Juq016 2021 Link [2026 Edition]

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Machine‑Learning Ready – Each molecule is accompanied by a pre‑computed feature set (Coulomb matrices, SLATM, and SOAP descriptors) and a set of target properties (total energy, atomization energy, HOMO‑LUMO gap). The data are stored in both HDF5 and JSON formats, facilitating seamless ingestion by popular ML frameworks (TensorFlow, PyTorch, JAX).

Report: Article Identifier juq016 (2021)

1. Article Identification