katielink/moses

Molecular Sets (MOSES): A benchmarking platform for molecular generation models Deep generative models are rapidly becoming popular for the discovery of new molecules and materials. Such models learn on a large collection of molecular structures and produce novel compounds. In this work, we introduce Molecular Sets (MOSES), a benchmarking platform to support research on machine learning for drug discovery. MOSES implements several popular molecular generation models and provides… See the full description on the dataset page: https://huggingface.co/datasets/katielink/moses.