Statistics for topic molecular-dynamics

Public development project of the LAMMPS MD software package

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

Training neural network potentials

No description

Automate MD associated calculations

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

No description

Automate MD associated calculations

LAMMPS tutorials for both beginners and advanced users

Training neural network potentials

Public development project of the LAMMPS MD software package

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

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

Training neural network potentials

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

No description

Automate MD associated calculations

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

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

LAMMPS tutorials for both beginners and advanced users

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

Public development project of the LAMMPS MD software package

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

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

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

Automate MD associated calculations

No description

MACE-MP models

An interoperable Python framework for biomolecular simulation.

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

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

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

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

MACE-MP models

ICML2024: Equivariant Graph Neural Operator for Modeling 3D Dynamics

Automate MD associated calculations

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