Large-scale chemical language representations capture molecular structure and properties

Jerret Ross, Brian Belgodere, Vijil Chenthamarakshan, Inkit Padhi, Youssef Mroueh, Payel Das

Abstract: Large language models have recently emerged with extraordinary capabilities, and these methods can be applied to model other kinds of sequence, such as string representations of molecules. Ross and colleagues have created a transformer-based model, trained on a large dataset of molecules, which provides good results on property prediction tasks.