Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization.
Jules LeguyMarta GlavatskikhThomas CauchyBenoit Da MotaPublished in: J. Cheminformatics (2021)
Keyphrases
- highly scalable
- memory efficient
- three dimensional
- highly efficient
- lightweight
- optimization algorithm
- computationally efficient
- maximum likelihood
- molecular dynamics
- robust optimization
- drug discovery
- tandem mass spectra
- genetic algorithm
- dna computing
- drug design
- single pass
- robust estimation
- optimization problems