Molecular Machine

Molecular machines are complex systems whose behavior is governed by intricate interactions at the molecular level, and research focuses on understanding and predicting their properties and functions. Current efforts involve developing advanced machine learning models, including graph neural networks and large language models trained on vast chemical databases (like SMILES strings), to represent and predict molecular behavior, often incorporating quantum chemical information like stereoelectronic effects. This research is crucial for accelerating the design of new materials and therapies, as well as for elucidating fundamental biological processes, such as the origin of life and the development of information handling systems within living organisms.