saeid-lab's Stars
yunjey/pytorch-tutorial
PyTorch Tutorial for Deep Learning Researchers
atomisticnet/MLP-beginners-guide
Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
Yangxinsix/BPNNP-pytorch
The code is used for constructing interatomic force field within the framework of Behler-Parrinello Neural Network Potential (BPNNP)
Eipgen/Neural-Network-Models-for-Chemistry
A collection of Nerual Network Models for chemistry
Ishan-Kumar2/Molecular_VAE_Pytorch
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
HUBioDataLab/DrugGEN
Official implementation of DrugGEN
BenevolentAI/guacamol
Benchmarks for generative chemistry
Fraunhofer-SCAI/llamol
Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.org/10.1186/s13321-024-00863-8)
oriondollar/TransVAE
A Transformer Based VAE Architecture for De Novo Molecular Design
jaechanglim/CVAE
github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
MarcusOlivecrona/REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
asarigun/awesome-denovo-papers
Awesome De novo drugs design papers
grisoniFr/de_novo_design_RNN
Code for "De novo molecular design with chemical language models"
Qiskit/qiskit
Qiskit is an open-source SDK for working with quantum computers at the level of extended quantum circuits, operators, and primitives.
MolecularAI/GraphINVENT
Graph neural networks for molecular design.
MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
dengjianyuan/Survey_AI_Drug_Discovery
pyg-team/pytorch_geometric
Graph Neural Network Library for PyTorch
AspirinCode/papers-for-molecular-design-using-DL
List of Molecular and Material design using Generative AI and Deep Learning
yuanqidu/awesome-graph-generation
mordred-descriptor/mordred
a molecular descriptor calculator
josephmisiti/awesome-machine-learning
A curated list of awesome Machine Learning frameworks, libraries and software.
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
sha256feng/mldl-md-dynamics
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
ParmEd/ParmEd
Parameter/topology editor and molecular simulator
ComputeCanada/molmodsim-md-theory-lesson-novice
Some practical theoretic background needed for running MD simulations
derb12/pybaselines
A Python library of algorithms for the baseline correction of experimental data.
charlesll/rampy
Python software for spectral data processing (IR, Raman, XAS...)
MonsieurV/py-findpeaks
Overview of the peaks dectection algorithms available in Python