drug-discovery · GitHub Topics

机器视觉深度学习 drug-discovery forecasting large-language-models mxnet paddlepaddle PyTorch recommender-systems speech-recognition speech-synthesis Tensorflow tensorflow2 translation 自然语言处理

Jupyter Notebook 14.36 k

1 年前

deepchem / deepchem

#计算机科学#Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

drug-discovery quantum-chemistry 深度学习 biology materials-science Hacktoberfest

Python 6.08 k

13 小时前

chemprop / chemprop

#计算机科学#Message Passing Neural Networks for Molecule Property Prediction

机器学习 Chemistry neural-networks drug-discovery

Python 2 k

5 天前

DeepGraphLearning / torchdrug

#计算机科学#A powerful and flexible machine learning platform for drug discovery

PyTorch 深度学习 graph-neural-networks drug-discovery

Python 1.51 k

1 年前

mims-harvard / TDC

#数据仓库#Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

机器学习 drug-discovery 数据集 biology Chemistry Bioinformatics cheminformatics 深度学习 benchmarks 人工智能 precision-medicine medicine

Jupyter Notebook 1.12 k

2 个月前

a-r-j / graphein

#计算机科学#Protein Graph Library

protein protein-structure 深度学习 PyTorch graph-neural-networks dgl computational-biology Bioinformatics geometric-deep-learning pytorch-geometric Python drug-discovery

Jupyter Notebook 1.11 k

5 天前

kexinhuang12345 / DeepPurpose

#计算机科学#A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

深度学习 toolkit COVID-19 drug-discovery ppi Bioinformatics

Jupyter Notebook 1.06 k

1 年前

molecularsets / moses

#计算机科学#Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

机器学习 generative-models drug-discovery benchmark

Python 901

1 年前

awslabs / dgl-lifesci

#计算机科学#Python package for graph neural networks in chemistry and biology

深度学习 graph-neural-networks dgl cheminformatics Bioinformatics geometric-deep-learning drug-discovery Molecule

Python 757

2 年前

AstraZeneca / chemicalx

#计算机科学#A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

深度学习 PyTorch deep-chemistry graph-neural-network drug drug-pair polypharmacy drug-discovery pharma drug-interaction Chemistry biology 机器学习 torch geometric-deep-learning geometry

Python 744

2 年前

mir-group / nequip

#计算机科学#NequIP is a code for building E(3)-equivariant interatomic potentials

机器学习 Molecular Dynamics computational-chemistry 深度学习 PyTorch drug-discovery materials-science

Python 743

2 天前

gnina / gnina

A deep learning framework for molecular docking

convolutional-neural-networks cheminformatics computational-chemistry drug-discovery

C++ 735

14 天前

BioPandas / biopandas

Working with molecular structures in pandas DataFrames

molecular-structures pandas-dataframe pdb protein-structure pdb-files drug-discovery computational-biology Bioinformatics Molecule

Python 729

1 年前

Mariewelt / OpenChem

#计算机科学#OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

computational-chemistry computational-biology 深度学习深度神经网络 graph-convolutional-networks drug-discovery predictive-modeling 机器学习 PyTorch

Python 715

2 年前

junxia97 / awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

transfer-learning drug-discovery Molecule self-supervised-learning survey Awesome Lists graph-representation-learning finetuning computational-chemistry

528

2 年前

JuDFTteam / best-of-atomistic-machine-learning

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

Awesome Lists best-of-list computational-chemistry drug-discovery materials-informatics Molecular Dynamics scientific-computing scientific-machine-learning quantum-chemistry ai4science

513

6 天前

HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

geometry graph-neural-networks protein-structure drug-discovery equivariance

Python 510

4 个月前

MolecularAI / REINVENT4

#计算机科学#AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

人工智能 cheminformatics Chemistry generative-ai 机器学习深度学习 neural-networks reinforcement-learning transfer-learning drug-discovery

Python 506

22 天前

datamol-io / datamol

Molecular Processing Made Easy.

Python Molecule rdkit drug-discovery cheminformatics

Python 504

1 年前

NVIDIA / bionemo-framework

#计算机科学#BioNeMo Framework: For building and adapting AI models in drug discovery at scale

drug-discovery gpu 机器学习 PyTorch

Jupyter Notebook 447

6 天前