LatMixSol augments solubility training data by clustering molecules, interpolating their autoencoder latent codes, and decoding the results, yielding small RMSE gains on three of four boosting models.
Real external predictivity of qsar models: How to evaluate it? comparison of different validation criteria and proposal of using the concordance correlation coefficient
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Enhancing Drug Discovery: Autoencoder-Based Latent Space Augmentation for Improved Molecular Solubility Prediction using LatMixSol
LatMixSol augments solubility training data by clustering molecules, interpolating their autoencoder latent codes, and decoding the results, yielding small RMSE gains on three of four boosting models.