Identifying the kind behind SMILES-anatomical therapeutic chemical classification using structure-only representations.

Anatomical Therapeutic Chemical (ATC) classification for compounds/drugs plays an important role in drug development and basic research. However, previous methods depend on interactions extracted from STITCH dataset which may make it depend on lab experiments. We present a pilot study to explore the possibility of conducting the ATC prediction solely based on the molecular structures. The motivation is to eliminate the reliance on the costly lab experiments so that the characteristics of a drug can be pre-assessed for better decision-making and effort-saving before the actual development. To this end, we construct a new benchmark consisting of 4545 compounds which is with larger scale than the one used in previous study. A light-weight prediction model is proposed. The model is with better explainability in the sense that it is consists of a straightforward tokenization that extracts and embeds statistically and physicochemically meaningful tokens, and a deep network backed by a set of pyramid kernels to capture multi-resolution chemical structural characteristics. Its efficacy has been validated in the experiments where it outperforms the state-of-the-art methods by 15.53% in accuracy and by 69.66% in terms of efficiency. We make the benchmark dataset, source code and web server open to ease the reproduction of this study.

Deep Collocative Learning for Immunofixation Electrophoresis Image Analysis.

Immunofixation Electrophoresis (IFE) analysis is of great importance to the diagnosis of Multiple Myeloma, which is among the top-9 cancer killers in the United States, but has rarely been studied in the context of deep learning. Two possible reasons are: 1) the recognition of IFE patterns is dependent on the co-location of bands that forms a binary relation, different from the unary relation (visual features to label) that deep learning is good at modeling; 2) deep classification models may perform with high accuracy for IFE recognition but is not able to provide firm evidence (where the co-location patterns are) for its predictions, rendering difficulty for technicians to validate the results. We propose to address these issues with collocative learning, in which a collocative tensor has been constructed to transform the binary relations into unary relations that are compatible with conventional deep networks, and a location-label-free method that utilizes the Grad-CAM saliency map for evidence backtracking has been proposed for accurate localization. In addition, we have proposed Coached Attention Gates that can regulate the inference of the learning to be more consistent with human logic and thus support the evidence backtracking. The experimental results show that the proposed method has obtained a performance gain over its base model ResNet18 by 741.30% in IoU and also outperformed popular deep networks of DenseNet, CBAM, and Inception-v3.