thk9178

UnifiedMolPretrain

Unified 2D and 3D Pre-Training of Molecular Representations

SGGRL

The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".

chemprop

Message Passing Neural Networks for Molecule Property Prediction

naphtha-mixtures

Machine learning method for predicting physicochemical properties of light oil fraction

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

RadonPy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

molSimplify

molSimplify code

git-for-everyone

HierDiff

Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D

Getting-Started-with-Google-BERT

Getting Started with Google BERT, published by Packt

mso

Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé and Djork-Arné Clevert

papers-for-molecular-design-using-DL

List of molecular design using Generative AI and Deep Learning

polygnn

polyGNN is a Python library to automate ML model training for polymer informatics.

GENTRL

Generative Tensorial Reinforcement Learning (GENTRL) model

awesome-chatgpt-prompts

This repo includes ChatGPT prompt curation to use ChatGPT better.

pyscf

Python module for quantum chemistry

molecule-generation

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

Generative-Molecules

AutoGPT

AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.

GCNN_PI_glass_transition

mordred

a molecular descriptor calculator

conformer-optimization

Code for finding the ground state conformer

MolScribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

deep-learning-with-python-2nd

<케라스 창시자에게 배우는 딥러닝 2판> 도서의 코드 저장소

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

VAE_MLP_PSO

Code for Data-Driven Multi-Objective Molecular Design of Ionic Liquid with High Generation Efficiency on Small Dataset

materials

A scraper for the NIST Ionic Liquids Database.

GGM

graph generative model for molecule

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

GNNPapers

Must-read papers on graph neural networks (GNN)