Combining Deep Learning and Explainable AI for Toxicity Prediction of Chemical Compounds

The task here is to predict the toxicological activity of chemical compounds based on the Tox21 dataset, a benchmark in computational toxicology. After a domain-specific overview of chemical toxicity, we discuss current computational strategies, focusing on machine learning and deep learning. Several architectures are compared in terms of performance, robustness, and interpretability. This research introduces a novel image-based pipeline based on DenseNet121, which processes 2D graphical representations of chemical structures. Additionally, we employ Grad-CAM visualizations, an explainable AI technique, to interpret the model's predictions and highlight molecular regions contributing to toxicity classification. The proposed architecture achieves competitive results compared to traditional models, demonstrating the potential of deep convolutional networks in cheminformatics. Our findings emphasize the value of combining image-based representations with explainable AI methods to improve both predictive accuracy and model transparency in toxicology.

Detecting diabetic retinopathy severity through fundus images using an ensemble of classifiers

Diabetic retinopathy is an ocular condition that affects individuals with diabetes mellitus. It is a common complication of diabetes that can impact the eyes and lead to vision loss. One method for diagnosing diabetic retinopathy is the examination of the fundus of the eye. An ophthalmologist examines the back part of the eye, including the retina, optic nerve, and the blood vessels that supply the retina. In the case of diabetic retinopathy, the blood vessels in the retina deteriorate and can lead to bleeding, swelling, and other changes that affect vision. We proposed a method for detecting diabetic diabetic severity levels. First, a set of data-prerpocessing is applied to available data: adaptive equalisation, color normalisation, Gaussian filter, removal of the optic disc and blood vessels. Second, we perform image segmentation for relevant markers and extract features from the fundus images. Third, we apply an ensemble of classifiers and we assess the trust in the system.