With Cardiovascular Diseases on the rise around the world, Electrocardiograms (ECGs) play a crucial role in their diagnosis owing to their non-invasive nature and simplicity. Medical professionals typically use 12-lead ECGs for medical analysis but gathering 12-lead ECG data is an arduous task outside clinical setting. Modern wearables can collect an ECG with fewer leads than the standard 12 leads. However, medical professionals and conventional ECG analysis software find this reduced lead set data challenging to interpret. By using the reduced lead set data to create standard 12-lead ECG data, ECG reconstruction can solve this issue. This paper proposes a novel single-lead to multi-lead ECG reconstruction solution using a modified Attention U-net framework. Using only the lead II of ECG, our model is able to reproduce the other 11 leads of conventional 12-lead ECG with a Pearson correlation, Mean square error and R-squared value of 0.805, 0.0122 and 0.639, respectively. Further, a single combined model is used to reconstruct all 11 leads simultaneously, improving performance and simultaneously reducing the computational resources needed for training compared to current literature in the field. In comparison to previous works, which only reconstruct small ECG segments, our model is trained to reconstruct longer 10-second ECG signals. We demonstrate our model's ability for real-life utilisation using a cardiovascular disease classification task. A deep learning model was trained for multi-disease classification on actual 12-lead ECG data and was tested on both original and reconstructed 12-lead ECG signals. The classification accuracies for the original and reconstructed signals were comparable, portraying that our reconstruction model can preserve diagnostically relevant artefacts in its reconstructed signals. This work provides a new promising solution in the field of single-lead ECG reconstruction, taking us a step closer to bridging the divide between reduced lead set data and existing 12-lead ECG end users like clinicians and automatic ECG classifiers.

X-rays diagnose numerous thoracic diseases; however, accurate pathology detection requires trained radiologists. The number of available experts may impede population-level patient care, delaying medical action. State-of-the-art (SOTA) machine learning methods categorize chest X-rays across numerous diseases well but do not always account for explainability. Interpretability assessments rarely focus on the conciseness and anatomical correctness of Class Activation Mapping outcomes. These models are not accurate or dependable when tested on different datasets of the same modality. They are not used because their predicted performance is not explainable. This work introduces a self-supervised and weakly supervised pretraining pipeline with an auxiliary loss and supervised fine-tuning that retains performance across datasets. We use the Chest X-ray14 (NIH CXR) dataset for pre-training and CheXpert for fine-tuning. Our model is evaluated on chest X-ray classification tasks but is relevant to other imaging modalities and workloads. Our model outperforms supervised SOTA models on the downstream dataset in categorizing chest X-rays across 14 findings, improving Intersection over Union by 31% on the NIH CXR dataset. Our trained model offers compact, accurate, and interpretable pretrained representations to highlight anatomical sites with limited bounding box annotations.

Facilitating the discovery of drugs by combining diverse compounds is becoming prevalent, especially for treating complex diseases like cancers and HIV. A drug is a chemical compound structure and any sub-structure of a chemical compound is designated as a fragment. A chemical compound or a fragment can be modeled as a graph structure. Given a set of chemical compounds and their corresponding large set of fragments modeled as graph structures, we address the problem of identifying potential combinations of diverse chemical compounds, which cover a certain percentage of the set of fragments. In this regard, the key contributions of this work are three-fold: First, we introduce the notion of Graph Transactional Coverage Patterns (GTCPs) for any given graph transactional dataset. Second, we propose an efficient model and framework for extracting GTCPs from a given graph transactional dataset. Third, we conduct an extensive performance study using three real datasets to demonstrate that it is indeed feasible to efficiently extract GTCPs using our proposed GTCP-extraction framework. We also demonstrate the effectiveness of the GTCP-extraction framework through a case study in computer-aided drug design.

Early detection of cardiovascular diseases is crucial for effective treatment and an electrocardiogram (ECG) is pivotal for diagnosis. The accuracy of Deep Learning based methods for ECG signal classification has progressed in recent years to reach cardiologist-level performance. In clinical settings, a cardiologist makes a diagnosis based on the standard 12-channel ECG recording. Automatic analysis of ECG recordings from a multiple-channel perspective has not been given enough attention, so it is essential to analyze an ECG recording from a multiple-channel perspective. We propose a model that leverages the multiple-channel information available in the standard 12-channel ECG recordings and learns patterns at the beat, rhythm, and channel level. The experimental results show that our model achieved a macro-averaged ROC-AUC score of 0.9216, mean accuracy of 88.85% and a maximum F1 score of 0.8057 on the PTB-XL dataset. The attention visualization results from the interpretable model are compared against the cardiologist’s guidelines to validate the correctness and usability.

Solubility of drug molecules is related to pharmacokinetic properties such as absorption and distribution, which affects the amount of drug that is available in the body for its action. Computational or experimental evaluation of solvation free energies of drug-like molecules/solute that quantify solubilities is an arduous task and hence development of reliable computationally tractable models is sought after in drug discovery tasks in pharmaceutical industry. Here, we report a novel method based on graph neural network to predict solvation free energies. Previous studies considered only the solute for solvation free energy prediction and ignored the nature of the solvent, limiting their practical applicability. The proposed model is an end-to-end framework comprising three phases namely, message passing, interaction and prediction phases. In the first phase, message passing neural network was used to compute inter-atomic interaction within both solute and solvent molecules represented as molecular graphs. In the interaction phase, features from the preceding step is used to calculate a solute-solvent interaction map, since the solvation free energy depends on how (un)favorable the solute and solvent molecules interact with each other. The calculated interaction map that captures the solute-solvent interactions along with the features from the message passing phase is used to predict the solvation free energies in the final phase. The model predicts solvation free energies involving a large number of solvents with high accuracy. We also show that the interaction map captures the electronic and steric factors that govern the solubility of drug-like molecules and hence is chemically interpretable.