Learning molecular energies using localized graph kernels

1 Dec 2016G. FerréT. HautK. Barros

Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best performance is achieved when the known physical constraints are encoded in the machine learning models... (read more)

PDF Abstract

Code


No code implementations yet. Submit your code now

Tasks


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.

Methods used in the Paper


METHOD TYPE
🤖 No Methods Found Help the community by adding them if they're not listed; e.g. Deep Residual Learning for Image Recognition uses ResNet