Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks.
Panagiotis-Christos KotsiasJosep Arús-PousHongming ChenOla EngkvistChristian TyrchanEsben Jannik BjerrumPublished in: Nat. Mach. Intell. (2020)
Keyphrases
- recurrent neural networks
- reservoir computing
- feed forward
- complex valued
- neural network
- recurrent networks
- feedforward neural networks
- echo state networks
- artificial neural networks
- cascade correlation
- nonlinear dynamic systems
- neural model
- keypoints
- mass spectrometry
- shape descriptors
- object recognition
- long short term memory
- feature descriptors
- action recognition
- image retrieval
- control system
- three dimensional