Jiye Kim

Jiye Kim, Seungbeom Lee, Dongwoo Kim et al.

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold: (a) demonstrating the usefulness of incorporating substructures to node-wise features from molecules, (b) designing two branch networks consisting of a transformer and a graph neural network so that the networks fused with asymmetric attention, and (c) not requiring heuristic features and computationally-expensive information from molecules. Using 1.8 million molecules collected from ChEMBL and PubChem database, we pretrain our network to learn a general representation of molecules with minimal supervision. The experimental results show that our pretrained network achieves competitive performance on 11 downstream tasks for molecular property prediction.

SiYeoul Lee, SeonHo Kim, Minkyung Seo et al.

This study introduces a motion-based learning network with a global-local self-attention module (MoGLo-Net) to enhance 3D reconstruction in handheld photoacoustic and ultrasound (PAUS) imaging. Standard PAUS imaging is often limited by a narrow field of view and the inability to effectively visualize complex 3D structures. The 3D freehand technique, which aligns sequential 2D images for 3D reconstruction, faces significant challenges in accurate motion estimation without relying on external positional sensors. MoGLo-Net addresses these limitations through an innovative adaptation of the self-attention mechanism, which effectively exploits the critical regions, such as fully-developed speckle area or high-echogenic tissue area within successive ultrasound images to accurately estimate motion parameters. This facilitates the extraction of intricate features from individual frames. Additionally, we designed a patch-wise correlation operation to generate a correlation volume that is highly correlated with the scanning motion. A custom loss function was also developed to ensure robust learning with minimized bias, leveraging the characteristics of the motion parameters. Experimental evaluations demonstrated that MoGLo-Net surpasses current state-of-the-art methods in both quantitative and qualitative performance metrics. Furthermore, we expanded the application of 3D reconstruction technology beyond simple B-mode ultrasound volumes to incorporate Doppler ultrasound and photoacoustic imaging, enabling 3D visualization of vasculature. The source code for this study is publicly available at: https://github.com/guhong3648/US3D