Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations.
Cynthia ShenMario KrennSagi EppelAlán Aspuru-GuzikPublished in: CoRR (2020)
Keyphrases
- machine learning
- molecular dynamics
- dna computing
- pattern recognition
- molecular structure
- knowledge engineering
- inductive learning
- learning systems
- knowledge discovery
- knowledge representation
- decision trees
- artificial intelligence
- natural language processing
- unsupervised learning
- machine learning algorithms
- rule base
- user interface
- engineering design
- feature selection
- data sets