Trending repositories for topic molecular-dynamics
MDAnalysis is a Python library to analyze molecular dynamics simulations.
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
MDAnalysis is a Python library to analyze molecular dynamics simulations.
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
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
SchNetPack - Deep Neural Networks for Atomistic Systems
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
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.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
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
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
Sample codes for my book on molecular dynamics simulation
pyiron - an integrated development environment (IDE) for computational materials science.
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning 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
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Sample codes for my book on molecular dynamics simulation
SchNetPack - Deep Neural Networks for Atomistic Systems
MDAnalysis is a Python library to analyze molecular dynamics simulations.
pyiron - an integrated development environment (IDE) for computational materials science.
A deep learning package for many-body potential energy representation and molecular dynamics
NequIP is a code for building E(3)-equivariant interatomic potentials
OpenMM is a toolkit for molecular simulation using high performance GPU code.
A deep learning package for many-body potential energy representation and molecular dynamics
Particle-mesh based calculations of long-range interactions in PyTorch
MDAnalysis is a Python library to analyze molecular dynamics simulations.
NequIP is a code for building E(3)-equivariant interatomic potentials
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
OpenMM is a toolkit for molecular simulation using high performance GPU code.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A curated list of Python packages related to chemistry
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
SchNetPack - Deep Neural Networks for Atomistic Systems
pyiron - an integrated development environment (IDE) for computational materials science.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Sample codes for my book on molecular dynamics simulation
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
An interoperable Python framework for biomolecular simulation.
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
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
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Describe and apply transformation on molecular structures and topologies
LAMMPS tutorials for both beginners and advanced users
Sample codes for my book on molecular dynamics simulation
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
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)
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
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.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
A curated list of Python packages related to chemistry
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.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
SchNetPack - Deep Neural Networks for Atomistic Systems
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning 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
An open library for the analysis of molecular dynamics trajectories
Interaction Fingerprints for protein-ligand complexes and more
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
Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
A simple and fast python library to handle the data generated from molecular dynamics simulations
Google Colab notebooks for running molecular dynamics simulations with GROMACS
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
An interoperable Python framework for biomolecular simulation.
A Python package for estimating diffusion properties from molecular dynamics simulations.
LAMMPS tutorials for both beginners and advanced users
A Python library and command line interface for automated free energy calculations
