This Kaggle competition was 5 years ago, but sounds awfully similar (selective molecular binding energy estimation). https://www.kaggle.com/c/MerckActivity htt

This Kaggle competition was 5 years ago, but sounds awfully similar (selective molecular binding energy estimation). https://www.kaggle.com/c/MerckActivity https://www.kaggle.com/c/MerckActivity It was won by Dahl, Salakhutdinov, Jaitly, Jordan-Squire, and Geoff Hinton using deep learning.