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Synthetic Data from Diffusion Models Improve Drug Discovery Prediction
May 06, 2024
Artificial intelligence (AI) is increasingly used in every stage of drug development. Continuing breakthroughs in AI-based methods for drug discovery require the creation, improvement, and refinement of drug discovery data. We posit a new data challenge that slows the advancement of drug discovery AI: datasets are often collected independently from each other, often with little overlap, creating data sparsity. Data sparsity makes data curation difficult for researchers looking to answer key research questions requiring values posed across multiple datasets. We propose a novel diffusion GNN model Syngand capable of generating ligand and pharmacokinetic data end-to-end. We show and provide a methodology for sampling pharmacokinetic data for existing ligands using our Syngand model. We show the initial promising results on the efficacy of the Syngand-generated synthetic target property data on downstream regression tasks with AqSolDB, LD50, and hERG central. Using our proposed model and methodology, researchers can easily generate synthetic ligand data to help them explore research questions that require data spanning multiple datasets.
Restricted Deformable Convolution based Road Scene Semantic Segmentation Using Surround View Cameras
Jan 03, 2018
Understanding the surrounding environment of the vehicle is still one of the challenges for autonomous driving. This paper addresses 360-degree road scene semantic segmentation using surround view cameras, which are widely equipped in existing production cars. First, in order to address large distortion problem in the fisheye images, Restricted Deformable Convolution (RDC) is proposed for semantic segmentation, which can effectively model geometric transformations by learning the shapes of convolutional filters conditioned on the input feature map. Second, in order to obtain a large-scale training set of surround view images, a novel method called zoom augmentation is proposed to transform conventional images to fisheye images. Finally, an RDC based semantic segmentation model is built. The model is trained for real-world surround view images through a multi-task learning architecture by combining real-world images with transformed images. Experiments demonstrate the effectiveness of the RDC to handle images with large distortions, and the proposed approach shows a good performance using surround view cameras with the help of the transformed images.