Statistics for topic molecular-dynamics

SchNetPack - Deep Neural Networks for Atomistic Systems

Build neural networks for machine learning force fields with JAX

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

A deep learning package for many-body potential energy representation and molecular dynamics

Public development project of the LAMMPS MD software package

Build neural networks for machine learning force fields with JAX

SchNetPack - Deep Neural Networks for Atomistic Systems

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

A deep learning package for many-body potential energy representation and molecular dynamics

Public development project of the LAMMPS MD software package

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.

Build neural networks for machine learning force fields with JAX

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

A deep learning package for many-body potential energy representation and molecular dynamics

Public development project of the LAMMPS MD software package

Particle-mesh based calculations of long-range interactions in PyTorch

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Development version of plumed 2

Automate MD associated calculations

The main repository of Open Quantum Platform (OpenQP)

No description

[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

MACE-MP models

All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)

MACE-MP models

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

Public development project of the LAMMPS MD software package

A deep learning package for many-body potential energy representation and molecular dynamics

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Graphics Processing Units Molecular Dynamics

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.

MACE-MP models

Automate MD associated calculations

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning