Surrogate-based analysis of interactions via local effect smooths
problem Detecting and characterizing feature interactions in machine learning models
method Surrogate-based analysis using generalized additive models
result Empirical validation of effectiveness for pairwise interactions
The central task in modeling complex dynamical systems is parameter estimation. This task involves numerous evaluations of a computationally expensive objective function. Surrogate-based optimization introduces a computationally efficient predictive model that approximates the value of the objective function. The stand…
MVRSM optimizes expensive functions with mixed variables, outperforming state-of-the-art methods.
problem Minimizing expensive functions with mixed continuous and integer variables.
method Mixed-Variable ReLU-based Surrogate Modelling (MVRSM) using rectified linear units.
result MVRSM outperforms state-of-the-art methods on synthetic and real-life benchmarks.
YAHPO Gym introduces a new benchmark for evaluating hyperparameter optimization methods.
problem Evaluating and comparing hyperparameter optimization methods on well-curated benchmark suites.
method Surrogate-based benchmark collection of 14 scenarios, each with multi-fidelity and multi-objective hyperparameter optimization problems.
result Surrogate-based benchmarks produce more faithful results than tabular benchmarks.
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.
UA-SABI uses surrogates to speed up Bayesian inference for expensive models.
problem Inference for computationally expensive models is slow and uncertain.
method Combines surrogate modeling with Amortized Bayesian Inference (ABI) to propagate uncertainties.
result Reliable, fast, and repeated Bayesian inference for expensive models is achieved.
Mouse dynamics is a potential means of authenticating users. Typically, the authentication process is based on classical machine learning techniques, but recently, deep learning techniques have been introduced for this purpose. Although prior research has demonstrated how machine learning and deep learning algorithms c…
Multi-expert L2D underfits more severely, requiring new methods.
problem Underfitting in multi-expert L2D settings.
method PiCCE (Pick the Confident and Correct Expert), a surrogate-based method.
result PiCCE effectively reduces multi-expert L2D to a single-expert-like problem, resolving underfitting.
The paper proposes a scalable framework for uncertainty quantification and propagation in surrogate-based Bayesian inference.
problem Uncertainty in surrogate models and its impact on inference and decision-making.
method Bayesian inference methods for surrogate models with measurement data.
result Scalable framework for uncertainty quantification and propagation in surrogate models.
Deep learning methods improve subsurface flow modeling efficiency.
problem Efficiently modeling subsurface flow with uncertain parameters.
method Two categories of deep-learning based inverse modeling methods: surrogate-based and direct.
result Deep-learning methods significantly accelerate subsurface flow modeling.
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.
Autodock is a widely used molecular modeling tool which predicts how small molecules bind to a receptor of known 3D structure. The current version of AutoDock uses meta-heuristic algorithms in combination with local search methods for doing the conformation search. Appropriate settings of hyperparameters in these algor…
ASEs use surrogate estimation to efficiently evaluate model performance with minimal labels.
problem Efficient model evaluation with limited labels.
method Surrogate-based estimation and active learning.
result ASEs offer greater label-efficiency than current methods for deep neural networks.
Bayesian Optimization tackles hidden constraints in architecture optimization.
problem Optimizing system architectures with hidden constraints using expensive physics-based simulations.
method Surrogate-based optimization with Gaussian Process models, including strategies for handling failed evaluations.
result Best performance achieved with a mixed-discrete GP predicting Probability of Viability (PoV) and minimum PoV threshold selection.
VBMC+VIQR outperforms noisy models in Bayesian inference.
problem Bayesian inference with noisy likelihoods in complex models.
method Gaussian process surrogates, expected information gain, variational interquantile range.
result VBMC+VIQR achieves state-of-the-art performance in noisy inference benchmarks.
OptIMIS method improves SRAM yield estimation efficiency and accuracy.
problem Efficient estimation of SRAM failure probability with shrinking technology nodes.
method Generalized norm minimization method, optimal manifold concept, onion sampling, neural coupling flow.
result OptIMIS method delivers up to 3.5x efficiency and 3x accuracy over state-of-the-art methods.
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.
The computational efficiency of approximate Bayesian computation (ABC) has been improved by using surrogate models such as Gaussian processes (GP). In one such promising framework the discrepancy between the simulated and observed data is modelled with a GP which is further used to form a model-based estimator for the …
Signal estimation problems with smoothness and sparsity priors can be naturally modeled as quadratic optimization with ℓ0-"norm" constraints. Since such problems are non-convex and hard-to-solve, the standard approach is, instead, to tackle their convex surrogates based on ℓ1-norm relaxations. In this paper…
An augmented Lagrangian (AL) can convert a constrained optimization problem into a sequence of simpler (e.g., unconstrained) problems, which are then usually solved with local solvers. Recently, surrogate-based Bayesian optimization (BO) sub-solvers have been successfully deployed in the AL framework for a more global …
New active learning framework for multiclass classification beyond realizability assumption.
problem Active learning in non-realizable settings with convex model classes.
method Surrogate risk minimization, epoch-based fitting, aggregation of models.
result Achieves label and sample complexity comparable to prior work in non-realizable settings.
This study explains and mitigates inflated returns and turnover in SPO-based portfolio optimization.
problem Inflated returns and excessive turnover in SPO-based portfolio optimization.
method KKT-based interpretation of portfolio decisions as ranking over adjusted scores, empirical evaluation of stabilization mechanisms.
result Realistic output constraints and portfolio-level turnover control improve SPO-based strategies.
Local surrogate models, to approximate the local decision boundary of a black-box classifier, constitute one approach to generate explanations for the rationale behind an individual prediction made by the back-box. This paper highlights the importance of defining the right locality, the neighborhood on which a local su…
We investigate to what extent alternative variants of Artificial Neural Networks (ANNs) are susceptible to adversarial attacks. We analyse the adversarial robustness of conventional, stochastic ANNs and Spiking Neural Networks (SNNs) in the raw image space, across three different datasets. Our experiments reveal that s…
Estimates long-term effects of new treatments using historical and short-term data.
problem Estimating long-term effects of novel treatments with limited historical data.
method Surrogate indices, dynamic treatment effect estimation, and double machine learning combined in a unified pipeline.
result Consistent and asymptotically normal estimates of long-term effects under Markovian assumption.
PPAT uses predictions to improve risk estimation in active testing.
problem Exploiting informative predictions from black-box models for efficient risk estimation.
method Combines LURE estimator with prediction-powered control variate.
result PPAT outperforms existing methods in risk estimation and uncertainty quantification.
GUESS improves surrogate model accuracy with adaptive sampling.
problem Creating accurate surrogate models with limited data.
method Gradient and Uncertainty Enhanced Sequential Sampling (GUESS) using predictive uncertainty and Taylor expansion.
result GUESS achieved highest sample efficiency compared to other strategies.
MF BO combines MFO and BO to optimize expensive problems.
problem Expensive engineering design optimization problems.
method Gaussian process-based multi-fidelity surrogates and acquisition functions.
result Structured understanding of MF BO.
This paper develops mfEGRA, a multifidelity active learning method using data-driven adaptively refined surrogates for failure boundary location in reliability analysis. This work addresses the issue of prohibitive cost of reliability analysis using Monte Carlo sampling for expensive-to-evaluate high-fidelity models by…
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.
In multi-objective Bayesian optimization and surrogate-based evolutionary algorithms, Expected HyperVolume Improvement (EHVI) is widely used as the acquisition function to guide the search approaching the Pareto front. This paper focuses on the exact calculation of EHVI given a nondominated set, for which the existing …
Human stablecoin transactions predict political risk in cryptocurrency markets.
problem Predicting political risk in cryptocurrency markets.
method Structural break analysis and surrogate-based robustness tests.
result Human-driven stablecoin transactions shift significantly before major political events.
mlr3mbo is a modular R toolbox for Bayesian optimization.
problem Efficiently solving optimization problems with multiple objectives and constraints.
method Bayesian optimization with support for multi-objective, multi-point proposals, parallelization, and custom algorithms.
result mlr3mbo performs competitively with state-of-the-art optimizers and robustly handles various optimization regimes.
Study uses topological signatures to quantify financial market complexity.
problem Capturing temporal organization beyond volatility measures.
method Null validated topological approach using L1 norm of persistence landscapes. result Persistence landscape norms reveal dynamical structure during market stress.
New approach improves robustness of deep neural networks without overfitting.
problem Adversarial vulnerability of deep neural networks.
method Non-zero-sum bilevel formulation of adversarial training.
result Algorithm matches and outperforms state-of-the-art attacks, maintains robustness, and avoids overfitting.
AL-SPCE improves reliability analysis for complex systems with active learning and SPCE.
problem Efficiently analyzing reliability of complex, computationally expensive models with intrinsic randomness.
method Active learning framework using stochastic polynomial chaos expansions (SPCE) to reduce computational burden.
result AL-SPCE maintains high accuracy in reliability estimates while significantly improving efficiency.
Large uncertainties in many phenomena have challenged decision making. Collecting additional information to better characterize reducible uncertainties is among decision alternatives. Value of information (VoI) analysis is a mathematical decision framework that quantifies expected potential benefits of new data and ass…
Optimizing nonlinear systems involving expensive computer experiments with regard to conflicting objectives is a common challenge. When the number of experiments is severely restricted and/or when the number of objectives increases, uncovering the whole set of Pareto optimal solutions is out of reach, even for surrogat…
Identification of a groundwater contaminant source simultaneously with the hydraulic conductivity in highly-heterogeneous media often results in a high-dimensional inverse problem. In this study, a deep autoregressive neural network-based surrogate method is developed for the forward model to allow us to solve efficien…
SOCRATES uses LLMs to automate simulation optimization of complex systems.
problem Optimizing complex, expensive-to-sample stochastic systems.
method Two-stage procedure: replica construction and meta-optimization.
result Adaptive hybrid optimization schedule for real systems.
In this paper, a new sequential surrogate-based optimization (SSBO) algorithm is developed, which aims to improve the global search ability and local search efficiency for the global optimization of expensive black-box models. The proposed method involves three basic sub-criteria to infill new samples asynchronously to…
Surrogate models improve tidal model calibration efficiency.
problem Efficiently calibrate complex tidal models for climate change scenarios.
method Proposes two surrogate-based methods to replace complex models: PODEn3DVAR and POD-PCE-3DVAR.
result Both methods show superior convergence and robustness to noise compared to classical 3DVAR.
A deep-learning-based surrogate model is developed and applied for predicting dynamic subsurface flow in channelized geological models. The surrogate model is based on deep convolutional and recurrent neural network architectures, specifically a residual U-Net and a convolutional long short term memory recurrent networ…
Randomizing the Fourier-transform (FT) phases of temporal-spatial data generates surrogates that approximate examples from the data-generating distribution. We propose such FT surrogates as a novel tool to augment and analyze training of neural networks and explore the approach in the example of sleep-stage classificat…
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.
Enhanced aerodynamic design using machine learning and Gaussian processes.
problem High computational costs and local optima in adjoint-based aerodynamic optimization.
method Surrogate-based framework combining deep neural networks and Gaussian processes.
result Improves accuracy and reduces computational cost compared to adjoint-based methods.
Study compares high-dimensional BO algorithms on 24 functions.
problem Challenges in optimizing high-dimensional problems with BO.
method Comparison of five BO algorithms on 24 BBOB functions at varying dimensions.
result BO outperforms CMA-ES for limited evaluations, trust regions show promise.
Adaptive learning rates improve FTPL's BOBW guarantees in bandit problems.
problem Improving Follow-the-Perturbed-Leader's BOBW guarantees in bandit problems.
method Introducing surrogate probability functions to compute adaptive learning rates without exact probabilities.
result BOBW guarantees for FTPL with Pareto perturbations for any α>1.