Scoring Molecule

Scoring molecules involves developing computational methods to evaluate and generate molecules with desirable properties, primarily for drug discovery and materials science. Current research focuses on improving generative models, such as Generative Flow Networks (GFlowNets) and graph neural networks, often incorporating reinforcement learning and techniques like optimal transport to enhance efficiency and diversity of generated molecules. These advancements aim to accelerate the design of novel molecules with specific functionalities, reducing the time and cost associated with traditional experimental approaches. The ultimate goal is to enable faster and more efficient discovery of molecules with improved therapeutic or material properties.