Known Molecule

Research on known molecules focuses on developing efficient methods for generating, optimizing, and predicting their properties, primarily to accelerate drug discovery and materials science. Current efforts leverage machine learning, employing architectures like graph neural networks, transformers, and diffusion models, often incorporating 3D structural information and multi-fidelity approaches to improve accuracy and efficiency. These advancements enable more rapid exploration of chemical space, leading to improved predictions of molecular properties and the design of molecules with desired characteristics, ultimately impacting drug development and materials design.