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.
LazyDINO efficiently solves high-dimensional Bayesian inverse problems with fast and scalable solutions.
problem High-dimensional nonlinear Bayesian inverse problems with expensive parameter-to-observable maps.
method LazyDINO combines derivative-informed neural surrogates and lazy map variational inference for efficient posterior approximation.
result Significant cost reduction in amortized Bayesian inversion, achieving one to two orders of magnitude improvement.
Unified framework for sampling and approximating high-dimensional energy landscapes.
problem Sampling and approximating complex energy landscapes in physical systems with constraints and energy barriers.
method Formulates a minimax optimization problem that jointly adapts surrogate approximation and adaptive sampling.
result Demonstrates effectiveness in biomolecular systems with up to 30 collective variables.
Proposes a method for inference in high-dimensional classification with non-differentiable surrogate losses.
problem Lack of inference procedures for identifying driving factors in high-dimensional classification with non-differentiable surrogate losses.
method Kernel-smoothed decorrelated score and cross-fitted version for hypothesis tests and interval estimators.
result Valid and superior inference methods for high-dimensional classification with non-differentiable surrogate losses.
Develops a numerical algorithm for stochastic impulse control using regression surrogates.
problem Optimal impulse control in stochastic processes.
method Generates statistical surrogates for continuation and intervention functions, recursively trained over simulated state trajectories.
result Demonstrates flexibility and extensibility of the numerical scheme through case studies.
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.
We study critera for a pair ({Xn}, {Yn}) of approximating processes which guarantee closeness of moments by generalizing known results for the special case that Yn=Y for all n and Xn converges to Y in probability. This problem especially arises when working with surrogate models, e.g. …
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.
Bayesian optimization uses BNNs as efficient surrogate models for expensive function evaluations.
problem Optimizing expensive objective functions using Gaussian process surrogates.
method Study of Bayesian neural networks (BNNs) as alternatives to standard Gaussian process (GP) surrogates for optimization.
result Infinite-width BNNs are particularly promising, especially in high dimensions.
Sparse Bayesian learning improves rational approximations for complex-valued models.
problem Efficiently approximate complex-valued models with high non-linearity.
method Sparse Bayesian learning applied to rational approximation of complex-valued models.
result Sparse Bayesian learning reduces computational cost while maintaining accuracy.
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.
Neural surrogate predicts SPN rates from token trajectories.
problem Challenging parameter estimation in SPNs with covariates.
method 1D Convolutional Residual Network trained on Gillespie-simulated SPN realizations.
result Surrogate predicts rate-function coefficients with RMSE = 0.043.
A new method for incorporating preferences in multi-objective Bayesian optimization.
problem Incorporating preferences in computationally expensive multi-objective optimization problems.
method Building independent surrogate models on each objective function and using Generalised value distribution to approximate the scalarizing function.
result The proposed multi-surrogate approach outperforms the mono-surrogate approach on benchmark and real-world problems.
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…
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 study consistency properties of machine learning methods based on minimizing convex surrogates. We extend the recent framework of Osokin et al. (2017) for the quantitative analysis of consistency properties to the case of inconsistent surrogates. Our key technical contribution consists in a new lower bound on the ca…
Paper introduces efficient methods for estimating cross-partial derivatives and sensitivity indices.
problem Efficiently estimating cross-partial derivatives and sensitivity indices in complex models.
method Using randomized points and constraints, the paper develops estimators with optimal convergence rates and low bias.
result The estimators achieve optimal rates of convergence and do not suffer from the curse of dimensionality.
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…
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.
This paper develops efficient surrogate models for optimization of complex dynamical systems.
problem Computational expense in solving complex dynamical systems through numerical simulation.
method Combination of proper orthogonal decomposition and radial basis functions for constructing low-dimensional surrogate models.
result Surrogate models reduce computational time for optimization problems while maintaining accuracy.
Paper proposes using tree-based surrogate models for efficient Shapley computation.
problem Efficient computation of Shapley values using conditional expectations.
method Surrogate model-based tree for approximating Shapley and SHAP values.
result The proposed algorithm improves accuracy and unifies global interpretation.
Optimize black-box simulators with local generative models.
problem Optimizing non-differentiable, stochastic simulators with intractable likelihoods.
method Differentiable local surrogate models based on deep generative models.
result Local surrogates enable gradient-based optimization, faster than baseline methods.
Surrogate models speed up RL training in dynamic systems.
problem High computational cost of high-fidelity simulations.
method Developed and tested surrogate models for RL training.
result Surrogate models can significantly accelerate RL training.
Researchers develop methods to reduce simulation costs for cardiovascular modeling.
problem High computational cost of high-fidelity simulations in cardiovascular modeling.
method Use low-fidelity approximations, neural networks, and normalizing flows to construct surrogates.
result Validated methods reduce computational cost while maintaining accuracy.
Gaussian process regression helps approximate Bayesian inverse problems efficiently.
problem Computational intractability of Bayesian posterior distributions in inverse problems.
method Gaussian process regression to build a surrogate model for the likelihood.
result Error between true and approximate posterior can be bounded by weighted L2-norm error between true and approximate likelihood. New PG losses improve decision optimization in misspecified models.
problem Improving decision optimization in models that are not perfectly specified.
method Introducing Perturbation Gradient (PG) losses to connect decision loss with directional derivatives and optimizing using gradient techniques.
result PG losses yield best-in-class policies asymptotically, even in misspecified settings.
New method reduces PDE surrogate model training costs by selectively acquiring time steps.
problem High computational cost of generating training data for PDE surrogate models.
method STAP (Selective Time-Step Acquisition for PDEs) framework that acquires only important time steps.
result Demonstrated effectiveness on several benchmark PDEs, reducing training costs.
The paper uses model-based trees to create interpretable surrogate models for complex machine learning models.
problem Interpreting complex machine learning models.
method Using model-based trees to partition feature space and create interpretable models.
result Model-based trees generate optimal surrogate models that balance interpretability and performance.
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.
This paper investigates the control of an ML component within the Covariance Matrix Adaptation Evolution Strategy (CMA-ES) devoted to black-box optimization. The known CMA-ES weakness is its sample complexity, the number of evaluations of the objective function needed to approximate the global optimum. This weakness is…
Paper proposes hybrid modeling to improve surrogate accuracy using multiple data sources.
problem Improving surrogate model accuracy by integrating simulation and real-world data.
method Two novel probabilistic approaches: separate and combined surrogates with weighting strategy.
result Hybrid models improve predictive accuracy and coverage compared to single-source surrogates.
KrigHedge uses Gaussian processes to approximate option Greeks efficiently.
problem Computing option Greeks in complex models is computationally expensive or inexact.
method Gaussian process surrogates trained on noisy option prices, with analytical differentiation for sensitivities.
result The method provides accurate Delta approximations and quantifies hedging loss.
This paper develops nudging algorithms using learned surrogates for state estimation in dynamical systems.
problem Estimating the state of a dynamical system from partial observations when dynamics are unknown or expensive to simulate.
method Unified finite-dimensional analysis of nudging algorithms employing learned surrogate models of the dynamics.
result Nudging algorithms with surrogate models retain exponential convergence up to an explicit error floor.
Optimal sampling strategy improves prediction accuracy with surrogate variables under measurement constraints.
problem Measurement-constrained datasets and lack of labeled data.
method A-optimality criterion for optimal sampling, leveraging surrogate variables.
result Achieves lower asymptotic variance and reduced empirical mean squared error.
This work improves surrogate models for balancing accuracy and cost in multi-fidelity methods.
problem Balancing accuracy and computational cost in multi-fidelity methods.
method Develops context-aware surrogate models for multi-fidelity importance sampling and Bayesian inverse problems.
result Context-aware surrogate models can lead to runtime speedups of up to one order of magnitude.
DeepONets improve surrogate modeling for engineering systems.
problem Accurately modeling complex PDEs for engineering systems.
method DeepONets specialize in approximating mathematical operators for PDEs.
result DeepONets achieve high prediction accuracy and zero-shot capability.
The minimization of loss functions is the heart and soul of Machine Learning. In this paper, we propose an off-the-shelf optimization approach that can minimize virtually any non-differentiable and non-decomposable loss function (e.g. Miss-classification Rate, AUC, F1, Jaccard Index, Mathew Correlation Coefficient, etc…
ConfEviSurrogate improves surrogate model accuracy and uncertainty quantification.
problem Uncertainty in surrogate models hinders reliable analysis.
method Introduces ConfEviSurrogate, a novel model that learns evidential distributions, separates uncertainty sources, and provides reliable prediction intervals.
result Demonstrates accurate predictions and robust uncertainty estimates in various simulations.
Improving predictive understanding of Earth system variability and change requires data-model integration. Efficient data-model integration for complex models requires surrogate modeling to reduce model evaluation time. However, building a surrogate of a large-scale Earth system model (ESM) with many output variables i…
Paper proves CFlows can approximate any diffeomorphism and applies it in Bayesian optimization.
problem Proving the universality of CFlows in approximating diffeomorphisms.
method Deriving the universality of Para-CFlows through affine coupling layers and invertible linear transforms.
result Para-CFlows can approximate any diffeomorphism in C^k-norm.
AEGiS optimizes expensive function evaluations asynchronously.
problem Optimizing expensive black-box functions efficiently.
method Asynchronous ε-Greedy Bayesian Optimisation combining greedy search and Thompson sampling.
result AEGiS outperforms existing asynchronous BO methods.
New method integrates real and synthetic data to improve machine learning models.
problem Expensive or impractical collection of high-quality data limits machine learning.
method Weighted empirical risk minimization approach for integrating surrogate data.
result Integrating surrogate data can significantly reduce test error on the original distribution.
Meta-materials simulation sped up with energy surrogates.
problem Challenging simulation of complex meta-materials due to high-fidelity PDEs.
method Learned component-level surrogates using neural networks to model stored potential energy.
result Surrogates enable accurate macroscopic behavior simulation without full structure simulation.
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.
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…
TgAE constructs surrogates for inverse modeling with theory-guided training.
problem Creating accurate surrogates for inverse modeling with limited data.
method Theory-guided Auto-Encoder (TgAE) framework based on CNN architecture.
result TgAE surrogate achieves satisfactory accuracy and efficiency in uncertainty quantification and parameter inversion.
Bayesian method improves approximate model posteriors.
problem Poor uncertainty quantification in approximate Bayesian inference.
method Optimizing a transformation of the approximate posterior to maximize a scoring rule.
result Significant reduction in bias and improvement in posterior coverage properties.
Gaussian surrogates improve Poisson imaging performance at low doses.
problem Improving Poisson imaging performance at low doses.
method Analysis of Poisson and Gaussian surrogate reconstruction objectives under Poisson noise.
result Gaussian surrogates can achieve MSE comparable to Poisson MAP at low doses.