Uncertainty quantification: Can we trust artificial intelligence in drug discovery?

The problem of human trust is one of the most fundamental problems in applied artificial intelligence in drug discovery. In silico models have been widely used to accelerate the process of drug discovery in recent years. However, most of these models can only give reliable predictions within a limited chemical space that the training set covers (applicability domain). Predictions of samples falling outside the applicability domain are unreliable and sometimes dangerous for the drug-design decision-making process. Uncertainty quantification accordingly has drawn great attention to enable autonomous drug designing. By quantifying the confidence level of model predictions, the reliability of the predictions can be quantitatively represented to assist researchers in their molecular reasoning and experimental design. Here we summarize the state-of-the-art approaches to uncertainty quantification and underline how they can be used for drug design and discovery projects. Furthermore, we also outline four representative application scenarios of uncertainty quantification in drug discovery.