Molecular optimization by capturing chemist's intuition using deep neural networks.
Jiazhen HeHuifang YouEmil SandströmEva NittingerEsben Jannik BjerrumChristian TyrchanWerngard CzechtizkyOla EngkvistPublished in: J. Cheminformatics (2021)
Keyphrases
- neural network
- pattern recognition
- optimization algorithm
- genetic algorithm
- highly non linear
- fuzzy logic
- optimization problems
- constrained optimization
- optimization method
- global optimization
- recurrent neural networks
- neural nets
- discrete optimization
- artificial neural networks
- case study
- back propagation
- convergence rate
- drug discovery
- dna computing
- artificial intelligence