Dataset - LDM

WS22 Database

A dataset of 120,000 geometries from the WS22 database, sampled to 15,000 geometries for each molecule.
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CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Mol...

A diverse collection of multifidelity QC properties for 9 molecules, calculated at 5 different fidelities.
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QM9 Dataset

The dataset is used for testing the proposed TopNets architecture on molecular property prediction tasks.
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QM9

A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...
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4 datasets found