Lucas Lacasa

Miguel Sánchez-Domínguez, Lucas Lacasa, Javier de Vicente et al.

Surrogate models (including deep neural networks and other machine learning algorithms in supervised learning) are capable of approximating arbitrarily complex, high-dimensional input-output problems in science and engineering, but require a thorough data-agnostic uncertainty quantification analysis before these can be deployed for any safety-critical application. The standard approach for data-agnostic uncertainty quantification is to use conformal prediction (CP), a well-established framework to build uncertainty models with proven statistical guarantees that do not assume any shape for the error distribution of the surrogate model. However, since the classic statistical guarantee offered by CP is given in terms of bounds for the marginal coverage, for small calibration set sizes (which are frequent in realistic surrogate modelling that aims to quantify error at different regions), the potentially strong dispersion of the coverage distribution around its average negatively impacts the relevance of the uncertainty model's statistical guarantee, often obtaining coverages below the expected value, resulting in a less applicable framework. After providing a gentle presentation of uncertainty quantification for surrogate models for machine learning practitioners, in this paper we bridge the gap by proposing a new statistical guarantee that offers probabilistic information for the coverage of a single conformal predictor. We show that the proposed framework converges to the standard solution offered by CP for large calibration set sizes and, unlike the classic guarantee, still offers relevant information about the coverage of a conformal predictor for small data sizes. We validate the methodology in a suite of examples, and implement an open access software solution that can be used alongside common conformal prediction libraries to obtain uncertainty models that fulfil the new guarantee.

Lluís Arola-Fernández, Lucas Lacasa

Unraveling the emergence of collective learning in systems of coupled artificial neural networks points to broader implications for machine learning, neuroscience, and society. Here we introduce a minimal model that condenses several recent decentralized algorithms by considering a competition between two terms: the local learning dynamics in the parameters of each neural network unit, and a diffusive coupling among units that tends to homogenize the parameters of the ensemble. We derive an effective theory for linear networks to show that the coarse-grained behavior of our system is equivalent to a deformed Ginzburg-Landau model with quenched disorder. This framework predicts depth-dependent disorder-order-disorder phase transitions in the parameters' solutions that reveal a depth-delayed onset of a collective learning phase and a low-rank microscopic learning path. We validate the theory in coupled ensembles of realistic neural networks trained on the MNIST dataset under privacy constraints. Interestingly, experiments confirm that individual networks -- trained on private data -- can fully generalize to unseen data classes when the collective learning phase emerges. Our work establishes the physics of collective learning and contributes to the mechanistic interpretability of deep learning in decentralized settings.

David Ramos, Lucas Lacasa, Fermín Gutiérrez et al.

Computational fluid dynamics (CFD) provides high-fidelity simulations of fluid flows but remains computationally expensive for many-query applications. In recent years deep learning (DL) has been used to construct data-driven fluid-dynamic surrogate models. In this work we consider a different learning paradigm and embrace generative modelling as a framework for constructing scalable fluid-dynamics surrogate models. We introduce FluidFlow, a generative model based on conditional flow-matching, a recent alternative to diffusion models that learns deterministic transport maps between noise and data distributions. FluidFlow is specifically designed to operate directly on CFD data defined on both structured and unstructured meshes alike, without the needs to perform any mesh interpolation pre-processing and preserving geometric fidelity. We assess the capabilities of FluidFlow using two different core neural network architectures, a U-Net and diffusion transformer (DiT), and condition their learning on physically meaningful parameters. The methodology is validated on two benchmark problems of increasing complexity: prediction of pressure coefficients along an airfoil boundary across different operating conditions, and prediction of pressure and friction coefficients over a full three-dimensional aircraft geometry discretized on a large unstructured mesh. In both cases, FluidFlow outperform strong multilayer perceptron baselines, achieving significantly lower error metrics and improved generalisation across operating conditions. Notably, the transformer-based architecture enables scalable learning on large unstructured datasets while maintaining high predictive accuracy. These results demonstrate that flow-matching generative models provide an effective and flexible framework for surrogate modelling in fluid dynamics, with potential for realistic engineering and scientific applications.

Nicolás Becerra-Zuniga, Lucas Lacasa, Eusebio Valero et al.

Physics-informed neural networks (PINNs) have gained significant attention as a surrogate modeling strategy for partial differential equations (PDEs), particularly in regimes where labeled data are scarce and physical constraints can be leveraged to regularize the learning process. In practice, however, PINNs are frequently trained using experimental or numerical data that are not fully consistent with the governing equations due to measurement noise, discretization errors, or modeling assumptions. The implications of such data-to-PDE inconsistencies on the accuracy and convergence of PINNs remain insufficiently understood. In this work, we systematically analyze how data inconsistency fundamentally limits the attainable accuracy of PINNs. We introduce the concept of a consistency barrier, defined as an intrinsic lower bound on the error that arises from mismatches between the fidelity of the data and the exact enforcement of the PDE residual. To isolate and quantify this effect, we consider the 1D viscous Burgers equation with a manufactured analytical solution, which enables full control over data fidelity and residual errors. PINNs are trained using datasets of progressively increasing numerical accuracy, as well as perfectly consistent analytical data. Results show that while the inclusion of the PDE residual allows PINNs to partially mitigate low-fidelity data and recover the dominant physical structure, the training process ultimately saturates at an error level dictated by the data inconsistency. When high-fidelity numerical data are employed, PINN solutions become indistinguishable from those trained on analytical data, indicating that the consistency barrier is effectively removed. These findings clarify the interplay between data quality and physics enforcement in PINNs providing practical guidance for the construction and interpretation of physics-informed surrogate models.

Kaloyan Danovski, Miguel C. Soriano, Lucas Lacasa

The process of training an artificial neural network involves iteratively adapting its parameters so as to minimize the error of the network's prediction, when confronted with a learning task. This iterative change can be naturally interpreted as a trajectory in network space -- a time series of networks -- and thus the training algorithm (e.g. gradient descent optimization of a suitable loss function) can be interpreted as a dynamical system in graph space. In order to illustrate this interpretation, here we study the dynamical properties of this process by analyzing through this lens the network trajectories of a shallow neural network, and its evolution through learning a simple classification task. We systematically consider different ranges of the learning rate and explore both the dynamical and orbital stability of the resulting network trajectories, finding hints of regular and chaotic behavior depending on the learning rate regime. Our findings are put in contrast to common wisdom on convergence properties of neural networks and dynamical systems theory. This work also contributes to the cross-fertilization of ideas between dynamical systems theory, network theory and machine learning

Pedro Jiménez-González, Miguel C. Soriano, Lucas Lacasa

Traditional algorithms to optimize artificial neural networks when confronted with a supervised learning task are usually exploitation-type relaxational dynamics such as gradient descent (GD). Here, we explore the dynamics of the neural network trajectory along training for unconventionally large learning rates. We show that for a region of values of the learning rate, the GD optimization shifts away from purely exploitation-like algorithm into a regime of exploration-exploitation balance, as the neural network is still capable of learning but the trajectory shows sensitive dependence on initial conditions -- as characterized by positive network maximum Lyapunov exponent --. Interestingly, the characteristic training time required to reach an acceptable accuracy in the test set reaches a minimum precisely in such learning rate region, further suggesting that one can accelerate the training of artificial neural networks by locating at the onset of chaos. Our results -- initially illustrated for the MNIST classification task -- qualitatively hold for a range of supervised learning tasks, learning architectures and other hyperparameters, and showcase the emergent, constructive role of transient chaotic dynamics in the training of artificial neural networks.

David Ramos, Lucas Lacasa, Eusebio Valero et al.

The main objective of this paper is to introduce a transfer learning-enhanced deep reinforcement learning (DRL) methodology that is able to optimise the geometry of any airfoil based on concomitant aerodynamic and structural integrity criteria. To showcase the method, we aim to maximise the lift-to-drag ratio $C_L/C_D$ while preserving the structural integrity of the airfoil -- as modelled by its maximum thickness -- and train the DRL agent using a list of different transfer learning (TL) strategies. The performance of the DRL agent is compared with Particle Swarm Optimisation (PSO), a traditional gradient-free optimisation method. Results indicate that DRL agents are able to perform purely aerodynamic and hybrid aerodynamic/structural shape optimisation, that the DRL approach outperforms PSO in terms of computational efficiency and aerodynamic improvement, and that the TL-enhanced DRL agent achieves performance comparable to the DRL one, while further saving substantial computational resources.

Lucas Lacasa, Abel Pardo, Pablo Arbelo et al.

Methods of Machine and Deep Learning are gradually being integrated into industrial operations, albeit at different speeds for different types of industries. The aerospace and aeronautical industries have recently developed a roadmap for concepts of design assurance and integration of neural network-related technologies in the aeronautical sector. This paper aims to contribute to this paradigm of AI-based certification in the context of supervised learning, by outlining a complete validation pipeline that integrates deep learning, optimization and statistical methods. This pipeline is composed by a directed graphical model of ten steps. Each of these steps is addressed by a merging key concepts from different contributing disciplines (from machine learning or optimization to statistics) and adapting them to an industrial scenario, as well as by developing computationally efficient algorithmic solutions. We illustrate the application of this pipeline in a realistic supervised problem arising in aerostructural design: predicting the likelikood of different stress-related failure modes during different airflight maneuvers based on a (large) set of features characterising the aircraft internal loads and geometric parameters.

Ángel Ladrón, Miguel Sánchez-Domínguez, Javier Rozalén et al.

Fatigue life prediction is essential in both the design and operational phases of any aircraft, and in this sense safety in the aerospace industry requires early detection of fatigue cracks to prevent in-flight failures. Robust and precise fatigue life predictors are thus essential to ensure safety. Traditional engineering methods, while reliable, are time consuming and involve complex workflows, including steps such as conducting several Finite Element Method (FEM) simulations, deriving the expected loading spectrum, and applying cycle counting techniques like peak-valley or rainflow counting. These steps often require collaboration between multiple teams and tools, added to the computational time and effort required to achieve fatigue life predictions. Machine learning (ML) offers a promising complement to traditional fatigue life estimation methods, enabling faster iterations and generalization, providing quick estimates that guide decisions alongside conventional simulations. In this paper, we present a ML-based pipeline that aims to estimate the fatigue life of different aircraft wing locations given the flight parameters of the different missions that the aircraft will be operating throughout its operational life. We validate the pipeline in a realistic use case of fatigue life estimation, yielding accurate predictions alongside a thorough statistical validation and uncertainty quantification. Our pipeline constitutes a complement to traditional methodologies by reducing the amount of costly simulations and, thereby, lowering the required computational and human resources.

Jacopo Tagliabue, Lucas Lacasa, Ciro Greco et al.

Knowing if a user is a buyer or window shopper solely based on clickstream data is of crucial importance for e-commerce platforms seeking to implement real-time accurate NBA (next best action) policies. However, due to the low frequency of conversion events and the noisiness of browsing data, classifying user sessions is very challenging. In this paper, we address the clickstream classification problem in the eCommerce industry and present three major contributions to the burgeoning field of AI-for-retail: first, we collected, normalized and prepared a novel dataset of live shopping sessions from a major European e-commerce website; second, we use the dataset to test in a controlled environment strong baselines and SOTA models from the literature; finally, we propose a new discriminative neural model that outperforms neural architectures recently proposed at Rakuten labs.

Luca Bigon, Giovanni Cassani, Ciro Greco et al.

Knowing if a user is a buyer vs window shopper solely based on clickstream data is of crucial importance for ecommerce platforms seeking to implement real-time accurate NBA (next best action) policies. However, due to the low frequency of conversion events and the noisiness of browsing data, classifying user sessions is very challenging. In this paper, we address the clickstream classification problem in the fashion industry and present three major contributions to the burgeoning field of AI in fashion: first, we collected, normalized and prepared a novel dataset of live shopping sessions from a major European e-commerce fashion website; second, we use the dataset to test in a controlled environment strong baselines and SOTA models from the literature; finally, we propose a new discriminative neural model that outperforms neural architectures recently proposed at Rakuten labs.

Ryan Flanagan, Lucas Lacasa, Emma K. Towlson et al.

Schizophrenia, a mental disorder that is characterized by abnormal social behavior and failure to distinguish one's own thoughts and ideas from reality, has been associated with structural abnormalities in the architecture of functional brain networks. Using various methods from network analysis, we examine the effect of two classical therapeutic antipsychotics --- Aripiprazole and Sulpiride --- on the structure of functional brain networks of healthy controls and patients who have been diagnosed with schizophrenia. We compare the community structures of functional brain networks of different individuals using mesoscopic response functions, which measure how community structure changes across different scales of a network. We are able to do a reasonably good job of distinguishing patients from controls, and we are most successful at this task on people who have been treated with Aripiprazole. We demonstrate that this increased separation between patients and controls is related only to a change in the control group, as the functional brain networks of the patient group appear to be predominantly unaffected by this drug. This suggests that Aripiprazole has a significant and measurable effect on community structure in healthy individuals but not in individuals who are diagnosed with schizophrenia. In contrast, we find for individuals are given the drug Sulpiride that it is more difficult to separate the networks of patients from those of controls. Overall, we observe differences in the effects of the drugs (and a placebo) on community structure in patients and controls and also that this effect differs across groups. We thereby demonstrate that different types of antipsychotic drugs selectively affect mesoscale structures of brain networks, providing support that mesoscale structures such as communities are meaningful functional units in the brain.

Jacopo Iacovacci, Lucas Lacasa

The family of image visibility graphs (IVGs) have been recently introduced as simple algorithms by which scalar fields can be mapped into graphs. Here we explore the usefulness of such operator in the scenario of image processing and image classification. We demonstrate that the link architecture of the image visibility graphs encapsulates relevant information on the structure of the images and we explore their potential as image filters and compressors. We introduce several graph features, including the novel concept of Visibility Patches, and show through several examples that these features are highly informative, computationally efficient and universally applicable for general pattern recognition and image classification tasks.

Ivan Gonzalez Torre, Bartolo Luque, Lucas Lacasa et al.

Linguistic laws constitute one of the quantitative cornerstones of modern cognitive sciences and have been routinely investigated in written corpora, or in the equivalent transcription of oral corpora. This means that inferences of statistical patterns of language in acoustics are biased by the arbitrary, language-dependent segmentation of the signal, and virtually precludes the possibility of making comparative studies between human voice and other animal communication systems. Here we bridge this gap by proposing a method that allows to measure such patterns in acoustic signals of arbitrary origin, without needs to have access to the language corpus underneath. The method has been applied to six different human languages, recovering successfully some well-known laws of human communication at timescales even below the phoneme and finding yet another link between complexity and criticality in a biological system. These methods further pave the way for new comparative studies in animal communication or the analysis of signals of unknown code.

Jacopo Iacovacci, Lucas Lacasa

Visibility algorithms transform time series into graphs and encode dynamical information in their topology, paving the way for graph-theoretical time series analysis as well as building a bridge between nonlinear dynamics and network science. In this work we introduce and study the concept of sequential visibility graph motifs, smaller substructures of n consecutive nodes that appear with characteristic frequencies. We develop a theory to compute in an exact way the motif profiles associated to general classes of deterministic and stochastic dynamics. We find that this simple property is indeed a highly informative and computationally efficient feature capable to distinguish among different dynamics and robust against noise contamination. We finally confirm that it can be used in practice to perform unsupervised learning, by extracting motif profiles from experimental heart-rate series and being able, accordingly, to disentangle meditative from other relaxation states. Applications of this general theory include the automatic classification and description of physical, biological, and financial time series.

Jordi Luque, Bartolo Luque, Lucas Lacasa

Speech is a distinctive complex feature of human capabilities. In order to understand the physics underlying speech production, in this work we empirically analyse the statistics of large human speech datasets ranging several languages. We first show that during speech the energy is unevenly released and power-law distributed, reporting a universal robust Gutenberg-Richter-like law in speech. We further show that such earthquakes in speech show temporal correlations, as the interevent statistics are again power-law distributed. Since this feature takes place in the intra-phoneme range, we conjecture that the responsible for this complex phenomenon is not cognitive, but it resides on the physiological speech production mechanism. Moreover, we show that these waiting time distributions are scale invariant under a renormalisation group transformation, suggesting that the process of speech generation is indeed operating close to a critical point. These results are put in contrast with current paradigms in speech processing, which point towards low dimensional deterministic chaos as the origin of nonlinear traits in speech fluctuations. As these latter fluctuations are indeed the aspects that humanize synthetic speech, these findings may have an impact in future speech synthesis technologies. Results are robust and independent of the communication language or the number of speakers, pointing towards an universal pattern and yet another hint of complexity in human speech.

Lucas Lacasa, Jacopo Tagliabue, Andrew Berdahl

In this work we explore the ability of the Google search engine to find results for random N-letter strings. These random strings, dense over the set of possible N-letter words, address the existence of typos, acronyms, and other words without semantic meaning. Interestingly, we find that the probability of finding such strings sharply drops from one to zero at Nc = 6. The behavior of such order parameter suggests the presence of a transition-like phenomenon in the geometry of the search space. Furthermore, we define a susceptibility-like parameter which reaches a maximum in the neighborhood, suggesting the presence of criticality. We finally speculate on the possible connections to Ramsey theory.