arXiv subjects

Roberto Santana

Publications and source records attributed to Roberto Santana.

At least 19 recordsLinked to original sources

arXiv2026

DecNefSimulator: A Modular, Interpretable Framework for Decoded Neurofeedback Simulation Using Generative Models

Decoded Neurofeedback (DecNef) is a promising non-invasive approach to brain modulation with wide-ranging applications in neuromedicine and cognitive neuroscience. However, progress in DecNef research remains constrained by subject-dependent learning variability, reliance on indirect measures to quantify progress, and the high cost and time demands of experimentation. We present DecNefSimulator, a modular and interpretable simulation framework that formalizes DecNef as a machine learning problem. Beyond providing a virtual laboratory, DecNefSimulator enables researchers to model, analyze and understand neurofeedback dynamics. Using latent variable generative models as simulated participants, DecNefSimulator allows direct observation of internal cognitive states and systematic evaluation of how different protocol designs and subject characteristics influence learning. We demonstrate how this approach can (i) reproduce empirical phenomena of DecNef learning, (ii) identify conditions under which DecNef feedback fails to induce learning, and (iii) guide the design of more robust and reliable DecNef protocols in silico before human implementation. In summary, DecNefSimulator bridges computational modeling and cognitive neuroscience, offering a principled foundation for methodological innovation, robust protocol design, and ultimately, a deeper understanding of DecNef-based brain modulation.

q-bio.NC↗

arXiv2026

Gemini Embedding 2: A Native Multimodal Embedding Model from Gemini

We introduce Gemini Embedding 2, a native multimodal embedding model that allows embedding video, audio, image, and text modalities in a unified representation space. We leverage the multimodal capabilities of Gemini to produce embeddings for arbitrary combinations of interleaved inputs across all these modalities that generalize well across a wide variety of tasks. Applying large-scale contrastive learning in a multi-task multi-stage training setup, we achieve state-of-the-art performance on key embedding benchmarks including unimodal, cross-modal, and multimodal retrieval spanning a diverse set of tasks. We show that our embedding model demonstrates strong performance (with a score of 62.9 R@1 on MSCOCO, 68.8 NDCG@10 on Vatex, 69.9 on MTEB multilingual and 84.0 on MTEB Code) across a variety of tasks surpassing the performance of specialized models. These unified capabilities make Gemini Embedding 2 a promising candidate for downstream use cases such as RAG, recommendation and search. Furthermore, its robust zero-shot performance across distinct fields - from astronomy and bioscience to fine arts and the culinary arts - establishes it as a highly reliable, out-of-the-box representation even for specialized domains.

cs.CV↗

arXiv2025

PINN Balls: Scaling Second-Order Methods for PINNs with Domain Decomposition and Adaptive Sampling

Recent advances in Scientific Machine Learning have shown that second-order methods can enhance the training of Physics-Informed Neural Networks (PINNs), making them a suitable alternative to traditional numerical methods for Partial Differential Equations (PDEs). However, second-order methods induce large memory requirements, making them scale poorly with the model size. In this paper, we define a local Mixture of Experts (MoE) combining the parameter-efficiency of ensemble models and sparse coding to enable the use of second-order training. Our model -- \textsc{PINN Balls} -- also features a fully learnable domain decomposition structure, achieved through the use of Adversarial Adaptive Sampling (AAS), which adapts the DD to the PDE and its domain. \textsc{PINN Balls} achieves better accuracy than the state-of-the-art in scientific machine learning, while maintaining invaluable scalability properties and drawing from a sound theoretical background.

cs.LG↗

arXiv2025

Uncertainty-Aware Explanations Through Probabilistic Self-Explainable Neural Networks

The lack of transparency of Deep Neural Networks continues to be a limitation that severely undermines their reliability and usage in high-stakes applications. Promising approaches to overcome such limitations are Prototype-Based Self-Explainable Neural Networks (PSENNs), whose predictions rely on the similarity between the input at hand and a set of prototypical representations of the output classes, offering therefore a deep, yet transparent-by-design, architecture. In this paper, we introduce a probabilistic reformulation of PSENNs, called Prob-PSENN, which replaces point estimates for the prototypes with probability distributions over their values. This provides not only a more flexible framework for an end-to-end learning of prototypes, but can also capture the explanatory uncertainty of the model, which is a missing feature in previous approaches. In addition, since the prototypes determine both the explanation and the prediction, Prob-PSENNs allow us to detect when the model is making uninformed or uncertain predictions, and to obtain valid explanations for them. Our experiments demonstrate that Prob-PSENNs provide more meaningful and robust explanations than their non-probabilistic counterparts, while remaining competitive in terms of predictive performance, thus enhancing the explainability and reliability of the models.

cs.LG↗

arXiv2025

Benchmarking MOEAs for solving continuous multi-objective RL problems

Multi-objective reinforcement learning (MORL) addresses the challenge of simultaneously optimizing multiple, often conflicting, rewards, moving beyond the single-reward focus of conventional reinforcement learning (RL). This approach is essential for applications where agents must balance trade-offs between diverse goals, such as speed, energy efficiency, or stability, as a series of sequential decisions. This paper investigates the applicability and limitations of multi-objective evolutionary algorithms (MOEAs) in solving complex MORL problems. We assess whether these algorithms can effectively address the unique challenges posed by MORL and how MORL instances can serve as benchmarks to evaluate and improve MOEA performance. In particular, we propose a framework to characterize the features influencing MORL instance complexity, select representative MORL problems from the literature, and benchmark a suite of MOEAs alongside single-objective EAs using scalarized MORL formulations. Additionally, we evaluate the utility of existing multi-objective quality indicators in MORL scenarios, such as hypervolume conducting a comparison of the algorithms supported by statistical analysis. Our findings provide insights into the interplay between MORL problem characteristics and algorithmic effectiveness, highlighting opportunities for advancing both MORL research and the design of evolutionary algorithms.

cs.NE↗

arXiv2025

Offline reinforcement learning for job-shop scheduling problems

Recent advances in deep learning have shown significant potential for solving combinatorial optimization problems in real-time. Unlike traditional methods, deep learning can generate high-quality solutions efficiently, which is crucial for applications like routing and scheduling. However, existing approaches like deep reinforcement learning (RL) and behavioral cloning have notable limitations, with deep RL suffering from slow learning and behavioral cloning relying solely on expert actions, which can lead to generalization issues and neglect of the optimization objective. This paper introduces a novel offline RL method designed for combinatorial optimization problems with complex constraints, where the state is represented as a heterogeneous graph and the action space is variable. Our approach encodes actions in edge attributes and balances expected rewards with the imitation of expert solutions. We demonstrate the effectiveness of this method on job-shop scheduling and flexible job-shop scheduling benchmarks, achieving superior performance compared to state-of-the-art techniques.

cs.LG↗

arXiv2025

Self-Evaluation for Job-Shop Scheduling

Combinatorial optimization problems, such as scheduling and route planning, are crucial in various industries but are computationally intractable due to their NP-hard nature. Neural Combinatorial Optimization methods leverage machine learning to address these challenges but often depend on sequential decision-making, which is prone to error accumulation as small mistakes propagate throughout the process. Inspired by self-evaluation techniques in Large Language Models, we propose a novel framework that generates and evaluates subsets of assignments, moving beyond traditional stepwise approaches. Applied to the Job-Shop Scheduling Problem, our method integrates a heterogeneous graph neural network with a Transformer to build a policy model and a self-evaluation function. Experimental validation on challenging, well-known benchmarks demonstrates the effectiveness of our approach, surpassing state-of-the-art methods.

cs.LG↗

arXiv2025

Domain Adaptation-Enhanced Searchlight: Enabling classification of brain states from visual perception to mental imagery

In cognitive neuroscience and brain-computer interface research, accurately predicting imagined stimuli is crucial. This study investigates the effectiveness of Domain Adaptation (DA) in enhancing imagery prediction using primarily visual data from fMRI scans of 18 subjects. Initially, we train a baseline model on visual stimuli to predict imagined stimuli, utilizing data from 14 brain regions. We then develop several models to improve imagery prediction, comparing different DA methods. Our results demonstrate that DA significantly enhances imagery prediction in binary classification on our dataset, as well as in multiclass classification on a publicly available dataset. We then conduct a DA-enhanced searchlight analysis, followed by permutation-based statistical tests to identify brain regions where imagery decoding is consistently above chance across subjects. Our DA-enhanced searchlight predicts imagery contents in a highly distributed set of brain regions, including the visual cortex and the frontoparietal cortex, thereby outperforming standard cross-domain classification methods. The complete code and data for this paper have been made openly available for the use of the scientific community.

cs.LG↗

arXiv2024

Optimal synthesis embeddings

In this paper we introduce a word embedding composition method based on the intuitive idea that a fair embedding representation for a given set of words should satisfy that the new vector will be at the same distance of the vector representation of each of its constituents, and this distance should be minimized. The embedding composition method can work with static and contextualized word representations, it can be applied to create representations of sentences and learn also representations of sets of words that are not necessarily organized as a sequence. We theoretically characterize the conditions for the existence of this type of representation and derive the solution. We evaluate the method in data augmentation and sentence classification tasks, investigating several design choices of embeddings and composition methods. We show that our approach excels in solving probing tasks designed to capture simple linguistic features of sentences.

cs.CL↗

arXiv2024

Identifying phase transitions in physical systems with neural networks: a neural architecture search perspective

The use of machine learning algorithms to investigate phase transitions in physical systems is a valuable way to better understand the characteristics of these systems. Neural networks have been used to extract information of phases and phase transitions directly from many-body configurations. However, one limitation of neural networks is that they require the definition of the model architecture and parameters previous to their application, and such determination is itself a difficult problem. In this paper, we investigate for the first time the relationship between the accuracy of neural networks for information of phases and the network configuration (that comprises the architecture and hyperparameters). We formulate the phase analysis as a regression task, address the question of generating data that reflects the different states of the physical system, and evaluate the performance of neural architecture search for this task. After obtaining the optimized architectures, we further implement smart data processing and analytics by means of neuron coverage metrics, assessing the capability of these metrics to estimate phase transitions. Our results identify the neuron coverage metric as promising for detecting phase transitions in physical systems.

cs.NE↗

arXiv2024

Leveraging Constraint Programming in a Deep Learning Approach for Dynamically Solving the Flexible Job-Shop Scheduling Problem

Recent advancements in the flexible job-shop scheduling problem (FJSSP) are primarily based on deep reinforcement learning (DRL) due to its ability to generate high-quality, real-time solutions. However, DRL approaches often fail to fully harness the strengths of existing techniques such as exact methods or constraint programming (CP), which can excel at finding optimal or near-optimal solutions for smaller instances. This paper aims to integrate CP within a deep learning (DL) based methodology, leveraging the benefits of both. In this paper, we introduce a method that involves training a DL model using optimal solutions generated by CP, ensuring the model learns from high-quality data, thereby eliminating the need for the extensive exploration typical in DRL and enhancing overall performance. Further, we integrate CP into our DL framework to jointly construct solutions, utilizing DL for the initial complex stages and transitioning to CP for optimal resolution as the problem is simplified. Our hybrid approach has been extensively tested on three public FJSSP benchmarks, demonstrating superior performance over five state-of-the-art DRL approaches and a widely-used CP solver. Additionally, with the objective of exploring the application to other combinatorial optimization problems, promising preliminary results are presented on applying our hybrid approach to the traveling salesman problem, combining an exact method with a well-known DRL method.

cs.AI↗

arXiv2024

Solving the flexible job-shop scheduling problem through an enhanced deep reinforcement learning approach

In scheduling problems common in the industry and various real-world scenarios, responding in real-time to disruptive events is essential. Recent methods propose the use of deep reinforcement learning (DRL) to learn policies capable of generating solutions under this constraint. The objective of this paper is to introduce a new DRL method for solving the flexible job-shop scheduling problem, particularly for large instances. The approach is based on the use of heterogeneous graph neural networks to a more informative graph representation of the problem. This novel modeling of the problem enhances the policy's ability to capture state information and improve its decision-making capacity. Additionally, we introduce two novel approaches to enhance the performance of the DRL approach: the first involves generating a diverse set of scheduling policies, while the second combines DRL with dispatching rules (DRs) constraining the action space. Experimental results on two public benchmarks show that our approach outperforms DRs and achieves superior results compared to three state-of-the-art DRL methods, particularly for large instances.

cs.AI↗

arXiv2023

On the Generalization of PINNs outside the training domain and the Hyperparameters influencing it

Physics-Informed Neural Networks (PINNs) are Neural Network architectures trained to emulate solutions of differential equations without the necessity of solution data. They are currently ubiquitous in the scientific literature due to their flexible and promising settings. However, very little of the available research provides practical studies that aim for a better quantitative understanding of such architecture and its functioning. In this paper, we perform an empirical analysis of the behavior of PINN predictions outside their training domain. The primary goal is to investigate the scenarios in which a PINN can provide consistent predictions outside the training area. Thereinafter, we assess whether the algorithmic setup of PINNs can influence their potential for generalization and showcase the respective effect on the prediction. The results obtained in this study returns insightful and at times counterintuitive perspectives which can be highly relevant for architectures which combines PINNs with domain decomposition and/or adaptive training strategies.

cs.LG↗

arXiv2023

When and How to Fool Explainable Models (and Humans) with Adversarial Examples

Reliable deployment of machine learning models such as neural networks continues to be challenging due to several limitations. Some of the main shortcomings are the lack of interpretability and the lack of robustness against adversarial examples or out-of-distribution inputs. In this exploratory review, we explore the possibilities and limits of adversarial attacks for explainable machine learning models. First, we extend the notion of adversarial examples to fit in explainable machine learning scenarios, in which the inputs, the output classifications and the explanations of the model's decisions are assessed by humans. Next, we propose a comprehensive framework to study whether (and how) adversarial examples can be generated for explainable models under human assessment, introducing and illustrating novel attack paradigms. In particular, our framework considers a wide range of relevant yet often ignored factors such as the type of problem, the user expertise or the objective of the explanations, in order to identify the attack strategies that should be adopted in each scenario to successfully deceive the model (and the human). The intention of these contributions is to serve as a basis for a more rigorous and realistic study of adversarial examples in the field of explainable machine learning.

cs.LG↗

arXiv2023

Structural Restricted Boltzmann Machine for image denoising and classification

Restricted Boltzmann Machines are generative models that consist of a layer of hidden variables connected to another layer of visible units, and they are used to model the distribution over visible variables. In order to gain a higher representability power, many hidden units are commonly used, which, in combination with a large number of visible units, leads to a high number of trainable parameters. In this work we introduce the Structural Restricted Boltzmann Machine model, which taking advantage of the structure of the data in hand, constrains connections of hidden units to subsets of visible units in order to reduce significantly the number of trainable parameters, without compromising performance. As a possible area of application, we focus on image modelling. Based on the nature of the images, the structure of the connections is given in terms of spatial neighbourhoods over the pixels of the image that constitute the visible variables of the model. We conduct extensive experiments on various image domains. Image denoising is evaluated with corrupted images from the MNIST dataset. The generative power of our models is compared to vanilla RBMs, as well as their classification performance, which is assessed with five different image domains. Results show that our proposed model has a faster and more stable training, while also obtaining better results compared to an RBM with no constrained connections between its visible and hidden units.

cs.CV↗

arXiv2023

Neuroevolutionary algorithms driven by neuron coverage metrics for semi-supervised classification

In some machine learning applications the availability of labeled instances for supervised classification is limited while unlabeled instances are abundant. Semi-supervised learning algorithms deal with these scenarios and attempt to exploit the information contained in the unlabeled examples. In this paper, we address the question of how to evolve neural networks for semi-supervised problems. We introduce neuroevolutionary approaches that exploit unlabeled instances by using neuron coverage metrics computed on the neural network architecture encoded by each candidate solution. Neuron coverage metrics resemble code coverage metrics used to test software, but are oriented to quantify how the different neural network components are covered by test instances. In our neuroevolutionary approach, we define fitness functions that combine classification accuracy computed on labeled examples and neuron coverage metrics evaluated using unlabeled examples. We assess the impact of these functions on semi-supervised problems with a varying amount of labeled instances. Our results show that the use of neuron coverage metrics helps neuroevolution to become less sensitive to the scarcity of labeled data, and can lead in some cases to a more robust generalization of the learned classifiers.

cs.NE↗

arXiv2023

Extending Adversarial Attacks to Produce Adversarial Class Probability Distributions

Despite the remarkable performance and generalization levels of deep learning models in a wide range of artificial intelligence tasks, it has been demonstrated that these models can be easily fooled by the addition of imperceptible yet malicious perturbations to natural inputs. These altered inputs are known in the literature as adversarial examples. In this paper, we propose a novel probabilistic framework to generalize and extend adversarial attacks in order to produce a desired probability distribution for the classes when we apply the attack method to a large number of inputs. This novel attack paradigm provides the adversary with greater control over the target model, thereby exposing, in a wide range of scenarios, threats against deep learning models that cannot be conducted by the conventional paradigms. We introduce four different strategies to efficiently generate such attacks, and illustrate our approach by extending multiple adversarial attack algorithms. We also experimentally validate our approach for the spoken command classification task and the Tweet emotion classification task, two exemplary machine learning problems in the audio and text domain, respectively. Our results demonstrate that we can closely approximate any probability distribution for the classes while maintaining a high fooling rate and even prevent the attacks from being detected by label-shift detection methods.

cs.LG↗

arXiv2022

Redefining Neural Architecture Search of Heterogeneous Multi-Network Models by Characterizing Variation Operators and Model Components

With neural architecture search methods gaining ground on manually designed deep neural networks -even more rapidly as model sophistication escalates-, the research trend shifts towards arranging different and often increasingly complex neural architecture search spaces. In this conjuncture, delineating algorithms which can efficiently explore these search spaces can result in a significant improvement over currently used methods, which, in general, randomly select the structural variation operator, hoping for a performance gain. In this paper, we investigate the effect of different variation operators in a complex domain, that of multi-network heterogeneous neural models. These models have an extensive and complex search space of structures as they require multiple sub-networks within the general model in order to answer to different output types. From that investigation, we extract a set of general guidelines, whose application is not limited to that particular type of model, and are useful to determine the direction in which an architecture optimization method could find the largest improvement. To deduce the set of guidelines, we characterize both the variation operators, according to their effect on the complexity and performance of the model; and the models, relying on diverse metrics which estimate the quality of the different parts composing it.

cs.NE↗