Exact expressions for double descent and implicit regularization in over-parameterized models.
problem Understanding the generalization error of over-parameterized models like deep neural networks.
method Surrogate random design to replace standard i.i.d. design, leading to exact expressions for mean squared error and implicit regularization.
result Exact non-asymptotic expressions for double descent and implicit regularization in over-parameterized models.
Enhanced Gaussian process models accelerate optimization and posterior approximation.
problem Improving the accuracy and speed of Gaussian process models for optimization and inference.
method Introduces a random exploration step to classical GP-UCB algorithms, facilitating faster convergence.
result New algorithms achieve nearly optimal convergence rates and provide bounds for Hellinger distance.
The paper proposes a method to assess surrogate heterogeneity in non-randomized data.
problem Lack of methods to evaluate surrogate heterogeneity in non-randomized data.
method Proposes a framework using meta-learners to assess surrogate heterogeneity in real-world data.
result Identifies individuals for whom the surrogate is a valid replacement of the primary outcome.
New method uses sparse random features for crashworthiness analysis.
problem Efficient surrogate modelling for uncertainty quantification.
method Sparse Random Features combined with self-supervised dimensionality reduction.
result Superiority over state-of-the-art techniques in crashworthiness analysis.
Active learning is a type of sequential design for supervised machine learning, in which the learning algorithm sequentially requests the labels of selected instances from a large pool of unlabeled data points. The objective is to produce a classifier of relatively low risk, as measured under the 0-1 loss, ideally usin…
Sparse matrix decomposition identifies key design variables for ICF experiments.
problem Improving predictive capability of ICF simulation codes through better understanding of design inputs and outcomes.
method Sparse Principal Component Analysis (SPCA) and Random Forest (RF) surrogate model.
result Identified clusters of design variables related to physical processes, revealing important variables not previously considered.
This research optimizes plate structures to reduce vibrations in vehicles and aircraft.
problem Minimizing structural vibrations in engineering systems for improved passenger comfort.
method Guided flow matching design optimization integrating generative flow matching and surrogate model.
result Generated plate designs with reduced vibrations compared to random search and other methods.
We present a framework for automatically structuring and training fast, approximate, deep neural surrogates of stochastic simulators. Unlike traditional approaches to surrogate modeling, our surrogates retain the interpretable structure and control flow of the reference simulator. Our surrogates target stochastic simul…
A new sampling strategy improves reliability and robustness optimization for complex designs.
problem High sample requirements for optimizing reliability and robustness in complex designs.
method Local Latin Hypercube Refinement (LoLHR) for multi-objective design uncertainty optimization.
result LoLHR achieves better results compared to other surrogate-based strategies.
This study proposes an efficient surrogate for Darcy flow inverse problems.
problem Efficiently constructing accurate surrogate models for high-dimensional complex inverse problems.
method Sequential Bayesian design strategy to acquire a locally accurate surrogate model focusing on high-probability regions.
result The proposed method accelerates inversion accuracy and computational speed.
Bayesian surrogate models reduce uncertainty in high-dimensional design optimisation problems.
problem Uncertainty in high-dimensional inputs for complex computational models.
method Variational Bayesian inference for constructing statistical surrogates with Gaussian process priors and KL divergence for approximation.
result The RDVGP surrogate provides accurate and versatile approximations for robust structural optimisation.
REMAL: Residual Equilibrium Manifold Active Learning for Surrogate-Based Multidisciplinary Design Analysis
problem Multidisciplinary design analysis of coupled engineering systems requires solving equilibrium states where all disciplinary coupling variables are consistent.
method Residual manifold surrogate modeling framework for coupled systems.
result REMAL learns a surrogate model of the joint residual manifold via multitask Gaussian process models.
Optimizes UUV hull design with a two-orders-of-magnitude speedup.
problem Designing efficient underwater vehicle hulls using CFD simulations.
method Bayesian Optimization-LCB algorithm and DNN-based surrogate model.
result Two-orders-of-magnitude speedup in design optimization process.
This paper proposes an ensemble of Gaussian processes for Bayesian optimization.
problem Optimizing expensive black-box functions with limited evaluations.
method An ensemble of Gaussian processes (EGP) for adaptive surrogate modeling, combined with Thompson sampling (TS) for function sampling.
result The proposed EGP-TS method achieves better optimization results than single-GP approaches.
A new framework uses an Incremental Transformer to design geopolymer mixtures efficiently.
problem Designing geopolymer mixtures with limited data and physical constraints.
method Topology-aware surrogate framework guided by Incremental Transformer.
result The design space is redundant, with fewer effective mixture regimes.
A computer code can simulate a system's propagation of variation from random inputs to output measures of quality. Our aim here is to estimate a critical output tail probability or quantile without a large Monte Carlo experiment. Instead, we build a statistical surrogate for the input-output relationship with a modest …
Proposes a simple algorithm to generate data similar to real series.
problem Generating data similar to real series with constraints.
method Random permutation of Monte Carlo generated numbers, accepted if objective function is minimized.
result Demonstrated by generating S\&P 500 log-returns.
Polynomial chaos surrogates handle intrinsic noise in stochastic models.
problem Handling intrinsic noise in stochastic models with parametric uncertainty.
method Developed a PCE surrogate on a joint space of intrinsic and parametric uncertainty using Rosenblatt transformations and Karhunen-Loeve expansion.
result Quantified intrinsic noise contribution to model output variance using PCE Sobol indices.
This work tackles robust optimization with multiple objectives for structural design.
problem Optimizing structural design under uncertainty for multiple conflicting objectives.
method Adaptive surrogate modeling using Kriging to approximate computationally expensive models.
result The importance of replacing the heating system in building renovations is highlighted.
Bayesian DOE accelerates experimental design with improved efficiency.
problem Enhancing experimental design efficiency and reliability.
method Bayesian framework, conditional density estimation, informative data selection.
result Significantly improved computational efficiency of experimental design.
SMT-EX enhances SMT for explaining surrogate models of mixed-variable design problems.
problem Making decisions and understanding complex systems using surrogate models of mixed-variable design problems.
method Integrates explainability techniques into SMT, including Shapley Additive Explanations, Partial Dependence Plot, and Individual Conditional Expectations.
result Demonstrates versatility in addressing diverse problem characteristics.
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.
Design optimization techniques are often used at the beginning of the design process to explore the space of possible designs. In these domains illumination algorithms, such as MAP-Elites, are promising alternatives to classic optimization algorithms because they produce diverse, high-quality solutions in a single run,…
Machine learning models estimate nutrient concentrations from water quality surrogates.
problem Estimating high frequency nutrient concentrations from limited in-situ measurements.
method Used machine learning (Random Forests) to estimate nutrient concentrations using surrogate measures.
result Reduced RMSE by up to 60.1% compared to linear models, with additional sensors not providing significant benefits.
Paper optimizes material microstructures with limited data using probabilistic methods.
problem Optimizing material properties with uncertain process-structure-property links.
method Flexible probabilistic formulation, data-driven surrogate, active learning.
result Significant improvement in accuracy with small training data.
LOL-GP model improves surrogate modeling of expensive simulators.
problem Costly computer simulations for complex systems.
method Local transfer learning Gaussian process.
result Improved surrogate performance over existing methods.
Unified framework for modeling hierarchical spaces in design problems.
problem Challenges in modeling hierarchical, conditional, heterogeneous, or tree-structured domains.
method Unified framework combining feature modeling and graph theory, introducing meta and partially-decreed variables.
result Demonstrated effectiveness on complex system design problems, including neural networks and green-aircraft.
We describe GTApprox - a new tool for medium-scale surrogate modeling in industrial design. Compared to existing software, GTApprox brings several innovations: a few novel approximation algorithms, several advanced methods of automated model selection, novel options in the form of hints. We demonstrate the efficiency o…
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.
Develops active learning for Jump Gaussian Process models.
problem Optimizing experimental designs and steering data acquisition in complex systems.
method Active learning of piecewise Jump Gaussian Process (Jump GP) models, accounting for model bias.
result Demonstrates the importance of accounting for model bias in Jump GP models.
The aim of the present paper is to develop a strategy for solving reliability-based design optimization (RBDO) problems that remains applicable when the performance models are expensive to evaluate. Starting with the premise that simulation-based approaches are not affordable for such problems, and that the most-probab…
Computational simulations with different fidelity have been widely used in engineering design. A high-fidelity (HF) model is generally more accurate but also more time-consuming than an low-fidelity (LF) model. To take advantages of both HF and LF models, multi-fidelity surrogate models that aim to integrate informatio…
Bayesian deep learning improves building energy simulation accuracy.
problem Uncertainty in surrogate models for building energy performance.
method Training dropout neural networks and stochastic variational Gaussian Processes.
result Surrogate models reduce errors by up to 30% with uncertainty-aware sampling.
A new tree-based model improves uncertainty estimation in sequential optimization.
problem Improving uncertainty estimation in sequential model-based optimization.
method Proposed a new ensemble of randomized trees (BwO forest) with bagging and oversampling.
result BwO forest outperforms existing tree-based models in various optimization scenarios.
Model discrimination identifies a mathematical model that usefully explains and predicts a given system's behaviour. Researchers will often have several models, i.e. hypotheses, about an underlying system mechanism, but insufficient experimental data to discriminate between the models, i.e. discard inaccurate models. G…
Differentiable pipeline replaces non-differentiable CAE components for shape optimization.
problem Gradient-based optimization is limited by non-differentiable components in CAE workflows.
method Surrogate models replace non-differentiable pipeline components, enabling gradient-based optimization.
result Gradient-based shape optimization possible without differentiable solvers.
A new method optimizes complex engineering designs under uncertainty efficiently.
problem Optimizing large, uncertain engineering designs with limited resources.
method Multi-level informed optimization via decomposed Kriging.
result Significantly faster and more accurate optimization compared to state-of-the-art methods.
Deep adaptive sampling improves surrogate modeling for complex systems.
problem Statistical errors in random sampling for high-dimensional problems.
method DAS^2 method, using deep generative models to refine training sets.
result Reduces statistical errors in approximating solutions for low-regularity problems.
Conformal Candidate Certification advances offline MBO by certifying candidate designs with statistical guarantees.
problem Offline model-based optimization
method Conformal Candidate Certification (CCC)
result CCC certifies 16.7% of an aggressive proposal pool with 0.990 empirical coverage at nominal 0.90.
BITS for GAPS uses Bayesian methods to improve surrogate model accuracy in complex systems.
problem Improving surrogate model accuracy in complex physical systems with uncertainty.
method Bayesian Information-Theoretic Sampling for hierarchical Gaussian Process Surrogates.
result Increased expected information gain and predictive accuracy by targeting high-uncertainty regions.
EHVI outperforms scalarized EI in MOBO for molecule design.
problem Benchmarking MOBO strategies for molecule design.
method Compared EHVI against fixed-weight scalarized EI in MOBO.
result EHVI consistently outperforms scalarized EI in molecular optimization tasks.
This paper proposes a new approach to construct high quality space-filling sample designs. First, we propose a novel technique to quantify the space-filling property and optimally trade-off uniformity and randomness in sample designs in arbitrary dimensions. Second, we connect the proposed metric (defined in the spatia…
Pseudo-Bayesian Optimization improves black-box function optimization using simple local regression.
problem Optimizing expensive black-box functions with uncertainty quantification.
method Axiomatic framework for convergence guarantees, combined with simple local regression and randomized prior.
result Empirically superior algorithms outperform state-of-the-art benchmarks in various applications.
Derivative-informed models improve financial surrogates for accurate hedging and risk management.
problem Developing fast surrogate models for financial derivatives and risk quantities.
method Derivative-informed operator learning framework combining neural operators, random features, and tangent sensitivity equations.
result The framework reduces hedging and risk errors by 40-76% compared to standard surrogates.
DeepICMGP surrogate models multiple outputs efficiently.
problem Challenges in modeling dependencies between multiple outputs using traditional multi-output GPs.
method Introduces hierarchical coregionalization structures across layers in DGPs.
result Demonstrates competitive performance and active learning strategies.
This paper characterizes and designs loss functions for robust classification with abstention.
problem Ensuring robustness against adversarial attacks and knowing when to abstain from prediction.
method Proposes adversarial robust reject option loss and characterizes surrogates for calibration.
result Shifted Double Ramp Loss and Shifted Double Sigmoid Loss satisfy the calibration conditions.
Active sampling improves design space exploration for analog circuits.
problem Efficiently exploring the space of design features in analog circuits with many parameters.
method Combining drastic dimension reduction with sensitivity analysis and Bayesian surrogate modeling for active sampling.
result The proposed active sampling flow outperforms traditional Monte-Carlo sampling.
In this work we provide a theoretical framework for structured prediction that generalizes the existing theory of surrogate methods for binary and multiclass classification based on estimating conditional probabilities with smooth convex surrogates (e.g. logistic regression). The theory relies on a natural characteriza…