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lammps/lammps

LAMMPS is an open-source molecular dynamics simulation software package for researchers and developers working in computational chemistry and physics.

2.8K
Active
C++
API Frameworks
Databases
#molecular-dynamics#simulation#computational-chemistry

microsoft/Graphormer

A general-purpose deep learning backbone for molecular modeling, suitable for AI-focused developers.

2.4K
Archived
Python
Computer Vision
ML Ops
Python
#ai4science#deep-learning#graph

milvus-io/bootcamp

This GitHub repository provides a Bootcamp for dealing with unstructured data like reverse image search, audio search, and NLP.

2.4K
Active
Jupyter Notebook
Embeddings
Semantic Search
Python
#audio-search#image-search#nlp

brucefan1983/CUDA-Programming

Sample CUDA programming codes for GPU-accelerated molecular dynamics simulations

2.0K
Stable
Cuda
GPU Programming
API Frameworks
#cuda-programming#gpu-programming#molecular-dynamics-simulation

deepmodeling/deepmd-kit

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

1.9K
Active
Python
ML Ops
Databases
Python
#computational-chemistry#molecular-dynamics#deep-learning

openmm/openmm

OpenMM is a high-performance GPU-accelerated toolkit for molecular simulation and dynamics.

1.8K
Active
C++
Computer Vision
API Frameworks
#molecular-dynamics#simulation#scientific-computing

schrodinger/pymol-open-source

Open-source foundation for PyMOL molecular visualization system

1.6K
Stable
C
#molecular-visualization#open-source#PyMOL

MDAnalysis/mdanalysis

A Python library to analyze molecular dynamics simulations.

1.5K
Active
Python
React
#molecular-dynamics#mdanalysis#python

evo-design/evo

This is a Jupyter Notebook project focused on biological foundation modeling from molecular to genome scale.

1.5K
Stable
Jupyter Notebook
Computer Vision
Databases
#biology#modeling#jupyter-notebook

gcorso/DiffDock

An implementation of DiffDock, a diffusion-based molecular docking method for binding prediction.

1.4K
Experimental
Python
Computational Biology
Diffusion Models
Python
#binding#docking#equivariance

jax-md/jax-md

A differentiable, hardware-accelerated molecular dynamics library for scientific computing.

1.4K
Active
Jupyter Notebook
ML Ops
API Frameworks
#molecular-dynamics#scientific-computing#hardware-acceleration

lmmentel/awesome-python-chemistry

A curated list of Python packages for chemistry, including computational chemistry, molecular dynamics, and quantum chemistry.

1.4K
Stable
Databases
CLI Tools
#chemistry#computational-chemistry#molecular-dynamics

BradyAJohnston/MolecularNodes

A Python-based toolbox for creating molecular animations in Blender, powered by Geometry Nodes.

1.2K
Active
Python
Animation & Motion
Databases
#biochemistry#blender#molecular-graphics

PaddlePaddle/PaddleHelix

A bio-computing platform for large-scale representation learning and multi-task deep learning on molecular and biological data.

1.1K
Stable
Python
Machine Learning
Databases
Python
#biocomputing#representation-learning#deep-learning

FoldingAtHome/coronavirus

A COVID-19 research project that uses molecular dynamics simulations to understand the SARS-CoV-2 virus.

1.1K
Archived
Python
Computer Vision
API Frameworks
Python
#covid-19#molecular-dynamics#sars-cov-2

deepmodeling/Uni-Mol

Official repository for the Uni-Mol Series Methods, a deep learning-based molecular modeling library.

1.1K
Experimental
Python
LLM Frameworks
ORMs & Query Builders
Python
#molecular-modeling#deep-learning#pre-trained-model

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