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Riemannian Archetypal Analysis: Interpretable non-linear data analysis on deformed star distributions Characterizing the Representational Capacity of Neural Processes A lift for input-convex neural network training Private Adaptive Covariance Estimation via Gaussian Graphical Models CurveRL: Principled Distribution-Aware Context Reweighting for LLM Reasoning Feature Learning in Wide Neural Networks under $μ$P: Identifiability and Sparse-Dictionary Decomposition of the Mean-Field Limit Learning Treatment Effects during Resource Allocation via Priority-Queue Randomization Courtroom Analogy: New Perspective on Uncertainty-Aware Classification The Behavioral Credibility Trilemma: When Calibrated Autonomy Becomes Impossible Deployment-complete benchmarking Goal-driven Bayesian Optimal Experimental Design for Robust Decision-Making Under Model Uncertainty Optimal Non-Asymptotic Edgeworth Expansions for Multivariate Neural Network Outputs Causality as the Statistical Conscience of Artificial Intelligence: From Pearl's Ladder to Trustworthy Machines Detecting Metastable Basins in High Dimensions via Marginal Trajectory Distribution Discrimination Mapping the Schedule x Bit-Width Boundary in Sub-100M Quantisation-Aware Training On the Benefits of Free Exploration for Regret Minimization in Multi-Armed Bandits Efficient Benchmarking Is Just Feature Selection and Multiple Regression Robust OT-Guided Generative Residual Domain Adaptation for Bike-Sharing Demand Prediction under Temporal Domain Shift Any-Dimensional Invariant Universality Entrywise Error Bounds for Spectral Ranking with Semi-Random Adversaries Training-Free Looped Transformers Diffusion-based Denoising Beats Vanilla Score Matching in Parameter Estimation: A Theoretical Explanation Uncertainty-aware classification and triage of structural heart disease using electrocardiography and echocardiography metrics LLM Sparsity Prior for Robust Feature Selection Operationalizing Individual Fairness via Gradient Descent and Bradley-Terry Models Coupled Training with Privileged Information and Unlabeled Data Asymmetric Scaling Laws from Sparse Features Dirichlet-Based Monte Carlo Dropout for Uncertainty Estimation in Neural Networks Learning Kernel-Based MDPs from Episodic Preferential Feedback Move on Muon : A Hamiltonian probability gradient flow perspective of Muon optimizer On the Stability of Spherical Hellinger-Kantorovich Flows and Their Implications for Differential Privacy Are Targeted Data Poisoning Attacks as Effective as We Think? 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Ensembles and Weight Aggregation Assessing the Operational Viability of Foundation Models for Time Series Forecasting Distributionally Robust Transfer Learning with Structurally Missing Covariates, with Application to Cross-National Cardiac Arrest Prediction Optimal Dimension-Free Sampling for Regularized Classification Instance-Optimal Estimation with Multiple LLM Judges on a Budget When Is Next-Token Prediction Useful? Marginalization, Ergodicity, Mixture Identifiability, Local Sufficiency, RAG, Tools, and Programming Entropy Equivalence Testing Understanding and Improving Noisy Embedding Techniques in Instruction Finetuning KAPLAN: Kolmogorov-Arnold Prognostic Learnable Activation Networks for Survival Analysis Anytime Training with Schedule-Free Spectral Optimization HawkesLLM: Semantic Uncertainty Propagation in Agentic Text Simulation
Uncertainty in AI-driven Monte Carlo simulations
Dimitrios Tzivrailis, Alberto Rosso, Eiji Kawasaki · 2025-06-17 · via stat updates on arXiv.org

In the study of complex systems, evaluating physical observables often requires sampling representative configurations via Monte Carlo techniques. These methods rely on repeated evaluations of the system's energy and force fields, which can become computationally expensive. To accelerate these simulations, deep learning models are increasingly employed as surrogate functions to approximate the energy landscape or force fields. However, such models introduce epistemic uncertainty in their predictions, which may propagate through the sampling process and affect the simulation's macroscopic behavior. In our work, we present the Penalty Ensemble Method (PEM) to quantify epistemic uncertainty and mitigate its impact on Monte Carlo sampling. Our approach introduces an uncertainty-aware modification of the Metropolis acceptance rule, which increases the rejection probability in regions of high uncertainty, thereby enhancing the reliability of the simulation outcomes.