A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?
Agustinus KristiadiFelix Strieth-KalthoffMarta SkretaPascal PoupartAlán Aspuru-GuzikGeoff PleissPublished in: CoRR (2024)
Keyphrases
- optimization algorithm
- optimization method
- knowledge discovery
- global optimization
- optimization methods
- bayesian inference
- neural network
- monte carlo sampling
- optimization problems
- discovery process
- constrained optimization
- optimization process
- molecular structure
- scientific discovery
- discrete optimization
- parameter estimation
- maximum likelihood
- data driven
- bayesian networks
- image segmentation
- decision trees
- information systems