arXiv subjects

Didier Barradas-Bautista

Publications and source records attributed to Didier Barradas-Bautista.

4 recordsLinked to original sources

arXiv2026

Multi-Objective Molecular Generation with Frequency-Controlled Evolutionary Dynamics

Molecule generation methods that leverage generative models have been successfully applied to drug discovery. However, they often require extensive pre-training, suffer statistical biases in the training data, and might suffer from limited interpretability of generated chemical structures. In this work, we introduce SpectralMol, an algorithm based on evolutionary computation that processes chemical structures as a compact matrix of Fourier coefficients, projected onto a fixed basis to generate position-wise latent vectors for SELFIES decoding. The NSGA-II algorithm enforces diversity and enable separate objective functions rather than collapsed objectives into a scalar reward. The quality of the algorithm was tested against standardized benchmarks. The results show comparable aggregate benchmark performance with a task-dependent profile: SpectralMol is strongest on several multi-parameter optimization tasks. The same benchmark was used to perform an ablation study to demonstrate the advantages of a structured latent matrix. Finally, method was tested on a realistic ClpP-targeted drug-discovery benchmark, comparing it with the reinforcement-learning-based model under a fixed oracle-call budget. SpectralMol generates more docking hits and more diverse scaffolds while maintaining competitive physicochemical properties. The representation adopted in this work can cleanly separates scaffold-level modifications from localized substructure variations, as the former occur with perturbations of low-frequency Fourier modes and the latter with perturbations of high-frequency Fourier modes. The results support the evidence that frequency-controlled evolutionary dynamics provide an interpretable, efficient, and training-free route to multi-objective molecular design.

cs.NE↗

arXiv2026

Real-time control of multiphase processes with learned operators

Multiphase flows frequently occur naturally and in manufactured devices. Controlling such phenomena is extremely challenging due to the strongly non-linear dynamics, rapid phase transitions, and the limited spatial and temporal resolution of available sensors, which can lead to significant inaccuracies in predicting and managing these flows. In most cases, numerical models are the only way to access high spatial and temporal resolution data to an extent that allows for fine control. While embedding numerical models in control algorithms could enable fine control of multiphase processes, the significant computational burden currently limits their practical application. This work proposes a surrogate-assisted model predictive control (MPC) framework for regulating multiphase processes using learned operators. A Fourier Neural Operator (FNO) is trained to forecast the spatiotemporal evolution of a phase-indicator field (the volume fraction) over a finite horizon from a short history of recent states and a candidate actuation signal. The neural operator surrogate is then iteratively called during the optimisation process to identify the optimal control variable. To illustrate the approach, we solve an optimal control problem (OCP) on a two-phase Eulerian bubble column. Here, the controller tracks piecewise-constant liquid level setpoints by adjusting the gas flow rate introduced into the system. The results we obtained indicate that field-level forecasting with FNOs are well suited for closed-loop optimization since they have relatively low evaluation cost. The latter provide a practical route toward MPC for fast multiphase unit operations and a foundation for future extensions to partial observability and physics-informed operator learning.

physics.flu-dyn↗

arXiv2026

ForamDeepSlice: A High-Accuracy Deep Learning Framework for Foraminifera Species Classification from 2D Micro-CT Slices

This study presents a comprehensive deep learning pipeline for the automated classification of foraminifera species using 2D micro-CT slices derived from 3D scans. We curated a scientifically rigorous dataset of 97 micro-CT scanned specimens spanning 27 species, from which we selected 12 representative species with sufficient specimen counts (at least four 3D models each) for robust classification. To ensure methodological integrity and prevent data leakage, we employed specimen-level data splitting, resulting in 109,617 high-quality 2D slices (44,103 for training, 14,046 for validation, and 51,468 for testing). We evaluated seven state-of-the-art 2D convolutional neural network (CNN) architectures using transfer learning. Our final ensemble model, ForamDeepSlice (FDS), combining ConvNeXt-Large and EfficientNetV2-Small, achieved a test accuracy of 95.64%, with a top-3 accuracy of 99.6% and an area under the ROC curve (AUC) of 0.998 across all species. To facilitate practical deployment, we developed an interactive advanced dashboard that supports real-time slice classification and 3D slice matching using advanced similarity metrics, including SSIM, NCC, and the Dice coefficient. This work establishes new benchmarks for AI-assisted micropaleontological identification and provides a fully reproducible framework for foraminifera classification research, bridging the gap between deep learning and applied geosciences.

cs.CV↗

arXiv2018

Unraveling Go gaming nature by Ising Hamiltonian and common fate graphs: tactics and statistics

Go gaming is a struggle between adversaries, black and white simple stones, and aim to control the most Go board territory for success. Rules are simple but Go game fighting is highly intricate. Stones placement and interaction on board is random-appearance, likewise interaction phenomena among basic elements in physics thermodynamics, chemistry, biology, or social issues. We model the Go game dynamic employing an Ising model energy function, whose interaction coefficients reflect the application of rules and tactics to build long-term strategies. At any step of the game, the energy function of the model assesses the control and strength of a player over the board. A close fit between predictions of the model with actual game's scores is obtained. AlphaGo computer is the current top Go player, but its behavior does not wholly reveal the Go gaming nature. The Ising function allows for precisely model the stochastic evolutions of Go gaming patterns, so, to advance the understanding on Go own-dynamic -beyond the player`s abilities. The analysis of the frequency and combination of tactics shows the formation of patterns in the groups of stones during a game, regarding the turn of each player, or if human or computer adversaries are confronted.

cs.AI↗