Simple and efficient algorithms for training machine learning potentials to force data

9 Jun 2020Justin S. SmithNicholas LubbersAidan P. ThompsonKipton Barros

Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be expensive to obtain... (read more)

PDF Abstract


No code implementations yet. Submit your code now


Results from the Paper

  Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.