Beast code in Giters

Yanfei Guan's repositories

Message Passing Neural Networks for Atomic/Bond Property Prediction

Language:PythonMIT18 30

Platforms to predict reactivity for substitution reactions.

Language:Python17 2 4

Language:Python13 20

A graph neural network based QM descriptor predictor

Language:PythonMIT9 20

high-throughput QM calculations that interact with a SQL database

Language:Python600

Language:JavaScript1 30

AARON 1.0, An Automated Reaction Optimizer for New catalysts

Language:PerlGPL-3.0000

Calculate corrections to thermochemical data from Gaussian output files

Language:PythonMIT000

Language:Python000

Wrapper for RDKit's RunReactants to improve stereochemistry handling

Language:Jupyter NotebookMIT000

RXNMapper: Unsupervised attention-guided atom-mapping

MIT000

A django framework for a webapp that predict NMR in real time using neural network

Language:JavaScript000