/tools/Molecules_Dataset_Collection
Molecules_Dataset_Collection
GLambard/Molecules_Dataset_Collection
115 stars31 forksAdded February 4, 2026
summary
Molecules_Dataset_Collection is a curated collection of datasets containing molecular structures and their associated physicochemical properties. It aims to facilitate the validation of machine learning models for predicting molecular properties, making it a valuable resource for researchers in computational chemistry and machine learning.
description
Collection of data sets of molecules for a validation of properties inference
topics
datasetmoleculepropertiessmilesmachine-learningclassificationinferencerdkitmoleculenet
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