Algorithms¶
EZFF comes with several algorithms for gradient-free single- and multi-objective parameterization of forcefields. Algorithms are provided from one of four optimization frameworks - Nevergrad, Platypus, PyMOO, and MOBOpt. The following algorithms are available in EZFF v1.0.
| Algorithm name | Algorithm type | Framework | Number of Objecives |
|---|---|---|---|
| ngopt_so | Adaptible meta-optimizer | Nevergrad | Single |
| twopointsde_so | Differential Evolution with 2-points crossover | Nevergrad | Single |
| portfoliodiscreteoneplusone_so | Genetic Algorithm for mixed discrete/continuous search spaces | Nevergrad | Single |
| oneplusone_so | One Plus One | Nevergrad | Single |
| twopointsde_so | Differential Evolution with 2-points crossover | Nevergrad | Single |
| cma_so | Covariance Matrix Adaptation Evolution Strategy | Nevergrad | Single |
| tbpsa_so | Test-based population size adaptation | Nevergrad | Single |
| pso_so | Particle Swarm Optimization | Nevergrad | Single |
| scrhammersleysearchplusmiddlepoint_so | Scrambled-Hammersley plus middle point single-shot optimization | Nevergrad | Single |
| randomsearch_so | Random sampling | Nevergrad | Single |
| nsga2_mo_pymoo | Nondominated Sorting Genetic Algorithm II | pymoo | Multiple |
| nsga3_mo_pymoo | Nondominated Sorting Genetic Algorithm III | pymoo | Multiple |
| unsga3_mo_pymoo | Unified Nondominated Sorting Genetic Algorithm III with tournament pressure | pymoo | Multiple |
| ctaea_mo_pymoo | Constrained Two-Archive Evolutionary Algorithm | pymoo | Multiple |
| smsemoa_mo_pymoo | S-Metric Selection Evolutionary Multiobjective Optimization Algorithm | pymoo | Multiple |
| rvea_mo_pymoo | Reference Vector Guided Evolutionary Algorithm | pymoo | Multiple |
| es_so_pymoo | Evolutionary Strategy | pymoo | Single |
| neldermead_so_pymoo | Nelder Mead | pymoo | Single |
| cmaes_so_pymoo | Covariance Matrix Adaptation Evolution Strategy | pymoo | Single |
| nsga2_mo_platypus | Nondominated Sorting Genetic Algorithm II | Platypus | Multiple |
| nsga3_mo_platypus | Nondominated Sorting Genetic Algorithm III | Platypus | Multiple |
| gde3_mo_platypus | Generalized Differential Evolution 3 | Platypus | Multiple |
| mobo | Multi-objective Bayesian Optimization | MOBOpt | Multiple |