Physics-informed active learning for accelerating quantum chemical simulations.
Yi-Fan HouLina ZhangQuanhao ZhangFuchun GePavlo O. DralPublished in: CoRR (2024)
Keyphrases
- active learning
- quantum mechanics
- quantum computing
- selective sampling
- machine learning
- artificial intelligence
- quantum computation
- computer science
- batch mode active learning
- training examples
- unlabeled data
- learning algorithm
- semi supervised
- supervised learning
- learning process
- training set
- simulation model
- sample selection
- chemical engineering
- chemical reaction
- annotation effort
- neural network
- batch mode
- drug discovery
- random sampling
- learning strategies
- labeled data
- genetic algorithm
- physical models
- class imbalance
- logic circuits
- numerical simulations
- quantum inspired
- training data
- database
- pool based active learning
- imbalanced data classification