公开(公告)号：US20240249800A1

公开(公告)日：2024-07-25

申请号：US18179621

申请日：2023-03-07

Applicant: Microsoft Technology Licensing, LLC

Inventor： Leon Immanuel KLEIN ,  Yue Kwang FOONG ,  Tor Erlend FJELDE ,  Bruno Kacper MLODOZENIEC ,  Marc Manuel Johannes BROCKSCHMIDT ,  Reinhard Sebastian Bernhard NOWOZIN ,  Frank NOE ,  Ryota TOMIOKA

IPC: G16C20/70 ,  G16C10/00

CPC classification number: G16C20/70 ,  G16C10/00

Abstract: A computerized method for forecasting a future conformation of a molecular system based on a current conformation of the molecular system comprises (a) receiving the current conformation in a trained machine-learning model that has been previously trained to map a plurality of conformations received to a corresponding plurality of conformations proposed; (b) mapping the current conformation to a proposed conformation via the trained machine-learning model, wherein the proposed conformation is appended to a Markov chain; and (c) returning the proposed conformation as the future conformation.

公开(公告)号：US20240266004A1

公开(公告)日：2024-08-08

申请号：US18314630

申请日：2023-05-09

Applicant: Microsoft Technology Licensing, LLC

Inventor： Rianne VAN DEN BERG ,  Victor GARCÍA SATORRAS ,  Chin-Wei HUANG ,  Daniel ZUEGNER ,  Frank NOE ,  Cecilia CLEMENTI ,  Robert PINSLER ,  Marloes Elisabeth ARTS ,  Marco FEDERICI

IPC: G16C10/00

CPC classification number: G16C10/00

Abstract: A computing system including a processor configured to receive atomistic molecular dynamics simulation data of training-time conformers of an atomistic structure of a molecule. The processor is further configured to compute coarse-grained molecular dynamics simulation data based at least in part on the atomistic molecular dynamics simulation data. The coarse-grained molecular dynamics simulation data is computed at least in part by converting the atomistic structure into a coarse-grained structure. The processor is further configured to train a denoising diffusion model using the coarse-grained molecular dynamics simulation data. At the denoising diffusion model, the processor is further configured to receive a runtime conformer of the coarse-grained structure and generate a coarse-grained force field estimate associated with the runtime conformer. The processor is further configured to output the coarse-grained force field estimate to a molecular dynamics simulation module and generate a molecular dynamics simulation based on the coarse-grained force field estimate.