Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
Dejun JiangHuiyong SunJike WangChang-Yu HsiehYuquan LiZhenxing WuDong-Sheng CaoJian WuTingjun HouPublished in: Briefings Bioinform. (2022)
Keyphrases
- transfer learning
- graph representation
- deep learning
- machine learning
- graph model
- active learning
- labeled data
- reinforcement learning
- unsupervised learning
- transfer knowledge
- collaborative filtering
- semi supervised learning
- text classification
- cross domain
- semi supervised
- text categorization
- machine learning algorithms
- text mining
- neural network
- supervised learning
- feature space
- pattern recognition
- target domain
- decision trees
- weakly supervised
- data sets