Why didn't you do model ensemble? about pria_lifechem

[agitter]

Thanks for commenting @xuzhang5788. The most general answer is that we wanted to be very careful to fully define the models we would use early in the project before training them so that our pipeline would be finalized in advance. We thought this was important to emphasize that our testing truly was prospective. There were several other supervised learning models we could have included, ensembles being a good example, that we left out initially and didn't want to add later once we started training.

After we saw the prospective performance (e.g. Figure 4), it was apparent that ensembles may have helped further boost performance. The single task neural network trained in a regression setting made fairly different top predictions than the other models. That's what we had in mind in this part of the Discussion

In future work, we will explore whether ensembling classification and regression models, potentially in combination with structure-based VS algorithms, can further improve accuracy.

We did in fact do some retrospective testing of ensembles after finalizing the results in the manuscript. However, we did not include that in the manuscript because the manuscript followed the training pipeline and prospective setting we defined in advance. We thought keeping a pure prospective design to experimentally test generalization of these models was more important than anything else. For our ongoing follow up work, we are including ensembles.

[xuzhang5788]

Thank you so much.

[agitter]

Thanks for your interest in our work. Feel free to open more issues if you have other questions.