Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information.
Esteban MarquesStefan De GendtGeoffrey PourtoisMichiel J. van SettenPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- machine learning
- high accuracy
- information processing
- learning algorithm
- structural information
- spatial information
- information sources
- information extraction
- error rate
- computer systems
- active learning
- contextual information
- complex structures
- knowledge representation
- support vector machine
- end users
- higher level
- user interaction
- pattern recognition
- computer vision
- artificial intelligence