Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules.
Yan XiangYu-Hang TangZheng GongHongyi LiuLiang WuGuang LinHuai SunPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- active learning
- prediction accuracy
- prediction error
- prediction model
- low dimensional
- random sampling
- experimental data
- learning strategies
- chemical compounds
- supervised learning
- pairwise
- clustering algorithm
- pool based active learning
- batch mode
- selective sampling
- experimental design
- active learning strategies
- neural network
- desirable properties
- structural properties
- parameter space
- space time
- markov random field
- search space
- three dimensional
- machine learning