Reference pKa calculations for the SAMPL6 pKa challenge

Transfer learning / domain adaptation / domain generalization / multi-task learning etc. Papers, codes, datasets, applications, tutorials.-迁移学习

document classification using LSTM + self attention

深度学习与PyTorch入门实战视频教程 配套源代码和PPT

An attempt to use principal component analysis for reaction scoring.

Automatic reaction mapping and center detection

Pytorch Implementation for Graph Convolutional Neural Networks

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

Learn how to design, develop, deploy and iterate on production-grade ML applications.