Skeleton clustering detects clusters in high-dimensional data without needing prototypes.
problem Detecting clusters in high-dimensional data with irregular shapes.
method Skeleton clustering combines prototype methods, density-based clustering, and hierarchical clustering using surrogate density measures.
result Skeleton clustering reliably detects clusters in multivariate and high-dimensional data.
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.
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.
Survey of Monte Carlo methods for noisy, costly densities in reinforcement learning and ABC.
problem Dealing with intractable, costly, and noisy densities in real-world scenarios.
method Classification and description of Monte Carlo methodologies using surrogate models.
result Unified scheme and numerical comparisons of different methodologies.
Generative model prices basket options efficiently.
problem Real-time pricing of basket options with varying market inputs.
method Truncated path signatures and Mixture Density Networks (MDN) for learning the terminal density.
result The model produces small pricing errors and matches Monte Carlo simulations closely.
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.
Nonparametric empirical Bayes denoising on Riemannian manifolds
problem Denoising measurements on compact Riemannian manifolds
method Using a surrogate oracle denoiser based on the marginal distribution of measurements
result Achieving nearly the Bayes risk in a low-noise regime
This paper develops convex surrogates for optimizing the multi-label F-measure.
problem Optimizing the F-measure for multi-label classification is computationally hard.
method Designing convex surrogate losses calibrated for the F-measure.
result The F-measure for multi-label problems has a rank of at most s2+1. 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.
Bayesian framework predicts aerodynamic uncertainty from sparse measurements.
problem Calibrating aerodynamic models with sparse and uncertain measurements.
method Bayesian latent Gaussian process for surrogate model calibration.
result Calibrated surrogate model accurately predicts aerodynamic uncertainty.
We introduce the functional mean-shift algorithm, an iterative algorithm for estimating the local modes of a surrogate density from functional data. We show that the algorithm can be used for cluster analysis of functional data. We propose a test based on the bootstrap for the significance of the estimated local modes …
Fast, reliable, and error-bounded option pricing with neural networks
problem Fast, reliable, and error-bounded option pricing
method Mixture Density Network
result Out-of-sample CDF error of 1.4imes10−4 New method uses transport maps for efficient Bayesian inference.
problem Efficiently perform sequential Bayesian inference of static model parameters.
method Estimation of structured transport maps to extract conditional distributions.
result Gradient-based characterization of posterior density for online parameter estimation.
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.
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.
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.
Study proposes a differentiable surrogate loss function for optimizing Fβ score in binary classification with imbalanced data.
problem Non-differentiability of Fβ score makes it unsuitable for optimization by gradient-based learning. method Investigated relationship between Fβ score and loss functions, proposed a differentiable surrogate loss function. result Gradient paths of the proposed surrogate Fβ loss function approximate the gradient paths of the Fβ score. MBORE optimizes multi-objective problems using density-ratio estimation.
problem Optimizing complex, multi-objective functions with expensive evaluations.
method Extends BORE to multi-objective Bayesian optimisation, using density-ratio estimation.
result MBORE outperforms BO on high-dimensional and real-world problems.
Bayesian method refines surrogate models for accurate full waveform inversion.
problem Complex input/output relations in full waveform inversion make accurate surrogate models difficult.
method Iterative refinement of surrogate models using MCMC samples and progressively expanding frequency bandwidth.
result Highly accurate surrogate model across full bandwidth enables accurate final MCMC inversion.
Bayes-consistent disagreement discrepancy loss improves model robustness.
problem Distribution shift in real-world neural network deployment.
method Introducing a novel disagreement loss that is Bayes consistent.
result Proves existing surrogates for disagreement discrepancy are not Bayes consistent.
Continuous high frequency water quality monitoring is becoming a critical task to support water management. Despite the advancements in sensor technologies, certain variables cannot be easily and/or economically monitored in-situ and in real time. In these cases, surrogate measures can be used to make estimations by me…
A new method maps high-dimensional Bayesian inverse problems to lower dimensions.
problem High-dimensional Bayesian inverse problems with complex prior information.
method Data-driven VAE prior and KRnet map for posterior approximation in latent space.
result Efficiently reduces computational cost and approximates posterior distributions.
This work introduces a new metric to assess the fidelity of surrogate models to the underlying data-generating signal.
problem The limitations of fidelity-based explanations in explainable AI.
method Introduces the linearity score λ(f) to quantify the extent of a regression network's linear decodability. result High-fidelity surrogates can underperform compared to simpler models and even linear baselines trained directly on the data.
NoFAS combines variational inference and adaptive surrogate models for efficient inference of computationally expensive models.
problem Efficient inference of parameters from data with computationally expensive models.
method Variational inference with normalizing flow and adaptive surrogate model training.
result NoFAS reduces computational cost without sacrificing inferential accuracy.
Post-process Bayesian inference speeds up posterior approximation.
problem Leveraging pre-existing model evaluations for quick posterior approximation.
method Variational Sparse Bayesian Quadrature (VSBQ) using sparse Gaussian process (GP) surrogate model.
result VSBQ builds high-quality posterior approximations from existing optimization traces.
This paper analyzes the conflict between Hamming loss and subset accuracy in multi-label classification.
problem The conflict between Hamming loss and subset accuracy in multi-label classification.
method The paper analyzes the learning guarantees of algorithms optimizing Hamming loss and subset accuracy, providing theoretical bounds and experimental support.
result Optimizing Hamming loss with its surrogate loss can lead to good performance on subset accuracy in small label spaces, contrary to theoretical expectations.
BO method improved by density-ratio estimation for better efficiency and scalability.
problem Limitations in Bayesian optimization due to analytical tractability of predictive models.
method Reformulated Bayesian optimization by casting expected improvement as a binary classification problem.
result Improved efficiency and scalability of Bayesian optimization.
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.
Proves stability of cone-volume measure with nearly constant density.
problem Stability of cone-volume measure with near constant density.
method Proves stability of cone-volume measure with near constant density.
result Homothetic copy of the body is close to the unit ball in the L2-distance. The problem of maximizing precision at the top of a ranked list, often dubbed Precision@k (prec@k), finds relevance in myriad learning applications such as ranking, multi-label classification, and learning with severe label imbalance. However, despite its popularity, there exist significant gaps in our understanding of…
In likelihood-free settings where likelihood evaluations are intractable, approximate Bayesian computation (ABC) addresses the formidable inference task to discover plausible parameters of simulation programs that explain the observations. However, they demand large quantities of simulation calls. Critically, hyperpara…
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.
We consider Bayesian inference problems with computationally intensive likelihood functions. We propose a Gaussian process (GP) based method to approximate the joint distribution of the unknown parameters and the data. In particular, we write the joint density approximately as a product of an approximate posterior dens…
Complex classification performance metrics such as the Fβ-measure and Jaccard index are often used, in order to handle class-imbalanced cases such as information retrieval and image segmentation. These performance metrics are not decomposable, that is, they cannot be expressed in a per-example manner, which hinder…
Develops a new method for learning discrete distributions without embedding them in a continuous space.
problem Challenges in learning discrete distributions using current methodologies.
method Introduces a MAD invertible map and a mixed variational flow (MAD Mix) for discrete distributions.
result MAD Mix produces more reliable approximations than continuous-embedding flows.
SVI and GP surrogates improve calibration of ABMs in epidemiology.
problem Calibrating stochastic ABMs in epidemiology is computationally expensive.
method Stein Variational Inference (SVI) with Gaussian process (GP) surrogates.
result SVI maintains comparable predictive accuracy and calibration effectiveness to MCMC.
The area under the ROC curve (AUC) is a widely used performance measure in machine learning. Increasingly, however, in several applications, ranging from ranking to biometric screening to medicine, performance is measured not in terms of the full area under the ROC curve, but in terms of the \emph{partial} area under t…
Motivated by applications in hyperspectral imaging we investigate methods for approximating a high-dimensional non-negative matrix Y by a product of two lower-dimensional, non-negative matrices K and X. This so-called non-negative matrix factorization is based…
NDI learns from expert demonstrations by estimating occupancy measures.
problem Imitation Learning (IL) for complex systems.
method Density estimation of expert's occupancy measure followed by RL.
result NDI achieves state-of-the-art performance on control tasks.
Simulators often provide the best description of real-world phenomena. However, they also lead to challenging inverse problems because the density they implicitly define is often intractable. We present a new suite of simulation-based inference techniques that go beyond the traditional Approximate Bayesian Computation …
Deep learning model approximates stochastic responses.
problem Approximating stochastic responses using neural networks.
method Generative neural network with conditional maximum mean discrepancy (CMMD) loss.
result Excellent performance on benchmark problems.
Study predicts stream turbidity using surrogate data and meta-model.
problem Costly turbidity sensor deployment limits monitoring networks.
method Dynamic regression (ARIMA), LSTM, GAM models; surrogate covariates (rainfall, water level, temperature, solar exposure); meta-model combining strengths of individual models.
result ARIMA and GAM models with all covariates outperform single models; meta-model yields highest accuracy.
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which we compute invariant "solid harmonic scattering coefficients" that account for di…
Multitask Gaussian process regression reduces data generation costs for molecular property prediction.
problem Data bottleneck in training surrogate models for molecular properties.
method Multitask Gaussian process regression over heterogeneous data sources (CC and DFT).
result Predicts at CC-level accuracy with over an order of magnitude reduction in data generation cost.
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.
Surrogate modeling and uncertainty quantification tasks for PDE systems are most often considered as supervised learning problems where input and output data pairs are used for training. The construction of such emulators is by definition a small data problem which poses challenges to deep learning approaches that have…
New method improves solving combinatorial optimization problems with smoothed policies.
problem Solving combinatorial optimization problems repeatedly with varying instances.
method Smoothed policies with controlled random perturbations to linear oracle, leading to differentiable surrogate risk.
result Generalization bound decomposes excess risk into bias, estimation, and optimization components.
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…