Diagnosing and fixing common problems in Bayesian optimization for molecule design.
Austin TrippJosé Miguel Hernández-LobatoPublished in: CoRR (2024)
Keyphrases
- optimization problems
- problems involving
- engineering design
- optimum design
- structural design
- design process
- optimal design
- building blocks
- engineering problems
- mathematical programming
- benchmark problems
- design space
- monte carlo methods
- bayesian networks
- highly non linear
- combinatorial optimization
- optimization approaches
- design space exploration
- data mining
- software architecture
- knowledge based systems
- maximum likelihood
- user interface
- expert systems
- search algorithm
- objective function
- information systems