Directory containing the source code for training neural networks to learn the distance array for atoms in MD simulation of RNA molecules in solutions with varying ions type and concentration
- Variational Autoencoder (latent space regularized, t-SNE plots of encoded data from different MD runs cluster by concentrations of ions and types of ions)
- Conditional Variational Autoencoder (work in progress)
- Goal: generate prediction of distance array for out-of-distribution ions concentration
Directory containing the source code for running molecular dynamics simulation in varying ions concentration and types.
Code archive