Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...

Digital twins are a virtual copy of a real-world system. They are a transformative tool that can assist scientists across ...

The researchers looked at how mechanistic models—mathematical process representations that incorporate both data and fundamental laws of natural sciences—could be improved. They focused on ...

Consider the complex real-world problem area of trying to standardize the representation ... a large language model around them, and then deriving a knowledge graph from the model.