Hui Yu

Yili Chen, Zhengyu Li, Zheng Wan et al.

AI-driven drug design relies significantly on predicting molecular properties, which is a complex task. In current approaches, the most commonly used feature representations for training deep neural network models are based on SMILES and molecular graphs. While these methods are concise and efficient, they have limitations in capturing complex spatial information. Recently, researchers have recognized the importance of incorporating three-dimensional information of molecular structures into models. However, capturing spatial information requires the introduction of additional units in the generator, bringing additional design and computational costs. Therefore, it is necessary to develop a method for predicting molecular properties that effectively combines spatial structural information while maintaining the simplicity and efficiency of graph neural networks. In this work, we propose an embedding approach CTAGE, utilizing $k$-hop discrete Ricci curvature to extract structural insights from molecular graph data. This effectively integrates spatial structural information while preserving the training complexity of the network. Experimental results indicate that introducing node curvature significantly improves the performance of current graph neural network frameworks, validating that the information from k-hop node curvature effectively reflects the relationship between molecular structure and function.

Adarsh Bhandary Panambur, Hui Yu, Sheethal Bhat et al.

The assessment of breast density is crucial in the context of breast cancer screening, especially in populations with a higher percentage of dense breast tissues. This study introduces a novel data augmentation technique termed Attention-Guided Erasing (AGE), devised to enhance the downstream classification of four distinct breast density categories in mammography following the BI-RADS recommendation in the Vietnamese cohort. The proposed method integrates supplementary information during transfer learning, utilizing visual attention maps derived from a vision transformer backbone trained using the self-supervised DINO method. These maps are utilized to erase background regions in the mammogram images, unveiling only the potential areas of dense breast tissues to the network. Through the incorporation of AGE during transfer learning with varying random probabilities, we consistently surpass classification performance compared to scenarios without AGE and the traditional random erasing transformation. We validate our methodology using the publicly available VinDr-Mammo dataset. Specifically, we attain a mean F1-score of 0.5910, outperforming values of 0.5594 and 0.5691 corresponding to scenarios without AGE and with random erasing (RE), respectively. This superiority is further substantiated by t-tests, revealing a p-value of p<0.0001, underscoring the statistical significance of our approach.