Here is an article by Pat Walters on the usefulness of ML in drug discovery. This article is a response to another one making the case that utility of ML models are very limited in drug discovery

https://patwalters.github.io/Response-to-Peter-Kenny/

> (4a) revert to traditional methods but keep the veneer of using ML to save face

I haven't worked in the industry side of things but in academia everyone kind of agrees that gradient boosting trees are some of the best models to do these things.