Samsung patents method for molecular dynamics simulation using machine learning
Samsung describes a method for simulating how atoms move and interact using a machine-learning model. The system creates a mirrored copy of the atomic structure to calculate forces, adjusts these forces to determine the net push on each atom, and updates their positions accordingly.
In the filing’s own words
A method includes determining, using a machine-learning model, an interaction force between interacting atoms of a preprocessed atomic graph including an original atomic graph and a mirrored replicated atomic graph surrounding the original atomic graph, wherein the mirrored replicated atomic graph is generated by performing spatial decomposition of a simulation space in the original atomic graph, adjusting magnitudes of two forces of each pair of pairwise interaction forces of the interacting atoms, determining a net force applied to each of the interacting atoms in the original atomic graph based on the adjusted magnitudes, and generating an updated the position of each atom based on the net force.
What exactly they claim (claim 1)
1. An electronic device comprising: at least one processor; and a memory storing instructions, wherein the instructions, when executed individually or collectively by the at least one processor, cause the electronic device to: determine, using a machine-learning model, an interaction force between interacting atoms of a preprocessed atomic graph including an original atomic graph and a mirrored replicated atomic graph surrounding the original atomic graph, wherein the mirrored replicated atomic graph is generated by performing spatial decomposition of a simulation space in the original atomic graph; adjust magnitudes of two forces of each pair of pairwise interaction forces of the interacting atoms; determine a net force applied to each of the interacting atoms in the original atomic graph based on the adjusted magnitudes; and generate an updated position of each atom based on the net force.
Facts
- Company
- Samsung (SAMSUNG ELECTRONICS CO., LTD.)
- Official title
- METHOD AND APPARATUS FOR MOLECULAR DYNAMICS SIMULATION
- Publication number
- US20260290514A1
- Application number
- 19539530
- Filed
- Feb 13, 2026
- Published
- Sep 24, 2026
- Inventors
- 8
- Claims
- 20
Classified under
G16C 10/00 Physics & computingG06F 16/245 Physics & computingG06F 30/20 Physics & computingMore from Samsung in AI & software
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Summaries are simplified from the filing’s own abstract and first claim. A patent filing is not a product announcement.
Patent data and drawings: U.S. Patent and Trademark Office (USPTO). Nebula is not affiliated with or endorsed by the USPTO.