Deep Kernel Learning for Reaction Outcome Prediction and Optimization

Recent years have seen a rapid growth in the application of various machine learning methods for reaction outcome prediction. Deep learning models have gained popularity due to their ability to learn representations directly from the molecular structure. Gaussian processes (GPs), on the other hand, provide reliable uncertainty estimates but are unable to learn representations from the data. We combine the feature learning ability of neural networks (NNs) with uncertainty quantification of GPs in a deep kernel learning (DKL) framework to predict the reaction outcome. The DKL model is observed to obtain very good predictive performance across different input representations. It significantly outperforms standard GPs and provides comparable performance to graph neural networks, but with uncertainty estimation. Additionally, the uncertainty estimates on predictions provided by the DKL model facilitated its incorporation as a surrogate model for Bayesian optimization (BO). The proposed method, therefore, has a great potential towards accelerating reaction discovery by integrating accurate predictive models that provide reliable uncertainty estimates with BO.

Sukriti Singh, José Miguel Hernández-Lobato