Bayesian optimization improves with transfer learning for aircraft design.
problem Cold start problem in Bayesian optimization for aircraft design.
method Ensemble of surrogate models using transfer learning in a constrained Bayesian optimization framework.
result Significant improvement in convergence and prediction accuracy.
We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during materials design and discovery to find good material designs in as few experiments as p…
Bayesian design improves experimental optimization.
problem Computational challenges limit BED practical use.
method Recent advances in BED have reduced computational burdens.
result Effective BED design is now feasible.
Combines multi-fidelity and asynchronous batch methods for faster experimental design.
problem Designing optimal experimental setups for battery performance.
method Algorithm combining multi-fidelity and asynchronous batch Bayesian Optimization.
result Algorithm outperforms single-fidelity batch and multi-fidelity sequential methods.
Bayesian optimization improves molecule design by addressing three pitfalls.
problem Bayesian optimization pitfalls cause poor performance in molecule design.
method Identified and addressed three pitfalls: incorrect prior width, over-smoothing, and inadequate acquisition function maximization.
result Basic BO setup achieves highest performance on PMO benchmark.
Unified approach for Bayesian optimal experiment design using stochastic gradients.
problem Designing optimal experiments in high-dimensional settings.
method Stochastic gradient ascent to optimize variational lower bounds on expected information gain.
result Unified approach outperforms existing methods in higher dimensions.
PASOA optimizes Bayesian design by improving SMC samplers and EIG.
problem Sequential design optimization for accurate parameter inference.
method Sequential optimization using contrastive estimation, SMC samplers, and tempering.
result PASOA optimizes design and inference with improved consistency.
Enhances robustness in experimental design through Generalised Bayesian inference.
problem Poor inference and estimates of information gain when statistical model is incorrectly specified.
method Generalised Bayesian (Gibbs) inference framework applied to experimental design.
result GBOED enhances robustness to outliers and incorrect assumptions about noise distribution.
Optimizes hydrokinetic turbine design using morphing and Bayesian optimization.
problem Designing optimal hydrokinetic turbine shapes due to high cost and geometric constraints.
method Design-by-Morphing (DbM) and Mixed variable, Multi-Objective Bayesian Optimization (MixMOBO).
result Optimized shapes lead to maximum power output with minimal evaluations.
BOED improves SBI by optimizing experimental designs and inference functions.
problem Efficiently use experimental resources for better inference on complex models.
method Link mutual information bounds between SBI and BOED, optimizing both design and inference.
result BOED improves inference in real-world simulators in epidemiology and biology.
Optimizes PCB stack-up design for high-speed circuits.
problem Efficiently optimize many parameters in PCB stack-up design.
method Parallel and intelligent Bayesian optimization for stripline design.
result Improves accuracy and efficiency of PCB stack-up optimization.
Bayesian optimization improved for nanophotonic device design.
problem Scalability and derivative information limitations in Bayesian optimization.
method Combining forward shape derivatives and iterative inversion scheme.
result Optimal designs of nanophotonic devices achieved with fewer iterations.
LaMBO optimizes biological sequences using autoencoders and Bayesian optimization.
problem Bayesian optimization for drug design is limited by discrete, high-dimensional decision variables.
method Jointly trains denoising autoencoder with a Gaussian process head for gradient-based optimization in latent space.
result LaMBO outperforms genetic optimizers and requires no large pretraining corpus.
Bayesian optimization reduces hyperparameters for mixed variable design problems.
problem Optimizing designs with a large number of mixed continuous, integer, and categorical variables.
method Adaptive dimension reduction using partial least squares for fewer hyperparameters.
result Significant improvement in performance compared to genetic algorithms.
A new method designs batches for Bayesian optimization more efficiently.
problem Efficiently designing batches for Bayesian optimization to reduce total time.
method Minimal Terminal Variance (MTV) acquisition function, optimizing I-optimality criterion.
result MTV designs batches more efficiently than other methods, as shown by numerical experiments.
New method tackles constrained optimization in multi-fidelity Bayesian optimization.
problem Efficiently identifying feasible regions in constrained optimization problems.
method Proposes CMFBO method with novel acquisition functions.
result Demonstrates effectiveness on synthetic problems and real-world ICF and joint design problems.
TALBO optimizes latent spaces for evolving design objectives.
problem Temporal drift in design objectives.
method GP-prior variational autoencoder for time-varying latent space.
result Consistently outperforms LSBO baselines across varying drift speeds and objectives.
Paper proposes an unbiased optimization method for Bayesian experimental design.
problem Maximizing expected information gain in Bayesian experimental design.
method Randomized multilevel Monte Carlo (MLMC) method combined with stochastic gradient descent.
result An unbiased estimator for the gradient of expected information gain.
Bayesian optimization reduces computational effort in aircraft design optimization.
problem High computational cost in industrial aircraft design optimization.
method Constrained Bayesian optimization (Super Efficient Global Optimization with Mixture of Experts)
result Significant computational efficiency improvements over existing Isight optimizers.
CO-BED optimizes experiments using Bayesian methods and information theory.
problem Optimizing experiments in a context-dependent manner.
method Formalizes contextual optimization with Bayesian experimental design, employing information-theoretic principles and black-box variational methods.
result CO-BED provides a general solution for contextual optimization problems.
vsOED optimizes experiment design with reinforcement learning for Bayesian models.
problem Optimizing the sequence of experiments in Bayesian models for efficient data collection.
method Reinforcement learning with variational posterior approximations to optimize design policy.
result vsOED achieves superior sample efficiency compared to existing methods.
BoGA combines evolutionary search with Bayesian optimization for efficient protein design.
problem Designing novel proteins with specific characteristics is challenging due to sequence space complexity.
method BoGA integrates a genetic algorithm with Bayesian optimization to efficiently explore sequence space.
result BoGA accelerates discovery of high-confidence binders for diverse protein design objectives.
Bayesian sOED uses PG reinforcement learning for efficient experiment design.
problem Optimizing sequential experiments for nonlinear models with limited data.
method Formulated as POMDP, solved via PG methods with neural network parameterization.
result Demonstrated advantages over batch and greedy designs in contaminant source inversion.
We use deep reinforcement learning to optimize experimental designs efficiently.
problem Optimizing sequential experimental designs with limited exploration and black-box models.
method Reduced the optimal design problem to an MDP and solved it with deep reinforcement learning.
result Our approach achieves state-of-the-art performance on both continuous and discrete design spaces.
Active inference minimizes expected free energy for optimal behavior.
problem Understanding and optimizing behavior in complex systems.
method Combines Bayesian decision theory, optimal Bayesian design, and the free energy principle.
result Active inference emerges as a unified framework for information-seeking, utility maximization, and goal-directed behavior.
Bayesian optimization reduces materials design costs by 10x.
problem Expensive materials design search space with mixed variables.
method Uncertainty-aware machine learning models for mixed numerical and categorical variables.
result Frequentist and Bayesian models perform differently in mixed-variable BO.
Materials design can be cast as an optimization problem with the goal of achieving desired properties, by varying material composition, microstructure morphology, and processing conditions. Existence of both qualitative and quantitative material design variables leads to disjointed regions in property space, making the…
A new method for experimental design focuses on predicting downstream quantities of interest.
problem Designs that maximize parameter learning may not maximize downstream quantity prediction.
method Likelihood-free goal-oriented optimal experimental design (LF-GO-OED) using ABC density ratio estimation.
result LF-GO-OED maximizes the expected information gain for downstream quantities.
Two Bayesian optimization methods tackle dynamic design spaces with mixed variables.
problem Optimizing complex systems with varying numbers and types of variables and constraints.
method Two Bayesian optimization approaches: budget allocation and kernel function.
result Both methods converge faster and more consistently than standard approaches.
GoBOED optimizes experiments for specific decision-making objectives, improving downstream outcomes.
problem Reducing parameter uncertainty does not always improve decision-making in critical settings.
method Combines variational posterior surrogate and differentiable convex decision layer for gradient-based design optimization.
result GoBOED identifies designs that better align with specific decision objectives and reveals wider optimal design windows.
New method uses neural networks to optimize experimental designs for complex models.
problem Designing experiments for complex, intractable models with high computational cost.
method Neural mutual information estimation for mutual information maximization.
result Optimal experimental designs and posterior inference can be jointly determined.
New method integrates latent variables for Bayesian Optimization of materials with both qualitative and quantitative factors.
problem Bayesian Optimization for materials design with mixed qualitative and quantitative variables.
method Integrates latent variables for mixed-variable Gaussian process modeling within the Bayesian Optimization framework.
result LVGP provides superior modeling accuracy compared to existing methods for mixed-variable problems.
New method optimizes experiments under constraints.
problem Adapting BED to dynamic constraints in real-world tasks.
method Offline pre-training of an amortized policy and posterior network with online multi-step lookahead planning.
result Significantly more informative design sequences than existing methods.
BioBO optimizes gene perturbation design using Bayesian optimization with biological priors.
problem Efficient design of genomic perturbation experiments in drug discovery.
method Integrates Bayesian optimization with multimodal gene embeddings and enrichment analysis.
result Improves labeling efficiency by 25-40% and identifies top-performing perturbations more effectively.
Gradient-free framework for Bayesian experimental design in complex systems.
problem Optimal experimental design in systems where gradient information is unavailable.
method Combines EKI and ALDI for optimization and sampling, with approximations for scalable utility estimation.
result Demonstrates robust, accurate, and efficient experimental design in various complex systems.
Bayesian optimization has become a fundamental global optimization algorithm in many problems where sample efficiency is of paramount importance. Recently, there has been proposed a large number of new applications in fields such as robotics, machine learning, experimental design, simulation, etc. In this paper, we foc…
Automatic Chemical Design is a framework for generating novel molecules with optimized properties. The original scheme, featuring Bayesian optimization over the latent space of a variational autoencoder, suffers from the pathology that it tends to produce invalid molecular structures. First, we demonstrate empirically …
Developing a range-aware Bayesian optimization framework for discovering diverse designs within target property windows.
problem Discovering multiple, distinct solutions within target property windows.
method Range-aware Bayesian optimization framework.
result Consistently recovers larger and more diverse sets of valid designs.
Adapts Bayesian optimization for mixed constraints in aircraft design.
problem Optimizing expensive black box functions with mixed constraints.
method Super efficient global optimization with upper trust bound for constraints, Gaussian process uncertainty, refinement procedure.
result Superior performance on aircraft design problem compared to state-of-the-art solvers.
Bayesian-guided method selects optimal design from large candidate pool.
problem Optimizing complex structures with high-fidelity evaluations.
method Bayesian active learning with surrogate modeling.
result Optimal design identified with minimal oracle evaluations.
JADAI optimizes design and inference for parameter estimation.
problem Parameter estimation with active optimization of design variables.
method Jointly trains a policy, history network, and inference network to minimize posterior error.
result Achieves superior or competitive performance across benchmarks.
Paper uses transfer learning and Bayesian optimization to reduce DNA sequence design experiments.
problem Designing many similar DNA sequences for specific applications is expensive and time-consuming.
method Combines transfer learning with Bayesian optimization to reduce experiment count.
result Total number of experiments can be significantly reduced by sharing information between tasks.
LES optimizes designs by sampling descent sequences, achieving strong sample efficiency.
problem Optimizing large, complex design spaces is infeasible and unnecessary.
method LES uses Bayesian optimization to target solutions reachable by iterative optimizers.
result LES achieves strong sample efficiency compared to existing methods.
Adapts Bayesian optimization for uncertain outcomes using stochastic sampling.
problem Optimizing with uncertain or stochastic outcomes in scientific and engineering problems.
method Proposes SSBO, a new framework that handles uncertainty and myopic decision making.
result SSBO techniques effectively optimize standard and applied problems.
Bayesian optimization for risk measures in uncertain decision-making.
problem Optimizing functions involving risk measures in uncertain environments.
method Modeling the objective function as a Gaussian process to improve sampling efficiency.
result Substantial improvement in sampling efficiency for risk measure optimization.
Proposes qPO, a new acquisition strategy for batched Bayesian optimization that maximizes the probability of including the optimum.
problem Efficiently identifying top-performing compounds from a large chemical library.
method qPO (multipoint Probability of Optimality) acquisition strategy that maximizes the probability of including the true optimum.
result Empirical evidence shows that qPO is competitive with and complements other state-of-the-art methods in batched Bayesian optimization.
Novel approach to Bayesian experimental design for non-exchangeable data.
problem Optimal experimental design for non-exchangeable data.
method Inside-Out SMC2 algorithm embedded in particle Markov chain Monte Carlo framework. result Efficacy demonstrated on a set of dynamical systems.
Enhances BO with expert preferences about abstract properties.
problem Lack of expert knowledge in BO for black-box experimental design.
method Human-AI collaboration to incorporate expert preferences into surrogate modeling.
result Superior performance compared to baselines in synthetic and real-world datasets.