Statistics for topic molecular-dynamics

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

Graphics Processing Units Molecular Dynamics

NequIP is a code for building E(3)-equivariant interatomic potentials

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

Training neural network potentials

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

Graphics Processing Units Molecular Dynamics

NequIP is a code for building E(3)-equivariant interatomic potentials

Training neural network potentials

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

Public development project of the LAMMPS MD software package

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

Graphics Processing Units Molecular Dynamics

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

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)

MACE-MP models

The main repository of Open Quantum Platform (OpenQP)

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

Fully automated high-throughput MD pipeline

Public development project of the LAMMPS MD software package

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

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Training neural network potentials

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

Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)

MACE-MP models

MDANCE is a flexible n-ary clustering package for all applications.

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

Training neural network potentials

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 paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)

The main repository of Open Quantum Platform (OpenQP)

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

Public development project of the LAMMPS MD software package

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

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

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

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

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

Fully automated high-throughput MD pipeline

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

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

MACE-MP models