BaratiLab / GAMDLinks
Data and code for graph neural network accelerated molecular dynamics
☆42Updated 3 years ago
Alternatives and similar repositories for GAMD
Users that are interested in GAMD are comparing it to the libraries listed below
Sorting:
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆113Updated last year
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆30Updated 2 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Updated last year
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆72Updated last year
- G-SchNet extension for SchNetPack☆62Updated this week
- G-SchNet - a generative model for 3d molecular structures☆144Updated 2 years ago
- ☆19Updated 2 years ago
- Heterogeneous relational message passing networks (HermNet)☆15Updated 3 years ago
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆24Updated last year
- ☆25Updated last year
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated last year
- ☆27Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- ☆59Updated 11 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- ☆14Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆25Updated 2 weeks ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆213Updated 2 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆20Updated 4 months ago