GuacaMol: Benchmarking Models for de Novo Molecular Design.
Nathan BrownMarco FiscatoMarwin H. S. SeglerAlain C. VaucherPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- case study
- modelling language
- machine learning
- artificial intelligence
- probabilistic model
- engineering design
- statistical model
- design principles
- molecular dynamics
- neural network
- data mining tools
- design tools
- design decisions
- computational models
- statistical models
- process model
- complex systems
- design process
- user interface
- learning algorithm
- genetic algorithm