Eduardo Soares

Ziyang Zhang, Plamen Angelov, Eduardo Soares et al.

Earth observation is fundamental for a range of human activities including flood response as it offers vital information to decision makers. Semantic segmentation plays a key role in mapping the raw hyper-spectral data coming from the satellites into a human understandable form assigning class labels to each pixel. In this paper, we introduce a prototype-based interpretable deep semantic segmentation (IDSS) method, which is highly accurate as well as interpretable. Its parameters are in orders of magnitude less than the number of parameters used by deep networks such as U-Net and are clearly interpretable by humans. The proposed here IDSS offers a transparent structure that allows users to inspect and audit the algorithm's decision. Results have demonstrated that IDSS could surpass other algorithms, including U-Net, in terms of IoU (Intersection over Union) total water and Recall total water. We used WorldFloods data set for our experiments and plan to use the semantic segmentation results combined with masks for permanent water to detect flood events.

Eduardo Soares, Emilio Vital Brazil, Karen Fiorela Aquino Gutierrez et al.

We present a novel multimodal language model approach for predicting molecular properties by combining chemical language representation with physicochemical features. Our approach, MULTIMODAL-MOLFORMER, utilizes a causal multistage feature selection method that identifies physicochemical features based on their direct causal effect on a specific target property. These causal features are then integrated with the vector space generated by molecular embeddings from MOLFORMER. In particular, we employ Mordred descriptors as physicochemical features and identify the Markov blanket of the target property, which theoretically contains the most relevant features for accurate prediction. Our results demonstrate a superior performance of our proposed approach compared to existing state-of-the-art algorithms, including the chemical language-based MOLFORMER and graph neural networks, in predicting complex tasks such as biodegradability and PFAS toxicity estimation. Moreover, we demonstrate the effectiveness of our feature selection method in reducing the dimensionality of the Mordred feature space while maintaining or improving the model's performance. Our approach opens up promising avenues for future research in molecular property prediction by harnessing the synergistic potential of both chemical language and physicochemical features, leading to enhanced performance and advancements in the field.

Eduardo Soares, Akihiro Kishimoto, Emilio Vital Brazil et al.

Pre-trained Language Models have emerged as promising tools for predicting molecular properties, yet their development is in its early stages, necessitating further research to enhance their efficacy and address challenges such as generalization and sample efficiency. In this paper, we present a multi-view approach that combines latent spaces derived from state-of-the-art chemical models. Our approach relies on two pivotal elements: the embeddings derived from MHG-GNN, which represent molecular structures as graphs, and MoLFormer embeddings rooted in chemical language. The attention mechanism of MoLFormer is able to identify relations between two atoms even when their distance is far apart, while the GNN of MHG-GNN can more precisely capture relations among multiple atoms closely located. In this work, we demonstrate the superior performance of our proposed multi-view approach compared to existing state-of-the-art methods, including MoLFormer-XL, which was trained on 1.1 billion molecules, particularly in intricate tasks such as predicting clinical trial drug toxicity and inhibiting HIV replication. We assessed our approach using six benchmark datasets from MoleculeNet, where it outperformed competitors in five of them. Our study highlights the potential of latent space fusion and feature integration for advancing molecular property prediction. In this work, we use small versions of MHG-GNN and MoLFormer, which opens up an opportunity for further improvement when our approach uses a larger-scale dataset.

Emilio Vital Brazil, Eduardo Soares, Lucas Villa Real et al.

Data is a critical element in any discovery process. In the last decades, we observed exponential growth in the volume of available data and the technology to manipulate it. However, data is only practical when one can structure it for a well-defined task. For instance, we need a corpus of text broken into sentences to train a natural language machine-learning model. In this work, we will use the token \textit{dataset} to designate a structured set of data built to perform a well-defined task. Moreover, the dataset will be used in most cases as a blueprint of an entity that at any moment can be stored as a table. Specifically, in science, each area has unique forms to organize, gather and handle its datasets. We believe that datasets must be a first-class entity in any knowledge-intensive process, and all workflows should have exceptional attention to datasets' lifecycle, from their gathering to uses and evolution. We advocate that science and engineering discovery processes are extreme instances of the need for such organization on datasets, claiming for new approaches and tooling. Furthermore, these requirements are more evident when the discovery workflow uses artificial intelligence methods to empower the subject-matter expert. In this work, we discuss an approach to bringing datasets as a critical entity in the discovery process in science. We illustrate some concepts using material discovery as a use case. We chose this domain because it leverages many significant problems that can be generalized to other science fields.

Eduardo Soares, Emilio Vital Brazil, Victor Shirasuna et al.

We present PDE-FM, a modular foundation model for physics-informed machine learning that unifies spatial, spectral, and temporal reasoning across heterogeneous partial differential equation (PDE) systems. PDE-FM combines spatial-spectral tokenization, physics-aware conditioning, and a Mamba-based state-space backbone with an operator-theoretic decoder, enabling scalable and data-efficient modeling of complex physical dynamics. In contrast to task-specific neural operators, PDE-FM is pretrained once on diverse PDE datasets and can be transferred to new physical regimes without architectural or data-specific modifications. Evaluated on twelve 2D and 3D datasets from The Well benchmark - spanning hydrodynamic, radiative, elastic, and astrophysical phenomena - PDE-FM achieves state-of-the-art accuracy in six domains, reducing mean VRMSE by 46% relative to prior operator-learning baselines. The model demonstrates robust cross-physics generalization, excelling in turbulent and radiative systems while maintaining strong performance in linear and steady-state regimes. These results suggest that large-scale pretraining across diverse physical processes can yield transferable representations of dynamics, marking a step toward unified, foundation-level surrogates for multi-physics simulation and scientific discovery.

Plamen Angelov, Eduardo Soares

In this paper we introduce the DMR -- a prototype-based method and network architecture for deep learning which is using a decision tree (DT)-based inference and synthetic data to balance the classes. It builds upon the recently introduced xDNN method addressing more complex multi-class problems, specifically when classes are highly imbalanced. DMR moves away from a direct decision based on all classes towards a layered DT of pair-wise class comparisons. In addition, it forces the prototypes to be balanced between classes regardless of possible class imbalances of the training data. It has two novel mechanisms, namely i) using a DT to determine the winning class label, and ii) balancing the classes by synthesizing data around the prototypes determined from the available training data. As a result, we improved significantly the performance of the resulting fully explainable DNN as evidenced by the best reported result on the well know benchmark problem Caltech-101 surpassing our own recently published "world record". Furthermore, we also achieved another "world record" for another very hard benchmark problem, namely Caltech-256 as well as surpassed the results of other approaches on Faces-1999 problem. In summary, we propose a new approach specifically advantageous for imbalanced multi-class problems that achieved two world records on well known hard benchmark problems and the best result on another problem in terms of accuracy. Moreover, DMR offers full explainability, does not require GPUs and can continue to learn from new data by adding new prototypes preserving the previous ones but not requiring full retraining.