(588h) Bypassing Backmapping By Learning the Noise of Electronically Coarse-Grained Models
AIChE Annual Meeting
2021
2021 Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Molecular Simulation Methods
Thursday, November 11, 2021 - 9:15am to 9:30am
Coarse-graining methods for molecular and polymeric materials facilitate the âbottom-upâ development of multiscale structural prediction models in soft materials and biological applications. Recently, we introduced Electronic Coarse-Graining (ECG) as a novel coarse-graining strategy for developing electronic structure prediction models utilizing coarse-grained representations of soft materials. Here we extend the ECG methodology within a formalism of Gaussian Processes to learn the all-atom electronic noise distributions associated with the coarse-graining decimation procedure. The ability to learn all-atom noise distributions at the coarse-grained resolution within ECG provides an avenue for stochastically sampling the coarse-grained modelâs noise distribution for electronic predictions, further enabling the bypassing of traditional multiscale backmapping procedures.