Combining Content Effectively in Slides

This presentation delves into the challenges of drug discovery, emphasising affordable toxicity prediction through machine learning. It explores drug toxicity's implications, introduces Graph Neural Networks (GNNs), and highlights the Tox21 dataset. Methods involve representing molecules as graphs, detailed GNN architecture, and utilising tools like RDKit, PyTorch, and Gradio. Examples showcase binary and multi-label toxicity predictions, real-time demonstrations, and their advantages in drug...