The project repo for Chem277B Machine Learning Algorithms at UC Berkeley.
2 reference papers:
- https://pubs.rsc.org/en/content/articlepdf/2017/sc/c6sc05720a -- ANI-1 at DFT level accuracy
- https://www.nature.com/articles/s41467-019-10827-4 -- ANI-1ccx at CCSD(T)* level accuracy
Link to the dataset: