Structure prediction has become a key task of the modern atomistic sciences, and depends on rapid reliable computation energy landscape. First principles density functional based calculations are highly reliable, faithfully describing entire They are, however, computationally intensive slow compared to interatomic potentials. Great progress been made in development machine learning, or data der...

K-nearest neighbor (kNN) search is an important problem in data mining and knowledge discovery. Inspired by the huge success of tree-based methodology ensemble methods over last decades, we propose a new method for kNN search, random projection forests (rpForests). rpForests finds nearest neighbors combining multiple kNN-sensitive trees with each constructed recursively through series projectio...