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.
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.
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.
New method uses surrogate gradients to train efficient spiking networks on neuromorphic hardware.
problem Training high-performing spiking networks on analog neuromorphic hardware is challenging due to device mismatch and lack of efficient algorithms.
method Introduces a general in-the-loop learning framework based on surrogate gradients.
result Learning self-corrects for device mismatch, resulting in competitive spiking network performance.
GyroSwin models plasma turbulence with neural nets, reducing costs and capturing neglected nonlinearities.
problem Understanding plasma turbulence in fusion reactors, which impairs confinement and limits reactor design.
method Introduces GyroSwin, a scalable 5D neural surrogate that approximates 5D nonlinear gyrokinetic simulations.
result GyroSwin outperforms reduced models in heat flux prediction and captures turbulent energy cascade.
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.
Active learning reduces SP calculations by 90%.
problem Efficiently calculating saddle points in energy functions.
method Active learning framework with GPR and GAD.
result Significant reduction in the number of expensive evaluations.
Framework learns surrogates for molecular dynamics across multiple time-scales.
problem Stable molecular dynamics simulations require small time-steps, but long-time-scale moments need repeated simulations.
method Implicit Transfer Operator Learning with denoising diffusion probabilistic models and SE(3) equivariant architecture.
result Models can generate self-consistent stochastic dynamics across multiple time-scales.
Bayesian optimization with Gaussian processes speeds up searches for stationary points.
problem Accelerating searches for stationary points on potential energy surfaces.
method Unified Bayesian optimization view using Gaussian process regression with derivative observations, inverse-distance kernels, and active learning.
result Surrogates can reduce the number of expensive electronic structure evaluations by an order of magnitude.
Enhanced tabular benchmarks for energy-efficient neural architecture search.
problem Energy consumption in deep learning models.
method Introducing EC-NAS, an enhanced tabular benchmark with energy consumption data.
result EC-NAS reveals a balance between energy usage and accuracy in neural architecture search.
Active learning speeds up antibody affinity prediction.
problem Challenging to identify mutations enhancing antibody affinity.
method Iterative proposal of promising sequences for simulation.
result Accelerates search for improved binders.
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.
Linear-Core Surrogates combine fast optimization and statistical efficiency in classification and structured prediction.
problem The trade-off between smoothness and margin-based losses in classification and structured prediction.
method Linear-Core (LC) Surrogates, a family of convex loss functions that stitch a linear core to a smooth tail.
result LC Surrogates achieve fast linear consistency rates while maintaining differentiability and strict H-consistency bounds. 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…
DeepONet accelerates nuclear DT inference with high accuracy and efficiency.
problem Real-time prediction and model evaluation in nuclear systems.
method Deep Neural Operator (DeepONet) for surrogate modeling.
result DeepONet outperforms traditional ML methods in accuracy and speed.
CoNBONet improves reliability analysis of complex systems with fast, energy-efficient predictions.
problem Time-dependent reliability analysis of nonlinear systems under stochastic excitations is computationally demanding.
method CoNBONet combines deep operator networks with neuroscience-inspired neuron models for fast, energy-efficient inference.
result CoNBONet provides reliable coverage of failure probabilities with theoretical guarantees.
Develops a method to explain deep learning models for complex systems.
problem Rapid simulation-based prototyping of complex systems with high-dimensional CVs and QoIs.
method Moment-independent global sensitivity analysis using differential mutual information.
result Surrogate model driven by mutual information provides useful rankings and optimizations.
EnCF improves data assimilation for implicit, non-smooth observations.
problem Data assimilation challenges with implicit, many-to-one observations.
method EnCF uses a stochastic controlled flow to update forecast distributions.
result EnCF outperforms Kalman filters for non-Gaussian, implicit observations.
STORM enables edge computing for empirical risk minimization.
problem Training models on edge devices for streaming data.
method Online sketching for empirical risk minimization.
result STORM can estimate least-squares objective accurately.
EBIL simplifies IL by estimating expert energy as reward, achieving effective performance.
problem Recovering optimal policy from expert demonstrations without reward signals.
method EBIL uses a two-stage solution: first estimating expert energy as reward, then learning policy.
result EBIL achieves effective performance and interpretable reward signals.
This study examines biases in flow matching samplers using finite-sample estimation.
problem Biases in flow matching samplers when using finite-sample surrogates.
method Finite-sample plug-in estimation and hierarchy of empirical FM models.
result Exact empirical minimizer and smoothed plug-in regime identified for affine conditional flows.
New bounds show polyhedral surrogates are optimal for generalization.
problem Proving generalization rates for polyhedral loss functions.
method Developed two general results for polyhedral surrogates.
result Polyhedral surrogates provide linear surrogate regret bounds, translating directly to target rates.
New method reduces uncertainty in AI-driven Monte Carlo simulations.
problem Epistemic uncertainty in AI surrogate models affects Monte Carlo sampling outcomes.
method Penalty Ensemble Method (PEM) modifies Metropolis acceptance rule to increase rejection probability in uncertain regions.
result PEM enhances reliability of Monte Carlo simulations by reducing uncertainty propagation.
A simpler metric for latent space geometry.
problem Complexity in capturing geometric structure of data manifolds.
method Prior-based approximate latent Riemannian metric.
result The proposed metric is simple, efficient, and robust.
New method optimizes sensor placement for stochastic systems efficiently.
problem Optimizing sensor placements for black-box stochastic systems with computational constraints.
method Trains a joint energy-based model on simulation data to learn parameter and solution distributions, allowing efficient sensor placement.
result Demonstrates lower computational cost and more informative sensor locations compared to conventional approaches.
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…
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…
Wind farm layout optimisation tackles space constraints with Bayesian multi-objective approach.
problem Optimizing wind farm layout due to limited space and conflicting objectives.
method Set-based multi-objective Bayesian optimisation using Gaussian process.
result Demonstrates potential of set-based Bayesian multi-objective optimisation for wind farm layout.
We formalize and study the natural approach of designing convex surrogate loss functions via embeddings, for problems such as classification, ranking, or structured prediction. In this approach, one embeds each of the finitely many predictions (e.g.\ rankings) as a point in Rd, assigns the original loss val…
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.
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…
SRMC framework reduces Monte Carlo variance by history-based sampling in high-dimensional spaces.
problem Efficient sampling in high-dimensional discrete or continuous state spaces.
method Score-Repellent Monte Carlo (SRMC) framework that summarizes history through running average of score evaluations.
result Improves estimator variance and mode coverage with constant memory usage.
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.
FaIRGP model improves climate emulation with physical interpretability.
problem Lack of physical interpretability in data-driven emulators.
method Bayesian approach to a data-driven emulator of energy balance equations.
result Demonstrates skillful emulation of global and spatial surface temperatures.
Thanks to their versatility, ease of deployment and high-performance, surrogate models have become staple tools in the arsenal of uncertainty quantification (UQ). From local interpolants to global spectral decompositions, surrogates are characterised by their ability to efficiently emulate complex computational models …
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.
We present surrogate regret bounds for arbitrary surrogate losses in the context of binary classification with label-dependent costs. Such bounds relate a classifier's risk, assessed with respect to a surrogate loss, to its cost-sensitive classification risk. Two approaches to surrogate regret bounds are developed. The…
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.
Adversarial consistency depends on the uniqueness of adversarial Bayes classifiers.
problem Consistency of adversarial surrogate losses is not guaranteed.
method Connected consistency of adversarial surrogate losses to the uniqueness of adversarial Bayes classifiers.
result A convex surrogate loss is statistically consistent for adversarial learning if and only if the adversarial Bayes classifier is unique.
New method simplifies checking consistency of differentiable loss functions.
problem Verifying consistency of differentiable loss functions is difficult.
method Developed a new approach called strong indirect elicitation (strong IE) to simplify checking consistency.
result Strong IE is equivalent to calibration for strongly convex, differentiable surrogates.
Paper bounds convergence rate of adversarial surrogate risk.
problem Vulnerability of binary classification models to adversarial attacks.
method Characterizes conditions for adversarial consistency and provides surrogate risk bounds.
result Surrogate risk bounds quantify the rate of convergence of adversarial classification risk.
Paper introduces new loss functions for multi-class abstention learning.
problem Learning with multi-class classification and the ability to abstain.
method Developed new families of surrogate losses for abstention.
result Proved strong consistency guarantees for new surrogate losses.
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.
We establish linear regret bounds for convex smooth losses using Fenchel-Young losses.
problem Establishing linear regret bounds for convex smooth losses.
method Constructing a convex smooth surrogate loss using Fenchel-Young losses generated by the convolutional negentropy.
result We derive a smooth loss with a linear surrogate regret bound.
GINNs combine deep learning with PGMs for physics-based multiscale systems.
problem Intrinsic computational bottlenecks and lack of sufficient data for QoI estimation.
method Hybrid approach combining deep learning with probabilistic graphical models, informed by structured priors for CVs.
result GINNs produce tight confidence intervals for non-Gaussian QoIs.
We study the rates of convergence from empirical surrogate risk minimizers to the Bayes optimal classifier. Specifically, we introduce the notion of \emph{consistency intensity} to characterize a surrogate loss function and exploit this notion to obtain the rate of convergence from an empirical surrogate risk minimizer…
A new framework improves reinforcement learning algorithms with policy guarantees.
problem Designing efficient and stable reinforcement learning algorithms.
method A general framework (FMA-PG) based on functional mirror ascent that constructs surrogate functions enabling policy improvement guarantees.
result The proposed framework enables policy improvement guarantees that hold regardless of policy parameterization, and recovers important heuristics.