Using Recursive Feature Machines with a custom hybrid fingerprint yields lower solubility prediction errors than graph neural networks on ESOL and FreeSolv, while also producing feature-importance scores.
Chemical representation learning for toxicity prediction[J]
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Interpretable QSPR Modeling using Recursive Feature Machines and Multi-scale Fingerprints
Using Recursive Feature Machines with a custom hybrid fingerprint yields lower solubility prediction errors than graph neural networks on ESOL and FreeSolv, while also producing feature-importance scores.