Generative Coarse-Graining of Molecular Conformations.
Wujie WangMinkai XuChen CaiBenjamin Kurt MillerTess E. SmidtYusu WangJian TangRafael Gómez-BombarelliPublished in: ICML (2022)
Keyphrases
- protein structure prediction
- protein folding
- protein structure
- molecular dynamics
- generative model
- three dimensional
- low energy
- amino acids
- secondary structure
- data driven
- dna computing
- drug design
- protein sequences
- computational biology
- molecular structure
- discriminative learning
- database
- unsupervised learning
- virtual screening
- molecular structures
- drug discovery
- coarse grained
- high throughput