Repository Index

Official Repository for the Uni-Mol Series Methods

• molecular-modeling
• pre-trained-model
• pretraining
• deep-learning

WebGL accelerated JavaScript molecular graphics library

• molecular-graphics
• molecular-modeling
• computational-biology
• computational-chemistry

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

• computational-chemistry
• computational-biology
• deep-learning
• deep-neural-networks

Deep Reinforcement Learning for de-novo Drug Design

• deeplearning
• reinforcement-learning
• cheminformatics
• molecular-modeling

Graph-based molecule modeling toolkit for cheminformatics

• cheminformatics
• molecular-modeling
• chemistry
• toolkit

a unified framework for modeling chemically reactive systems

• chemical-equilibrium
• chemical-kinetics
• reactive-transport
• chemical-reactions

chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models