Molecular enhanced sampling with autoencoders: On-the-fly collective variable discovery and accelerated free energy landscape exploration.
Wei ChenAndrew L. FergusonPublished in: J. Comput. Chem. (2018)
Keyphrases
- energy landscape
- discovery process
- simulated annealing
- denoising
- three dimensional
- sampling strategy
- random sampling
- collective intelligence
- analysis of gene expression data
- coarse grained
- sampling methods
- data mining
- knowledge discovery
- drug discovery
- probabilistic model
- dna computing
- latent variables
- sample size
- sampling algorithm
- molecular dynamics
- similarity measure
- image segmentation