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1. SyntheticSpacePrediction SyntheticSpacePrediction Public

   This is a repository for paper "Enantioselectivity prediction of pallada-electrocatalysed C–H activation using transition state knowledge in machine learning"

   Jupyter Notebook 8 6

2. AHO AHO Public

   This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".

   Python 10 3

3. SPMS SPMS Public

   A Molecular Stereostructure Descriptor based on Spherical Projection

   Jupyter Notebook 12 6

4. RXNGraphormer RXNGraphormer Public

   Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning"

   Jupyter Notebook 2

5. TCQC TCQC Public

   This is the code repository for "The First World Science Intelligence Contest: Quantum Chemistry Track"

   Python

6. RXNBarrier RXNBarrier Public

   This repository hosts a suite of scripts designed for comprehensive end-to-end reaction barrier calculations.

   Python 1