Beast code in Giters

He Xiao's starred repositories

Awesome-Domain-LLM

收集和梳理垂直领域的开源模型、数据集及评测基准。

MIT222300

libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

Language:C++Apache-2.014100

ColossalAI

Making large AI models cheaper, faster and more accessible

Language:PythonApache-2.03876900

molecularGNN_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

Language:PythonApache-2.029700

molecularGNN_3Dstructure

Graph neural network (GNN) for molecular property prediction (3D structure)

Language:PythonApache-2.09300

trRosetta

A package to predict protein inter-residue geometries from sequence data

Language:PythonMIT20600

OpenPNM

A Python package for performing pore network modeling of porous media

Language:PythonMIT45000

TTClust

clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

Language:PythonNOASSERTION10600

MiniFold

MiniFold: Deep Learning for Protein Structure Prediction inspired by DeepMind AlphaFold algorithm

Language:Jupyter NotebookMIT20200

alphafold_pytorch

An implementation of the DeepMind's AlphaFold based on PyTorch for research

Language:PythonApache-2.039200

gnina

A deep learning framework for molecular docking

Language:C++Apache-2.062400

openmm-torch

OpenMM plugin to define forces with neural networks

Language:C++18200

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Language:PythonNOASSERTION25700

openmm

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

Language:C++149700

pdbfixer

PDBFixer fixes problems in PDB files

Language:PythonNOASSERTION48200

GraphINVENT

Graph neural networks for molecular design.

Language:PythonMIT36200

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

Language:PythonNOASSERTION8360200

gnuplot

Unofficial mirror of gnuplot's git repository. Please don't open pull requests here, go to https://sourceforge.net/p/gnuplot/gnuplot-main/merge-requests/ instead.

Language:CNOASSERTION33600

bio3d

A mirror of official bio3d development site at Bitbucket: https://bitbucket.org/Grantlab/bio3d. See also bio3d website: http://thegrantlab.org/bio3d

Language:PostScript2000

seaborn

Statistical data visualization in Python

Language:PythonBSD-3-Clause1253800

matplotlib

matplotlib: plotting with Python

Language:Python2023300

PyRosetta.notebooks

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

Language:Jupyter NotebookMIT48100