QMugs

QMugs is a research-grade drug-like molecule dataset focused on DFT geometries and properties for drug-like molecules, useful for molecular representation learning and property prediction. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: QMugs. Materials dataset resource. https://www.openqdc.io/datasets

Acknowledgement: Curated by MaterialsAtlas Open Resources from public data portals, official project pages, benchmark suites, repositories, and publication-linked archives.