Predicting small molecules solubilities on endpoint devices using deep ensemble neural networks

TL;DR

This paper presents a deep ensemble neural network model for predicting aqueous solubility of small molecules that operates on a static website, providing accurate predictions with uncertainty quantification without server dependence.

Contribution

The work introduces a serverless, web-based deep learning model for solubility prediction that combines accuracy, uncertainty estimation, and ease of use, advancing computational accessibility.

Findings

Model achieves satisfactory solubility prediction accuracy.

Enables uncertainty quantification in predictions.

Runs efficiently on static websites without server infrastructure.

Abstract

Aqueous solubility is a valuable yet challenging property to predict. Computing solubility using first-principles methods requires accounting for the competing effects of entropy and enthalpy, resulting in long computations for relatively poor accuracy. Data-driven approaches, such as deep learning, offer improved accuracy and computational efficiency but typically lack uncertainty quantification. Additionally, ease of use remains a concern for any computational technique, resulting in the sustained popularity of group-based contribution methods. In this work, we addressed these problems with a deep learning model with predictive uncertainty that runs on a static website (without a server). This approach moves computing needs onto the website visitor without requiring installation, removing the need to pay for and maintain servers. Our model achieves satisfactory results in solubility prediction. Furthermore, we demonstrate how to create molecular property prediction models that balance uncertainty and ease of use. The code is available at https://github.com/ur-whitelab/mol.dev, and the model is usable at https://mol.dev.