A modular framework for neural networks with Euclidean symmetry

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

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

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

Message Passing Neural Networks for Molecule Property Prediction

Machine learning method for predicting physicochemical properties of light oil fraction

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

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

molSimplify code

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

Getting Started with Google BERT, published by Packt

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, …

List of Molecular and Material design using Generative AI and Deep Learning

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

Generative Tensorial Reinforcement Learning (GENTRL) model

This repo includes ChatGPT prompt curation to use ChatGPT better.

Python module for quantum chemistry

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

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.

a molecular descriptor calculator

Code for finding the ground state conformer

Robust Molecular Structure Recognition with Image-to-Graph Generation

<케라스 창시자에게 배우는 딥러닝 2판> 도서의 코드 저장소

Hierarchical Generation of Molecular Graphs using Structural Motifs

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

A scraper for the NIST Ionic Liquids Database.

graph generative model for molecule