Uncertainty
Stability of Mean-Field Variational Inference
Sheng, Shunan, Wu, Bohan, Gonzรกlez-Sanz, Alberto, Nutz, Marcel
Mean-field variational inference (MFVI) is a widely used method for approximating high-dimensional probability distributions by product measures. This paper studies the stability properties of the mean-field approximation when the target distribution varies within the class of strongly log-concave measures. We establish dimension-free Lipschitz continuity of the MFVI optimizer with respect to the target distribution, measured in the 2-Wasserstein distance, with Lipschitz constant inversely proportional to the log-concavity parameter. Under additional regularity conditions, we further show that the MFVI optimizer depends differentiably on the target potential and characterize the derivative by a partial differential equation. Methodologically, we follow a novel approach to MFVI via linearized optimal transport: the non-convex MFVI problem is lifted to a convex optimization over transport maps with a fixed base measure, enabling the use of calculus of variations and functional analysis. We discuss several applications of our results to robust Bayesian inference and empirical Bayes, including a quantitative Bernstein--von Mises theorem for MFVI, as well as to distributed stochastic control.
Rao-Blackwellised Reparameterisation Gradients
Lam, Kevin, Bui, Thang, Deligiannidis, George, Teh, Yee Whye
Latent Gaussian variables have been popularised in probabilistic machine learning. In turn, gradient estimators are the machinery that facilitates gradient-based optimisation for models with latent Gaussian variables. The reparameterisation trick is often used as the default estimator as it is simple to implement and yields low-variance gradients for variational inference. In this work, we propose the R2-G2 estimator as the Rao-Blackwellisation of the reparameterisation gradient estimator. Interestingly, we show that the local reparameterisation gradient estimator for Bayesian MLPs is an instance of the R2-G2 estimator and Rao-Blackwellisation. This lets us extend benefits of Rao-Blackwellised gradients to a suite of probabilistic models. We show that initial training with R2-G2 consistently yields better performance in models with multiple applications of the reparameterisation trick.
Data-Driven High-Dimensional Statistical Inference with Generative Models
Crucial to many measurements at the LHC is the use of correlated multi-dimensional information to distinguish rare processes from large backgrounds, which is complicated by the poor modeling of many of the crucial backgrounds in Monte Carlo simulations. In this work, we introduce HI-SIGMA, a method to perform unbinned high-dimensional statistical inference with data-driven background distributions. In contradistinction to many applications of Simulation Based Inference in High Energy Physics, HI-SIGMA relies on generative ML models, rather than classifiers, to learn the signal and background distributions in the high-dimensional space. These ML models allow for efficient, interpretable inference while also incorporating model errors and other sources of systematic uncertainties. We showcase this methodology on a simplified version of a di-Higgs measurement in the $bbฮณฮณ$ final state, where the di-photon resonance allows for efficient background interpolation from sidebands into the signal region. We demonstrate that HI-SIGMA provides improved sensitivity as compared to standard classifier-based methods, and that systematic uncertainties can be straightforwardly incorporated by extending methods which have been used for histogram based analyses.
Missing Data Imputation by Reducing Mutual Information with Rectified Flows
Yu, Jiahao, Ying, Qizhen, Wang, Leyang, Jiang, Ziyue, Liu, Song
This paper introduces a novel iterative method for missing data imputation that sequentially reduces the mutual information between data and their corresponding missing mask. Inspired by GAN-based approaches, which train generators to decrease the predictability of missingness patterns, our method explicitly targets the reduction of mutual information. Specifically, our algorithm iteratively minimizes the KL divergence between the joint distribution of the imputed data and missing mask, and the product of their marginals from the previous iteration. We show that the optimal imputation under this framework corresponds to solving an ODE, whose velocity field minimizes a rectified flow training objective. We further illustrate that some existing imputation techniques can be interpreted as approximate special cases of our mutual-information-reducing framework. Comprehensive experiments on synthetic and real-world datasets validate the efficacy of our proposed approach, demonstrating superior imputation performance.
Direct Fisher Score Estimation for Likelihood Maximization
Khoo, Sherman, Wang, Yakun, Liu, Song, Beaumont, Mark
We study the problem of likelihood maximization when the likelihood function is intractable but model simulations are readily available. We propose a sequential, gradient-based optimization method that directly models the Fisher score based on a local score matching technique which uses simulations from a localized region around each parameter iterate. By employing a linear parameterization to the surrogate score model, our technique admits a closed-form, least-squares solution. This approach yields a fast, flexible, and efficient approximation to the Fisher score, effectively smoothing the likelihood objective and mitigating the challenges posed by complex likelihood landscapes. We provide theoretical guarantees for our score estimator, including bounds on the bias introduced by the smoothing. Empirical results on a range of synthetic and real-world problems demonstrate the superior performance of our method compared to existing benchmarks.
ALINE: Joint Amortization for Bayesian Inference and Active Data Acquisition
Huang, Daolang, Wen, Xinyi, Bharti, Ayush, Kaski, Samuel, Acerbi, Luigi
Many critical applications, from autonomous scientific discovery to personalized medicine, demand systems that can both strategically acquire the most informative data and instantaneously perform inference based upon it. While amortized methods for Bayesian inference and experimental design offer part of the solution, neither approach is optimal in the most general and challenging task, where new data needs to be collected for instant inference. To tackle this issue, we introduce the Amortized Active Learning and Inference Engine (ALINE), a unified framework for amortized Bayesian inference and active data acquisition. ALINE leverages a transformer architecture trained via reinforcement learning with a reward based on self-estimated information gain provided by its own integrated inference component. This allows it to strategically query informative data points while simultaneously refining its predictions. Moreover, ALINE can selectively direct its querying strategy towards specific subsets of model parameters or designated predictive tasks, optimizing for posterior estimation, data prediction, or a mixture thereof. Empirical results on regression-based active learning, classical Bayesian experimental design benchmarks, and a psychometric model with selectively targeted parameters demonstrate that ALINE delivers both instant and accurate inference along with efficient selection of informative points.
Generalization Analysis for Bayesian Optimal Experiment Design under Model Misspecification
Tang, Roubing, Sloman, Sabina J., Kaski, Samuel
In many settings in science and industry, such as drug discovery and clinical trials, a central challenge is designing experiments under time and budget constraints. Bayesian Optimal Experimental Design (BOED) is a paradigm to pick maximally informative designs that has been increasingly applied to such problems. During training, BOED selects inputs according to a pre-determined acquisition criterion. During testing, the model learned during training encounters a naturally occurring distribution of test samples. This leads to an instance of covariate shift, where the train and test samples are drawn from different distributions. Prior work has shown that in the presence of model misspecification, covariate shift amplifies generalization error. Our first contribution is to provide a mathematical decomposition of generalization error that reveals key contributors to generalization error in the presence of model misspecification. We show that generalization error under misspecification is the result of, in addition to covariate shift, a phenomenon we term error (de-)amplification which has not been identified or studied in prior work. Our second contribution is to provide a detailed empirical analysis to show that methods that result in representative and de-amplifying training data increase generalization performance. Our third contribution is to develop a novel acquisition function that mitigates the effects of model misspecification by including a term for representativeness and implicitly inducing de-amplification. Our experimental results demonstrate that our method outperforms traditional BOED in the presence of misspecification.
Log-Sum-Exponential Estimator for Off-Policy Evaluation and Learning
Behnamnia, Armin, Aminian, Gholamali, Aghaei, Alireza, Shi, Chengchun, Tan, Vincent Y. F., Rabiee, Hamid R.
Off-policy learning and evaluation leverage logged bandit feedback datasets, which contain context, action, propensity score, and feedback for each data point. These scenarios face significant challenges due to high variance and poor performance with low-quality propensity scores and heavy-tailed reward distributions. We address these issues by introducing a novel estimator based on the log-sum-exponential (LSE) operator, which outperforms traditional inverse propensity score estimators. Our LSE estimator demonstrates variance reduction and robustness under heavy-tailed conditions. For off-policy evaluation, we derive upper bounds on the estimator's bias and variance. In the off-policy learning scenario, we establish bounds on the regret -- the performance gap between our LSE estimator and the optimal policy -- assuming bounded $(1+ฮต)$-th moment of weighted reward. Notably, we achieve a convergence rate of $O(n^{-ฮต/(1+ ฮต)})$ for the regret bounds, where $ฮต\in [0,1]$ and $n$ is the size of logged bandit feedback dataset. Theoretical analysis is complemented by comprehensive empirical evaluations in both off-policy learning and evaluation scenarios, confirming the practical advantages of our approach. The code for our estimator is available at the following link: https://github.com/armin-behnamnia/lse-offpolicy-learning.
Extending Epistemic Uncertainty Beyond Parameters Would Assist in Designing Reliable LLMs
Nguyen-Hien, T. Duy, Ivanova, Desi R., Teh, Yee Whye, Lee, Wee Sun
Although large language models (LLMs) are highly interactive and extendable, current approaches to ensure reliability in deployments remain mostly limited to rejecting outputs with high uncertainty in order to avoid misinformation. This conservative strategy reflects the current lack of tools to systematically distinguish and respond to different sources of uncertainty. In this paper, we advocate for the adoption of Bayesian Modeling of Experiments -- a framework that provides a coherent foundation to reason about uncertainty and clarify the reducibility of uncertainty -- for managing and proactively addressing uncertainty that arises in LLM deployments. This framework enables LLMs and their users to take contextually appropriate steps, such as requesting clarification, retrieving external information, or refining inputs. By supporting active resolution rather than passive avoidance, it opens the door to more reliable, transparent, and broadly applicable LLM systems, particularly in high-stakes, real-world settings.
Uncertainty-Aware Strategies: A Model-Agnostic Framework for Robust Financial Optimization through Subsampling
Buehler, Hans, Horvath, Blanka, Limmer, Yannick, Schmidt, Thorsten
This paper addresses the challenge of model uncertainty in quantitative finance, where decisions in portfolio allocation, derivative pricing, and risk management rely on estimating stochastic models from limited data. In practice, the unavailability of the true probability measure forces reliance on an empirical approximation, and even small misestimations can lead to significant deviations in decision quality. Building on the framework of Klibanoff et al. (2005), we enhance the conventional objective - whether this is expected utility in an investing context or a hedging metric - by superimposing an outer "uncertainty measure", motivated by traditional monetary risk measures, on the space of models. In scenarios where a natural model distribution is lacking or Bayesian methods are impractical, we propose an ad hoc subsampling strategy, analogous to bootstrapping in statistical finance and related to mini-batch sampling in deep learning, to approximate model uncertainty. To address the quadratic memory demands of naive implementations, we also present an adapted stochastic gradient descent algorithm that enables efficient parallelization. Through analytical, simulated, and empirical studies - including multi-period, real data and high-dimensional examples - we demonstrate that uncertainty measures outperform traditional mixture of measures strategies and our model-agnostic subsampling-based approach not only enhances robustness against model risk but also achieves performance comparable to more elaborate Bayesian methods.