Papers › Graph Neural Networks Accelerated Molecular Dynamics

Graph Neural Networks Accelerated Molecular Dynamics

6 Dec 2021arXiv:2112.03383archive 2025-07-28

Zijie Li, Kazem Meidani, Prakarsh Yadav, Amir Barati Farimani

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive. In each MD step, numerous iterative computations are performed to calculate energy based on different types of interaction and their corresponding spatial gradients. These repetitive computations can be learned and surrogated by a deep learning model like a Graph Neural Network (GNN). In this work, we developed a GNN Accelerated Molecular Dynamics (GAMD) model that directly predicts forces given the state of the system (atom positions, atom types), bypassing the evaluation of potential energy. By training the GNN on a variety of data sources (simulation data derived from classical MD and density functional theory), we show that GAMD can predict the dynamics of two typical molecular systems, Lennard-Jones system and Water system, in the NVT ensemble with velocities regulated by a thermostat. We further show that GAMD's learning and inference are agnostic to the scale, where it can scale to much larger systems at test time. We also perform a comprehensive benchmark test comparing our implementation of GAMD to production-level MD softwares, showing GAMD's competitive performance on the large-scale simulation.

Code

Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.

Code Syntology ran Syntology

6 samples harvested; 0 ran; 0 honoured the contract we drafted; 6 have no recorded run. Read from Syntology's graph 2026-09-24; that is when this build read the record, not when the samples ran.

Licence: 0 of the 6 samples are pointer only, meaning Syntology does not serve that copy's text. This page shows no code text for any sample; each one links to its file in the repository.

Harvested from baratilab/gamd. “Ran” means the sample executed on a synthesized input. It does not mean the output is correct, and nothing here reproduces the paper's results. “Honoured” and “violated” refer to a contract Syntology drafted from the code itself; “our draft was wrong” and “fixture could not drive it” are failures of Syntology's instrument, not of the code.

Each sample ends with its code_sha256, Syntology's identity for that exact code. An agent fetches the stored sample with Syntology's MCP tool get_code(code_sha256="…") (how to connect); click an identity to copy that call.

Repository labels, per sample. official repository: The archive marks this repository official for the paper. named in the paper: The archive records that the paper mentions this repository; it is not marked official. community (archive-listed): In the archive's code links for this paper, not marked official and not recorded as mentioned in the paper. found in paper text by Syntology: Syntology found this repository in the paper's own text; whether it is the authors' implementation is not asserted. community: Not in the archive's code links for this paper; a community repository Syntology harvested. Samples from a repository marked official are listed first. Licence labels name the repository's licence as recorded at harvest. “Pointer only” means Syntology does not serve that copy's text, for one of four reasons: no licence file was found; the licence was not identified; the licence is recorded as permissive but that copy's record is not marked cleared; or the licence is outside the permissive list Syntology serves text under (MIT, Apache-2.0, BSD and similar). Some licences outside that list permit redistribution, such as WTFPL, and GPL-3.0 under its conditions; they are simply not on the list. Hover a licence label for the reason. File links open the file on GitHub at the default branch, which may have changed since the harvest.

Tasks

Results from the paper archive 2025-07-28

No leaderboard rows for this paper in the archive.

Methods

Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections