Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning.
Marzieh SaeedimasineRoja RahmaniAlexander P. LyubartsevPublished in: J. Chem. Inf. Model. (2024)
Keyphrases
- machine learning
- molecular dynamics
- machine learning algorithms
- machine learning methods
- learning algorithm
- feature selection
- kernel methods
- three dimensional
- knowledge representation
- pattern recognition
- simulation data
- text classification
- knowledge discovery
- natural language
- machine learning approaches
- artificial intelligence
- learning tasks
- combining multiple
- drug discovery
- numerical simulations
- computational biology
- information extraction
- active learning
- reinforcement learning
- decision trees
- protein folding
- supervised machine learning
- dna computing
- information retrieval
- data mining
- learning problems
- microarray
- learning systems
- model selection
- knowledge acquisition
- supervised learning
- evolutionary algorithm
- computer vision