Víctor Toscano-Durán

Víctor Toscano-Durán, Javier Perera-Lago, Eduardo Paluzo-Hidalgo et al.

In recent years, Deep Learning has gained popularity for its ability to solve complex classification tasks, increasingly delivering better results thanks to the development of more accurate models, the availability of huge volumes of data and the improved computational capabilities of modern computers. However, these improvements in performance also bring efficiency problems, related to the storage of datasets and models, and to the waste of energy and time involved in both the training and inference processes. In this context, data reduction can help reduce energy consumption when training a deep learning model. In this paper, we present up to eight different methods to reduce the size of a tabular training dataset, and we develop a Python package to apply them. We also introduce a representativeness metric based on topology to measure how similar are the reduced datasets and the full training dataset. Additionally, we develop a methodology to apply these data reduction methods to image datasets for object detection tasks. Finally, we experimentally compare how these data reduction methods affect the representativeness of the reduced dataset, the energy consumption and the predictive performance of the model.

Victor Toscano-Duran, Florian Rottach, Bastian Rieck

The shape of a molecule determines its physicochemical and biological properties. However, it is often underrepresented in standard molecular representation learning approaches. Here, we propose using the Euler Characteristic Transform (ECT) as a geometrical-topological descriptor. Computed directly on a molecular graph derived from handcrafted atomic features, the ECT enables the extraction of multiscale structural features, offering a novel way to represent and encode molecular shape in the feature space. We assess the predictive performance of this representation across nine benchmark regression datasets, all centered around predicting the inhibition constant $K_i$. In addition, we compare our proposed ECT-based representation against traditional molecular representations and methods, such as molecular fingerprints/descriptors and graph neural networks (GNNs). Our results show that our ECT-based representation achieves competitive performance, ranking among the best-performing methods on several datasets. More importantly, its combination with traditional representations, particularly with the AVALON fingerprint, significantly \emph{enhances predictive performance}, outperforming other methods on most datasets. These findings highlight the complementary value of multiscale topological information and its potential for being combined with established techniques. Our study suggests that hybrid approaches incorporating explicit shape information can lead to more informative and robust molecular representations, enhancing and opening new avenues in molecular machine learning tasks. To support reproducibility and foster open biomedical research, we provide open access to all experiments and code used in this work.

Victor Toscano-Duran, Sara Narteni, Alberto Carlevaro et al.

The recent adoption of artificial intelligence in robotics has driven the development of algorithms that enable autonomous systems to adapt to complex social environments. In particular, safe and efficient social navigation is a key challenge, requiring AI not only to avoid collisions and deadlocks but also to interact intuitively and predictably with its surroundings. Methods based on probabilistic models and the generation of conformal safety regions have shown promising results in defining safety regions with a controlled margin of error, primarily relying on classification approaches and explicit rules to describe collision-free navigation conditions. This work extends the existing perspective by investigating how topological features can contribute to the creation of explainable safety regions in social navigation scenarios, enabling the classification and characterization of different simulation behaviors. Rather than relying on behaviors parameters to generate safety regions, we leverage topological features through topological data analysis. We first utilize global rule-based classification to provide interpretable characterizations of different simulation behaviors, distinguishing between safe and unsafe scenarios based on topological properties. Next, we define safety regions, $S_\varepsilon$, representing zones in the topological feature space where collisions are avoided with a maximum classification error of $\varepsilon$. These regions are constructed using adjustable SVM classifiers and order statistics, ensuring a robust and scalable decision boundary. Our approach initially separates simulations with and without collisions, outperforming methods that not incorporate topological features. We further refine safety regions to ensure deadlock-free simulations and integrate both aspects to define a compliant simulation space that guarantees safe and efficient navigation.

Javier Perera-Lago, Víctor Toscano-Durán, Eduardo Paluzo-Hidalgo et al.

Machine learning algorithms are fundamental components of novel data-informed Artificial Intelligence architecture. In this domain, the imperative role of representative datasets is a cornerstone in shaping the trajectory of artificial intelligence (AI) development. Representative datasets are needed to train machine learning components properly. Proper training has multiple impacts: it reduces the final model's complexity, power, and uncertainties. In this paper, we investigate the reliability of the $\varepsilon$-representativeness method to assess the dataset similarity from a theoretical perspective for decision trees. We decided to focus on the family of decision trees because it includes a wide variety of models known to be explainable. Thus, in this paper, we provide a result guaranteeing that if two datasets are related by $\varepsilon$-representativeness, i.e., both of them have points closer than $\varepsilon$, then the predictions by the classic decision tree are similar. Experimentally, we have also tested that $\varepsilon$-representativeness presents a significant correlation with the ordering of the feature importance. Moreover, we extend the results experimentally in the context of unseen vehicle collision data for XGboost, a machine-learning component widely adopted for dealing with tabular data.

Victor Toscano-Duran, Rocio Gonzalez-Diaz, Miguel A. Gutiérrez-Naranjo

While artificial neural networks are known as universal approximators for continuous functions, many modern approaches rely on overparameterized architectures with high computational cost. In this work, we introduce the Barycentric Neural Network (BNN): a compact shallow architecture that encodes both structure and parameters through a fixed set of base points and their associated barycentric coordinates. We show that the BNN enables the exact representation of continuous piecewise linear functions (CPLFs), ensuring strict continuity across segments. Given that any continuous function on a compact domain can be uniformly approximated by CPLFs, the BNN emerges as a flexible and interpretable tool for function approximation. To enhance geometric fidelity in low-resource scenarios, such as those with few base points to create BNNs or limited training epochs, we propose length-weighted persistent entropy (LWPE): a stable variant of persistent entropy. Our approach integrates the BNN with a loss function based on LWPE to optimize the base points that define the BNN, rather than its internal parameters. Experimental results show that our approach achieves superior and faster approximation performance compared to standard losses (MSE, RMSE, MAE and LogCosh), offering a computationally sustainable alternative for function approximation.