Nikhil Shenoy

AquaGen: Scaling generative models to molecular dynamics precision on thousands of atoms

Emmanuel Bengio, Sanjeev Raja, Yui Tik Pang, Kerstin Klaeser, Cristian Gabellini, Nikhil Shenoy, et al.

We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD). This is in contrast with existing generative m…Read more