Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential.
Simon AxelrodEugene ShakhnovichRafael Gómez-BombarelliPublished in: CoRR (2021)
Keyphrases
- machine learning
- artificial intelligence
- feature selection
- text classification
- learning algorithm
- computer vision
- initial conditions
- dynamical systems
- data mining
- pharmaceutical industry
- machine learning approaches
- dynamic model
- learning systems
- knowledge acquisition
- text mining
- support vector machine
- state space
- pattern recognition
- databases
- natural language processing
- knowledge discovery
- inductive learning
- active learning
- drug discovery
- dynamic behavior