Generalizes NTK for surrogate gradient learning in neural networks.
problem Lack of theoretical foundation for surrogate gradient learning.
method Generalizes neural tangent kernel (NTK) for surrogate gradient learning (SGL).
result Surrogate gradient NTK provides a good characterization of SGL.
Gaussian process models simplify neural network behavior for easier understanding.
problem Understanding and predicting the behavior of deep learning systems.
method Constructing surrogate models using Gaussian processes from finite neural networks.
result Surrogate models capture phenomena like spectral bias and predict generalization well.
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.
Improved MALA method for neural networks uncertainty quantification.
problem Uncertainty quantification in Bayesian neural networks.
method Corrected Stochastic MALA (csMALA) with a simplified correction term.
result Improved surrogate posterior for quantifying uncertainties in neural networks.
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.
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…
Develops multi-modal neural network models for improved prediction and uncertainty quantification.
problem Improving prediction accuracy and uncertainty quantification for multi-modal data.
method Multi-modal Bayesian neural network models with conjugate last-layer estimation using SVI.
result Improved prediction accuracy and uncertainty quantification compared to uni-modal models.
Graph Neural Simulators improve data efficiency for PDE surrogates.
problem Lack of data efficiency in neural operators for PDE systems.
method Graph Neural Simulators (GNS) leverage message-passing and numerical time-stepping to learn PDE dynamics efficiently.
result GNS achieves less than 1% relative L2 error using only 3% of available trajectories.
Deep neural networks improve surrogate models for non-smooth quantities in uncertain geometries.
problem Building accurate surrogates for non-smooth quantities in uncertain geometries.
method Deep neural networks for point evaluation of solutions to interface problems with geometric uncertainties.
result Neural networks provide good surrogates without suffering from the curse of dimensionality.
INP accelerates stochastic simulations using deep Bayesian active learning.
problem Computational expense of stochastic simulations at fine-grained resolution.
method Interactive Neural Process (INP) framework combining spatiotemporal surrogate model and active learning acquisition function.
result STNP outperforms baselines in accelerating stochastic simulations and LIG achieves state-of-the-art for Bayesian active learning.
Deep neural networks provide meaningful uncertainty estimates for large-scale simulations.
problem Uncertainty estimates for deep neural network predictions from large-scale simulations.
method General variational inference approach to calibrate Bayesian uncertainties.
result Calibrated Bayesian uncertainties preserved physics-correlations in predicted quantities.
This work improves neural likelihood surrogates for stochastic models with a score-augmented loss.
problem Efficient parameter inference for stochastic models with computationally expensive likelihood functions.
method Score-augmented loss function for neural network likelihood surrogates.
result Improves surrogate quality at a lower computational cost compared to generating more data.
Study examines neural network surrogate models for uncertainty in heat conduction problems.
problem Capturing the full distribution of solution fields, especially at the tails.
method Comparison of feed-forward fully connected network and Deep Operator Network architectures using data-driven and physics-informed loss functions.
result Worst-case prediction errors are significantly larger than mean field errors, highlighting the importance of extreme samples.
Study on calibration and consistency of adversarial surrogate losses.
problem Designing robust classifiers with theoretical guarantees.
method Extensive analysis of H-calibration and H-consistency of adversarial surrogate losses.
result Some convex loss functions and supremum-based convex losses are not H-calibrated for important hypothesis sets.
The training of stochastic neural network models with binary (±1) weights and activations via continuous surrogate networks is investigated. We derive new surrogates using a novel derivation based on writing the stochastic neural network as a Markov chain. This derivation also encompasses existing variants of the s…
Proposes a method to improve surrogate models by incorporating sensitivity information.
problem Pruned neural networks often fail to capture sensitivities and uncertainties of original models.
method Combines Interval Adjoint Significance Analysis and Sobolev Training to accurately model sensitivities.
result Pruned models based on the proposed method better match original sensitivities.
Neural surrogates speed up 5D gyrokinetic simulations of plasma turbulence.
problem Expensive numerical simulations of plasma turbulence hinder fusion reactor design.
method Trained a hierarchical vision transformer in 5D to predict plasma quantities faster.
result Neural surrogates predict plasma quantities two orders of magnitude faster than numerical codes.
Bayesian optimization (BO) is an effective method of finding the global optima of black-box functions. Recently BO has been applied to neural architecture search and shows better performance than pure evolutionary strategies. All these methods adopt Gaussian processes (GPs) as surrogate function, with the handcraft sim…
Gradient-informed BNNs improve Bayesian optimization performance.
problem Improving Bayesian optimization with gradient information.
method Gradient-informed loss function for Bayesian neural networks.
result Gradient information enhances BNN predictions and BO convergence.
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.
Due to the need for robust uncertainty quantification, Bayesian neural learning has gained attention in the era of deep learning and big data. Markov Chain Monte-Carlo (MCMC) methods typically implement Bayesian inference which faces several challenges given a large number of parameters, complex and multimodal posterio…
The performance of deep neural networks crucially depends on good hyperparameter configurations. Bayesian optimization is a powerful framework for optimizing the hyperparameters of DNNs. These methods need sufficient evaluation data to approximate and minimize the validation error function of hyperparameters. However, …
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.
New algorithm optimizes PAC-Bayes bound without surrogate loss.
problem Mismatch between optimisation objective and generalisation bound in stochastic neural networks.
method Proposes a novel training algorithm that optimizes the PAC-Bayesian bound directly.
result Empirical results show improved performance over existing PAC-Bayesian training methods.
New method speeds up Bayesian inverse problem solving with neural operators.
problem Solving infinite-dimensional Bayesian inverse problems with high computational cost.
method Delayed-acceptance geometric MCMC driven by derivative-informed neural operator surrogates.
result Significant speedup in generating posterior samples (3-9 times faster).
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…
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.
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.
PFNs4BO uses neural processes for flexible Bayesian Optimization.
problem Efficient surrogate modeling for Bayesian Optimization.
method In-context learning of PFNs to approximate posterior predictive distribution.
result PFNs outperform traditional GP, BNN in BO tasks.
PANIS learns PDE surrogates for heterogeneous materials without solving the PDE.
problem Learning surrogates for parametrized PDEs in heterogeneous media.
method Physics-aware neural implicit solvers combining probabilistic learning and physics-informed discretization.
result Learned surrogates for effective solutions in heterogeneous materials without solving the reference problem.
Efficiently quantifies uncertainty in subsurface flow using neural networks guided by theory.
problem Uncertainty in dynamic subsurface flow predictions.
method Theory-guided Neural Network (TgNN) for efficient uncertainty quantification.
result TgNN surrogate improves efficiency of uncertainty quantification compared to MC method.
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. 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.
Develops a neural surrogate for proton dose calculation using Monte Carlo dropout uncertainty.
problem Computational demand in proton therapy workflows requiring repeated evaluations.
method Integrates Monte Carlo dropout into a neural network surrogate for fast, differentiable dose predictions and uncertainty quantification.
result Shows significant speedups over MC while retaining uncertainty information.
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.
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…
In Machine Learning as a Service, a provider trains a deep neural network and gives many users access. The hosted (source) model is susceptible to model stealing attacks, where an adversary derives a surrogate model from API access to the source model. For post hoc detection of such attacks, the provider needs a robust…
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.
Adversarial attacks are ineffective when the surrogate models are trained with different channel effects.
problem Adversarial attacks against wireless signal classifiers are ineffective when the adversary's surrogate model differs from the transmitter's classifier.
method Investigated different topologies to analyze how channel effects influence the performance of adversarial attacks.
result Surrogate models trained with different channel-induced inputs severely limit the attack performance.
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…
Neural networks have become very popular in surrogate modeling because of their ability to characterize arbitrary, high dimensional functions in a data driven fashion. This paper advocates for the training of surrogates that are consistent with the physical manifold -- i.e., predictions are always physically meaningful…
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.
Proposes a method to refine PDE-driven high-dimensional rare-event simulation.
problem Challenges in constructing accurate surrogates for rare-event simulation.
method Adaptive importance sampling framework that refines a locally constructed surrogate.
result Achieves accuracy comparable to true-model adaptive importance sampling with fewer high-fidelity evaluations.
Neural networks are increasingly used in complex (data-driven) simulations as surrogates or for accelerating the computation of classical surrogates. In many applications physical constraints, such as mass or energy conservation, must be satisfied to obtain reliable results. However, standard machine learning algorithm…
The paper develops a faster surrogate model for simulators using hybrid methods.
problem The need for faster validation of automotive technologies using simulators.
method Testing classical methods and building hybrid models combining them.
result A hybrid surrogate model outperforms classical methods in multivariate time series prediction.
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…
Bayesian neural networks with functional priors improve surrogate modeling in mechanics.
problem Challenges in integrating prior knowledge and quantifying uncertainties in high-dimensional NN parameter spaces.
method Anchored ensembling to integrate a priori information and learn low-rank correlations between NN parameters.
result Effective transfer of knowledge between function-space and parameter-space priors improves surrogate model accuracy and uncertainty estimation.
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.