Data and code for graph neural network accelerated molecular dynamics
☆43Feb 15, 2022Updated 4 years ago
Alternatives and similar repositories for GAMD
Users that are interested in GAMD are comparing it to the libraries listed below
Sorting:
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Aug 26, 2023Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆37Feb 29, 2024Updated 2 years ago
- [ICLR 2024] Official Implementation of Long-Short-Range Message-Passing☆19Sep 7, 2025Updated 6 months ago
- Shared repo for trajectory analysis and infrastructure development☆23Feb 21, 2024Updated 2 years ago
- ☆12Mar 12, 2026Updated last week
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 4 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆217Apr 26, 2023Updated 2 years ago
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Feb 4, 2022Updated 4 years ago
- Equivariant machine learning interatomic potentials in JAX.☆90Feb 10, 2026Updated last month
- ☆16Jun 28, 2023Updated 2 years ago
- Rheology-informed Machine Learning Projects☆23Apr 8, 2024Updated last year
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 2 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 3 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- Graph Convolutional Networks for Unstructured Flow Fields☆14Sep 5, 2022Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- OpenMM plugin to define forces with neural networks☆221Feb 24, 2025Updated last year
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆42Nov 4, 2025Updated 4 months ago
- protein backbone refinement☆15Sep 12, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 3 months ago
- Unified machine learning model for predicting polymer properties through human language instructions☆27May 6, 2025Updated 10 months ago
- Subspace Graph Physics☆14Jun 14, 2024Updated last year
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- ☆27May 22, 2024Updated last year
- NN PES for reactions.☆11May 27, 2022Updated 3 years ago
- Flow matching for accelerated simulation of atomic transport☆63Oct 17, 2025Updated 5 months ago
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 3 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Oct 21, 2023Updated 2 years ago
- This repository offers a collection of simulation datasets from mechanical simulations of metamaterials. Jupyter notbooks demonstrate how…☆17Nov 1, 2022Updated 3 years ago
- [KDD'22] Partial Label Learning with Discrimination Augmentation☆10May 21, 2024Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Dec 14, 2021Updated 4 years ago
- Training neural network potentials☆467Updated this week