Source code for "Improving Chemical Reaction Yield Prediction Using Pre-Trained Graph Neural Networks"

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26…

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

Prediction of the Buchwald Reaction yield by using ML models

pytorch handbook是一本开源的书籍，目标是帮助那些希望和使用PyTorch进行深度学习开发和研究的朋友快速入门，其中包含的Pytorch教程全部通过测试保证可以成功运行

Python for《Deep Learning》，该书为《深度学习》(花书) 数学推导、原理剖析与源码级别代码实现