Trending repositories for topic molecular-dynamics
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
LAMMPS tutorials for both beginners and advanced users
Sample codes for my book on molecular dynamics simulation
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
LAMMPS tutorials for both beginners and advanced users
Sample codes for my book on molecular dynamics simulation
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
NequIP is a code for building E(3)-equivariant interatomic potentials
A curated list of Python packages related to chemistry
A deep learning package for many-body potential energy representation and molecular dynamics
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
RadonPy is a Python library to automate physical property calculations for polymer informatics.
LAMMPS tutorials for both beginners and advanced users
Sample codes for my book on molecular dynamics simulation
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
RadonPy is a Python library to automate physical property calculations for polymer informatics.
LAMMPS tutorials for both beginners and advanced users
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
NequIP is a code for building E(3)-equivariant interatomic potentials
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Sample codes for my book on molecular dynamics simulation
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
pyiron - an integrated development environment (IDE) for computational materials science.
Interaction Fingerprints for protein-ligand complexes and more
A deep learning package for many-body potential energy representation and molecular dynamics
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.
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
A curated list of Python packages related to chemistry
SchNetPack - Deep Neural Networks for Atomistic Systems
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
An interoperable Python framework for biomolecular simulation.
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
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
An interoperable Python framework for biomolecular simulation.
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
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
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
NequIP is a code for building E(3)-equivariant interatomic potentials
[TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
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)
🏆 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.
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
[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.
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
A simple and fast python library to handle the data generated from molecular dynamics simulations
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
A Python package for estimating diffusion properties from molecular dynamics simulations.
An interoperable Python framework for biomolecular simulation.
LAMMPS tutorials for both beginners and advanced users
A Python library and command line interface for automated free energy calculations
This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the University of Milano, originally inspired by https://github.com/pb3lab/i...