Uncertainty
From Data to Rewards: a Bilevel Optimization Perspective on Maximum Likelihood Estimation
Benechehab, Abdelhakim, Singer, Gabriel, Léger, Corentin, Hili, Youssef Attia El, Paolo, Giuseppe, Thomas, Albert, Filippone, Maurizio, Kégl, Balázs
Generative models form the backbone of modern machine learning, underpinning state-of-the-art systems in text, vision, and multimodal applications. While Maximum Likelihood Estimation has traditionally served as the dominant training paradigm, recent work have highlighted its limitations, particularly in generalization and susceptibility to catastrophic forgetting compared to Reinforcement Learning techniques, such as Policy Gradient methods. However, these approaches depend on explicit reward signals, which are often unavailable in practice, leaving open the fundamental problem of how to align generative models when only high-quality datasets are accessible. In this work, we address this challenge via a Bilevel Optimization framework, where the reward function is treated as the optimization variable of an outer-level problem, while a policy gradient objective defines the inner-level. We then conduct a theoretical analysis of this optimization problem in a tractable setting and extract insights that, as we demonstrate, generalize to applications such as tabular classification and model-based reinforcement learning. We release the code at https://github.com/abenechehab/nll_to_po .
metabeta - A fast neural model for Bayesian mixed-effects regression
Kipnis, Alex, Binz, Marcel, Schulz, Eric
Hierarchical data with multiple observations per group is ubiquitous in empirical sciences and is often analyzed using mixed-effects regression. In such models, Bayesian inference gives an estimate of uncertainty but is analytically intractable and requires costly approximation using Markov Chain Monte Carlo (MCMC) methods. Neural posterior estimation shifts the bulk of computation from inference time to pre-training time, amortizing over simulated datasets with known ground truth targets. We propose metabeta, a transformer-based neural network model for Bayesian mixed-effects regression. Using simulated and real data, we show that it reaches stable and comparable performance to MCMC-based parameter estimation at a fraction of the usually required time.
If Probable, Then Acceptable? Understanding Conditional Acceptability Judgments in Large Language Models
Orth, Jasmin, Mondorf, Philipp, Plank, Barbara
Conditional acceptability refers to how plausible a conditional statement is perceived to be. It plays an important role in communication and reasoning, as it influences how individuals interpret implications, assess arguments, and make decisions based on hypothetical scenarios. When humans evaluate how acceptable a conditional "If A, then B" is, their judgments are influenced by two main factors: the $\textit{conditional probability}$ of $B$ given $A$, and the $\textit{semantic relevance}$ of the antecedent $A$ given the consequent $B$ (i.e., whether $A$ meaningfully supports $B$). While prior work has examined how large language models (LLMs) draw inferences about conditional statements, it remains unclear how these models judge the $\textit{acceptability}$ of such statements. To address this gap, we present a comprehensive study of LLMs' conditional acceptability judgments across different model families, sizes, and prompting strategies. Using linear mixed-effects models and ANOVA tests, we find that models are sensitive to both conditional probability and semantic relevance-though to varying degrees depending on architecture and prompting style. A comparison with human data reveals that while LLMs incorporate probabilistic and semantic cues, they do so less consistently than humans. Notably, larger models do not necessarily align more closely with human judgments.
Mix- and MoE-DPO: A Variational Inference Approach to Direct Preference Optimization
Bohne, Jason, Polak, Pawel, Rosenberg, David, Bloniarz, Brian, Kazantsev, Gary
Direct Preference Optimization (DPO) has recently emerged as a simple and effective alternative to reinforcement learning from human feedback (RLHF) for aligning large language models (LLMs) with user preferences. However, existing DPO formulations rely on a single monolithic model, which limits their expressivity in multi-task settings and their adaptability to heterogeneous or diverse preference distributions. In this work, we propose Mix- and MoE-DPO, a framework that extends DPO with both soft mixture models and mixture-of-experts (MoE) architectures, using a stochastic variational inference approach. Our method introduces a latent-variable model over expert assignments and optimizes a variational evidence lower bound (ELBO), enabling stable and efficient learning of specialized expert policies from preference data. Mix- and MoE-DPO provides three key advantages over standard DPO: (i) generalization via universal function approximation through mixtures; (ii) reward and policy specialization through expert components tailored to distinct preference modes; and (iii) contextual alignment through input-dependent soft gating that enables user-specific mixture policies. Our framework supports both shared base architectures with expert-specific policy heads and fully independent expert models, allowing flexible trade-offs between parameter efficiency and specialization. We validate our approach on a variety of model sizes and multi-preference datasets, demonstrating that Mix- and MoE-DPO offers a powerful and scalable method for preference-based LLM alignment.
DODO: Causal Structure Learning with Budgeted Interventions
Gregorini, Matteo, Boldrini, Chiara, Valerio, Lorenzo
Artificial Intelligence has achieved remarkable advancements in recent years, yet much of its progress relies on identifying increasingly complex correlations. Enabling causality awareness in AI has the potential to enhance its performance by enabling a deeper understanding of the underlying mechanisms of the environment. In this paper, we introduce DODO, an algorithm defining how an Agent can autonomously learn the causal structure of its environment through repeated interventions. We assume a scenario where an Agent interacts with a world governed by a causal Directed Acyclic Graph (DAG), which dictates the system's dynamics but remains hidden from the Agent. The Agent's task is to accurately infer the causal DAG, even in the presence of noise. To achieve this, the Agent performs interventions, leveraging causal inference techniques to analyze the statistical significance of observed changes. Results show better performance for DODO, compared to observational approaches, in all but the most limited resource conditions. DODO is often able to reconstruct with as low as zero errors the structure of the causal graph. In the most challenging configuration, DODO outperforms the best baseline by +0.25 F1 points.
Bayesian Decision Making around Experts
Ornia, Daniel Jarne, Dyer, Joel, Bishop, Nicholas, Calinescu, Anisoara, Wooldridge, Michael
Complex learning agents are increasingly deployed alongside existing experts, such as human operators or previously trained agents. However, it remains unclear how should learners optimally incorporate certain forms of expert data, which may differ in structure from the learner's own action-outcome experiences. We study this problem in the context of Bayesian multi-armed bandits, considering: (i) offline settings, where the learner receives a dataset of outcomes from the expert's optimal policy before interaction, and (ii) simultaneous settings, where the learner must choose at each step whether to update its beliefs based on its own experience, or based on the outcome simultaneously achieved by an expert. We formalize how expert data influences the learner's posterior, and prove that pretraining on expert outcomes tightens information-theoretic regret bounds by the mutual information between the expert data and the optimal action. For the simultaneous setting, we propose an information-directed rule where the learner processes the data source that maximizes their one-step information gain about the optimal action. Finally, we propose strategies for how the learner can infer when to trust the expert and when not to, safeguarding the learner for the cases where the expert is ineffective or compromised. By quantifying the value of expert data, our framework provides practical, information-theoretic algorithms for agents to intelligently decide when to learn from others.
Unsupervised Radio Map Construction in Mixed LoS/NLoS Indoor Environments
Radio maps are essential for enhancing wireless communications and localization. However, existing methods for constructing radio maps typically require costly calibration processes to collect location-labeled channel state information (CSI) datasets. This paper aims to recover the data collection trajectory directly from the channel propagation sequence, eliminating the need for location calibration. The key idea is to employ a hidden Markov model (HMM)-based framework to conditionally model the channel propagation matrix, while simultaneously modeling the location correlation in the trajectory. The primary challenges involve modeling the complex relationship between channel propagation in multiple-input multiple-output (MIMO) networks and geographical locations, and addressing both line-of-sight (LOS) and non-line-of-sight (NLOS) indoor conditions. In this paper, we propose an HMM-based framework that jointly characterizes the conditional propagation model and the evolution of the user trajectory. Specifically, the channel propagation in MIMO networks is modeled separately in terms of power, delay, and angle, with distinct models for LOS and NLOS conditions. The user trajectory is modeled using a Gaussian-Markov model. The parameters for channel propagation, the mobility model, and LOS/NLOS classification are optimized simultaneously. Experimental validation using simulated MIMO-Orthogonal Frequency-Division Multiplexing (OFDM) networks with a multi-antenna uniform linear arrays (ULA) configuration demonstrates that the proposed method achieves an average localization accuracy of 0.65 meters in an indoor environment, covering both LOS and NLOS regions. Moreover, the constructed radio map enables localization with a reduced error compared to conventional supervised methods, such as k-nearest neighbors (KNN), support vector machine (SVM), and deep neural network (DNN).
PRESCRIBE: Predicting Single-Cell Responses with Bayesian Estimation
Cheng, Jiabei, Chi, Changxi, Zhou, Jingbo, Xin, Hongyi, Xia, Jun
In single-cell perturbation prediction, a central task is to forecast the effects of perturbing a gene unseen in the training data. The efficacy of such predictions depends on two factors: (1) the similarity of the target gene to those covered in the training data, which informs model (epistemic) uncertainty, and (2) the quality of the corresponding training data, which reflects data (aleatoric) uncertainty. Both factors are critical for determining the reliability of a prediction, particularly as gene perturbation is an inherently stochastic biochemical process. In this paper, we propose PRESCRIBE (PREdicting Single-Cell Response wIth Bayesian Estimation), a multivariate deep evidential regression framework designed to measure both sources of uncertainty jointly. Our analysis demonstrates that PRESCRIBE effectively estimates a confidence score for each prediction, which strongly correlates with its empirical accuracy. This capability enables the filtering of untrustworthy results, and in our experiments, it achieves steady accuracy improvements of over 3% compared to comparable baselines.
FireGNN: Neuro-Symbolic Graph Neural Networks with Trainable Fuzzy Rules for Interpretable Medical Image Classification
Sengupta, Prajit, Rekik, Islem
Medical image classification requires not only high predictive performance but also interpretability to ensure clinical trust and adoption. Graph Neural Networks (GNNs) offer a powerful framework for modeling relational structures within datasets; however, standard GNNs often operate as black boxes, limiting transparency and usability, particularly in clinical settings. In this work, we present an interpretable graph-based learning framework named FireGNN that integrates trainable fuzzy rules into GNNs for medical image classification. These rules embed topological descriptors - node degree, clustering coefficient, and label agreement - using learnable thresholds and sharpness parameters to enable intrinsic symbolic reasoning. Additionally, we explore auxiliary self-supervised tasks (e.g., homophily prediction, similarity entropy) as a benchmark to evaluate the contribution of topological learning. Our fuzzy-rule-enhanced model achieves strong performance across five MedMNIST benchmarks and the synthetic dataset MorphoMNIST, while also generating interpretable rule-based explanations. To our knowledge, this is the first integration of trainable fuzzy rules within a GNN. Source Code: https://github.com/basiralab/FireGNN
Barycentric Neural Networks and Length-Weighted Persistent Entropy Loss: A Green Geometric and Topological Framework for Function Approximation
Toscano-Duran, Victor, Gonzalez-Diaz, Rocio, Gutiérrez-Naranjo, Miguel A.
While artificial neural networks are known as universal approximators for continuous functions, many modern approaches rely on overparameterized architectures with high computational cost. In this work, we introduce the Barycentric Neural Network (BNN): a compact shallow architecture that encodes both structure and parameters through a fixed set of base points and their associated barycentric coordinates. We show that the BNN enables the exact representation of continuous piecewise linear functions (CPLFs), ensuring strict continuity across segments. Given that any continuous function on a compact domain can be uniformly approximated by CPLFs, the BNN emerges as a flexible and interpretable tool for function approximation. To enhance geometric fidelity in low-resource scenarios, such as those with few base points to create BNNs or limited training epochs, we propose length-weighted persistent entropy (LWPE): a stable variant of persistent entropy. Our approach integrates the BNN with a loss function based on LWPE to optimize the base points that define the BNN, rather than its internal parameters. Experimental results show that our approach achieves superior and faster approximation performance compared to standard losses (MSE, RMSE, MAE and LogCosh), offering a computationally sustainable alternative for function approximation.