Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have used ...

Computational representation of molecules can take many forms, including graphs, string encodings of graphs, binary vectors or learned embeddings in the form of real-valued vectors. These ...

Machine learning is a subfield of artificial intelligence, which explores how to computationally simulate (or surpass) humanlike intelligence. While some AI techniques (such as expert systems) use ...