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Reference pKa calculations for the SAMPL6 pKa challenge

Jupyter Notebook 3 1 Updated Sep 19, 2018

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

Python 13,547 3,817 Updated Nov 29, 2024

document classification using LSTM + self attention

Python 113 32 Updated Nov 21, 2019

深度学习与PyTorch入门实战视频教程 配套源代码和PPT

Python 2,879 1,298 Updated Nov 17, 2019

An attempt to use principal component analysis for reaction scoring.

Python 1 Updated Dec 2, 2013

Automatic reaction mapping and center detection

Python 6 Updated Feb 7, 2024

Pytorch Implementation for Graph Convolutional Neural Networks

Python 326 74 Updated Aug 3, 2018

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

Python 5,599 1,701 Updated Dec 13, 2024

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

Jupyter Notebook 37,816 5,987 Updated Aug 18, 2024