Clustering Bioactive Molecules in 3D Chemical Space with Unsupervised Deep Learning.
Chu QinYing TanShangying ChenXian ZengXingxing QiTian JinHuan ShiYiwei WanYu ChenJingfeng LiWeidong HeYali WangPeng ZhangFeng ZhuHongping ZhaoYu Yang JiangYuzong ChenPublished in: CoRR (2019)
Keyphrases
- deep learning
- unsupervised learning
- deep architectures
- weakly supervised
- unsupervised feature learning
- deep belief networks
- clustering algorithm
- restricted boltzmann machine
- supervised learning
- chemical reactions
- k means
- chemical compounds
- machine learning
- expectation maximization
- dimensionality reduction
- image features
- decision trees
- mental models
- text mining
- semi supervised
- data points
- object recognition
- feature selection