MoleculeNet Dataset

MoleculeNet is a large scale benchmark for molecular machine learning. MoleculeNet curates multiple public datasets, establishes metrics for evaluation, and offers high quality open-source implementations of multiple previously proposed molecular featurization and learning algorithms (released as part of the DeepChem open source library). MoleculeNet benchmarks demonstrate that learnable representations are powerful tools for molecular machine learning and broadly offer the best performance.

MoleculeNet 是一项针对分子机器学习的规模化基准测试。MoleculeNet 对多个公开数据集进行整理，制定评估指标，并提供了多种先前提出的分子特征化和学习算法的高质量开源实现（作为 DeepChem 开源库的一部分）。MoleculeNet 的基准测试表明，可学习的表示是分子机器学习的强大工具，并广泛提供了最佳性能。