systems.

preprint2020arXiv

Adaptive Prediction Timing for Electronic Health Records

In realistic scenarios, multivariate timeseries evolve over case-by-case time-scales. This is particularly clear in medicine, where the rate of clinical events varies by ward, patient, and application. Increasingly complex models have been shown to effectively predict patient outcomes, but have failed to adapt granularity to these inherent temporal resolutions. As such, we introduce a novel, more realistic, approach to generating patient outcome predictions at an adaptive rate based on uncertainty accumulation in Bayesian recurrent models. We use a Recurrent Neural Network (RNN) and a Bayesian embedding layer with a new aggregation method to demonstrate adaptive prediction timing. Our model predicts more frequently when events are dense or the model is certain of event latent representations, and less frequently when readings are sparse or the model is uncertain. At 48 hours after patient admission, our model achieves equal performance compared to its static-windowed counterparts, while generating patient- and event-specific prediction timings that lead to improved predictive performance over the crucial first 12 hours of the patient stay.

preprint2020arXiv

Deep Graph Mapper: Seeing Graphs through the Neural Lens

Recent advancements in graph representation learning have led to the emergence of condensed encodings that capture the main properties of a graph. However, even though these abstract representations are powerful for downstream tasks, they are not equally suitable for visualisation purposes. In this work, we merge Mapper, an algorithm from the field of Topological Data Analysis (TDA), with the expressive power of Graph Neural Networks (GNNs) to produce hierarchical, topologically-grounded visualisations of graphs. These visualisations do not only help discern the structure of complex graphs but also provide a means of understanding the models applied to them for solving various tasks. We further demonstrate the suitability of Mapper as a topological framework for graph pooling by mathematically proving an equivalence with Min-Cut and Diff Pool. Building upon this framework, we introduce a novel pooling algorithm based on PageRank, which obtains competitive results with state of the art methods on graph classification benchmarks.

preprint2020arXiv

Graph Convolutional Gaussian Processes For Link Prediction

Link prediction aims to reveal missing edges in a graph. We address this task with a Gaussian process that is transformed using simplified graph convolutions to better leverage the inductive bias of the domain. To scale the Gaussian process model to large graphs, we introduce a variational inducing point method that places pseudo inputs on a graph-structured domain. We evaluate our model on eight large graphs with up to thousands of nodes and report consistent improvements over existing Gaussian process models as well as competitive performance when compared to state-of-the-art graph neural network approaches.

preprint2020arXiv

MARLeME: A Multi-Agent Reinforcement Learning Model Extraction Library

Multi-Agent Reinforcement Learning (MARL) encompasses a powerful class of methodologies that have been applied in a wide range of fields. An effective way to further empower these methodologies is to develop libraries and tools that could expand their interpretability and explainability. In this work, we introduce MARLeME: a MARL model extraction library, designed to improve explainability of MARL systems by approximating them with symbolic models. Symbolic models offer a high degree of interpretability, well-defined properties, and verifiable behaviour. Consequently, they can be used to inspect and better understand the underlying MARL system and corresponding MARL agents, as well as to replace all/some of the agents that are particularly safety and security critical.

preprint2020arXiv

Principal Neighbourhood Aggregation for Graph Nets

Graph Neural Networks (GNNs) have been shown to be effective models for different predictive tasks on graph-structured data. Recent work on their expressive power has focused on isomorphism tasks and countable feature spaces. We extend this theoretical framework to include continuous features - which occur regularly in real-world input domains and within the hidden layers of GNNs - and we demonstrate the requirement for multiple aggregation functions in this context. Accordingly, we propose Principal Neighbourhood Aggregation (PNA), a novel architecture combining multiple aggregators with degree-scalers (which generalize the sum aggregator). Finally, we compare the capacity of different models to capture and exploit the graph structure via a novel benchmark containing multiple tasks taken from classical graph theory, alongside existing benchmarks from real-world domains, all of which demonstrate the strength of our model. With this work, we hope to steer some of the GNN research towards new aggregation methods which we believe are essential in the search for powerful and robust models.

preprint2020arXiv

RicciNets: Curvature-guided Pruning of High-performance Neural Networks Using Ricci Flow

A novel method to identify salient computational paths within randomly wired neural networks before training is proposed. The computational graph is pruned based on a node mass probability function defined by local graph measures and weighted by hyperparameters produced by a reinforcement learning-based controller neural network. We use the definition of Ricci curvature to remove edges of low importance before mapping the computational graph to a neural network. We show a reduction of almost $35\%$ in the number of floating-point operations (FLOPs) per pass, with no degradation in performance. Further, our method can successfully regularize randomly wired neural networks based on purely structural properties, and also find that the favourable characteristics identified in one network generalise to other networks. The method produces networks with better performance under similar compression to those pruned by lowest-magnitude weights. To our best knowledge, this is the first work on pruning randomly wired neural networks, as well as the first to utilize the topological measure of Ricci curvature in the pruning mechanism.

preprint2020arXiv

Towards a predictive spatio-temporal representation of brain data

The characterisation of the brain as a "connectome", in which the connections are represented by correlational values across timeseries and as summary measures derived from graph theory analyses, has been very popular in the last years. However, although this representation has advanced our understanding of the brain function, it may represent an oversimplified model. This is because the typical fMRI datasets are constituted by complex and highly heterogeneous timeseries that vary across space (i.e., location of brain regions). We compare various modelling techniques from deep learning and geometric deep learning to pave the way for future research in effectively leveraging the rich spatial and temporal domains of typical fMRI datasets, as well as of other similar datasets. As a proof-of-concept, we compare our approaches in the homogeneous and publicly available Human Connectome Project (HCP) dataset on a supervised binary classification task. We hope that our methodological advances relative to previous "connectomic" measures can ultimately be clinically and computationally relevant by leading to a more nuanced understanding of the brain dynamics in health and disease. Such understanding of the brain can fundamentally reduce the constant specialised clinical expertise in order to accurately understand brain variability.

preprint2020arXiv

tvGP-VAE: Tensor-variate Gaussian Process Prior Variational Autoencoder

Variational autoencoders (VAEs) are a powerful class of deep generative latent variable model for unsupervised representation learning on high-dimensional data. To ensure computational tractability, VAEs are often implemented with a univariate standard Gaussian prior and a mean-field Gaussian variational posterior distribution. This results in a vector-valued latent variables that are agnostic to the original data structure which might be highly correlated across and within multiple dimensions. We propose a tensor-variate extension to the VAE framework, the tensor-variate Gaussian process prior variational autoencoder (tvGP-VAE), which replaces the standard univariate Gaussian prior and posterior distributions with tensor-variate Gaussian processes. The tvGP-VAE is able to explicitly model correlation structures via the use of kernel functions over the dimensions of tensor-valued latent variables. Using spatiotemporally correlated image time series as an example, we show that the choice of which correlation structures to explicitly represent in the latent space has a significant impact on model performance in terms of reconstruction.

preprint2020arXiv

Uncertainty in Neural Relational Inference Trajectory Reconstruction

Neural networks used for multi-interaction trajectory reconstruction lack the ability to estimate the uncertainty in their outputs, which would be useful to better analyse and understand the systems they model. In this paper we extend the Factorised Neural Relational Inference model to output both a mean and a standard deviation for each component of the phase space vector, which together with an appropriate loss function, can account for uncertainty. A variety of loss functions are investigated including ideas from convexification and a Bayesian treatment of the problem. We show that the physical meaning of the variables is important when considering the uncertainty and demonstrate the existence of pathological local minima that are difficult to avoid during training.

preprint2019arXiv

ChronoMID - Cross-Modal Neural Networks for 3-D Temporal Medical Imaging Data

ChronoMID builds on the success of cross-modal convolutional neural networks (X-CNNs), making the novel application of the technique to medical imaging data. Specifically, this paper presents and compares alternative approaches - timestamps and difference images - to incorporate temporal information for the classification of bone disease in mice, applied to micro-CT scans of mouse tibiae. Whilst much previous work on diseases and disease classification has been based on mathematical models incorporating domain expertise and the explicit encoding of assumptions, the approaches given here utilise the growing availability of computing resources to analyse large datasets and uncover subtle patterns in both space and time. After training on a balanced set of over 75000 images, all models incorporating temporal features outperformed a state-of-the-art CNN baseline on an unseen, balanced validation set comprising over 20000 images. The top-performing model achieved 99.54% accuracy, compared to 73.02% for the CNN baseline.

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arxivconfidence 95%

external id: arxiv:2601.00142:author:3:pietro-lio

Imported May 21, 2026Synced May 21, 2026

arxivconfidence 95%

external id: arxiv:2605.04594:author:8:pietro-lio