Dataset · Hugging Face

scikit-fingerprints/MoleculeNet_ESOL

Name: MoleculeNet_ESOL
Creator: scikit-fingerprints
License: unknown
Keywords: task_categories:tabular-regression, task_categories:graph-ml, task_categories:tabular-classification, license:unknown, size_categories:1K<n<10K, format:csv, modality:text, library:datasets, library:pandas, library:mlcroissant, library:polars, region:us, chemistry, biology, medical

MoleculeNet ESOL ESOL (Estimated SOLubility) dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict aqueous solubility. Targets are log-transformed, and the unit is log mols per litre (log Mol/L). Characteristic Description Tasks 1 Task type regression Total samples 1128 Recommended split scaffold Recommended metric RMSE References [1] John S. Delaney "ESOL: Estimating… See the full description on the dataset page: https://huggingface.co/datasets/scikit-fingerprints/MoleculeNet_ESOL.

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Author / organization	scikit-fingerprints
License (as declared)	unknown
Downloads	2.2K (as reported by Hugging Face)
Likes	3
Created	7 July 2024
Last updated at source	18 July 2024

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