MoleculeNet

MoleculeNet Benchmark (website) MoleculeNet is a benchmark specially designed for testing machine learning methods of molecular properties. As we aim to facilitate the development of molecular machine learning method, this work curates a number of dataset collections, creates a suite of software that implements many known featurizations and previously proposed algorithms. All methods and datasets are integrated as parts of the open source DeepChem package(MIT license). MoleculeNet… See the full description on the dataset page: https://huggingface.co/datasets/katielink/moleculenet-benchmark.