Related papers: Sample-efficient Multi-objective Molecular Optimiz…
The sample efficiency of Bayesian optimization(BO) is often boosted by Gaussian Process(GP) surrogate models. However, on mixed variable spaces, surrogate models other than GPs are prevalent, mainly due to the lack of kernels which can…
Gasoline blending scheduling uses resource allocation and operation sequencing to meet a refinery's production requirements. The presence of nonlinearity, integer constraints, and a large number of decision variables adds complexity to this…
In this work, we consider the problem of Quality-Diversity (QD) optimization with multiple objectives. QD algorithms have been proposed to search for a large collection of both diverse and high-performing solutions instead of a single set…
Many real-world problems, such as airfoil design, involve optimizing a black-box expensive objective function over complex structured input space (e.g., discrete space or non-Euclidean space). By mapping the complex structured input space…
Design optimization of engineering systems with multiple competing objectives is a painstakingly tedious process especially when the objective functions are expensive-to-evaluate computer codes with parametric uncertainties. The…
Bayesian Optimization (BO) is a powerful method for optimizing black-box functions by combining prior knowledge with ongoing function evaluations. BO constructs a probabilistic surrogate model of the objective function given the covariates,…
GFlowNets are a promising alternative to MCMC sampling for discrete compositional random variables. Training GFlowNets requires repeated evaluations of the unnormalized target distribution or reward function. However, for large-scale…
In confirmatory clinical trials, it has been proposed to use a simple iterative graphical approach to construct and perform intersection hypotheses tests with a weighted Bonferroni-type procedure to control type I errors in the strong…
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann…
Many-objective optimisation, a subset of multi-objective optimisation, involves optimisation problems with more than three objectives. As the number of objectives increases, the number of solutions needed to adequately represent the entire…
This study investigates the application of Bayesian Optimization (BO) for the hyperparameter tuning of neural networks, specifically targeting the enhancement of Convolutional Neural Networks (CNN) for image classification tasks. Bayesian…
Multi-fidelity Bayesian optimization (MFBO) accelerates the search for the global optimum of black-box functions by integrating inexpensive, low-fidelity approximations. The central task of an MFBO policy is to balance the cost-efficiency…
Bayesian optimization (BO) is a typical approach to solve expensive optimization problems. In each iteration of BO, a Gaussian process(GP) model is trained using the previously evaluated solutions; then next candidate solutions for…
Preferential Bayesian optimization (PBO) is a framework for optimizing a decision-maker's latent preferences over available design choices. While preferences often involve multiple conflicting objectives, existing work in PBO assumes that…
Genetic algorithms have been widely used in many practical optimization problems. Inspired by natural selection, operators, including mutation, crossover and selection, provide effective heuristics for search and black-box optimization.…
In this paper, we deal with batch Bayesian Optimization (Bayes-Opt) problems over a box and we propose a novel bi-objective optimization (BOO) acquisition strategy to sample points where to evaluate the objective function. The BOO problem…
Large-scale multiobjective optimization problems (LSMOPs) are characterized as involving hundreds or even thousands of decision variables and multiple conflicting objectives. An excellent algorithm for solving LSMOPs should find…
Bayesian optimization with Gaussian processes has become an increasingly popular tool in the machine learning community. It is efficient and can be used when very little is known about the objective function, making it popular in expensive…
Bayesian Optimization (BO) with Gaussian Processes relies on optimizing an acquisition function to determine sampling. We investigate the advantages and disadvantages of using a deterministic global solver (MAiNGO) compared to conventional…
We study the novel problem of blackbox optimization of multiple objectives via multi-fidelity function evaluations that vary in the amount of resources consumed and their accuracy. The overall goal is to approximate the true Pareto set of…