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 Uncertainty


Bridging Probabilistic Inference and Behavior Trees: An Interactive Framework for Adaptive Multi-Robot Cooperation

arXiv.org Artificial Intelligence

This paper proposes an Interactive Inference Behavior Tree (IIBT) framework that integrates behavior trees (BTs) with active inference under the free energy principle for distributed multi-robot decision-making. The proposed IIBT node extends conventional BTs with probabilistic reasoning, enabling online joint planning and execution across multiple robots. It remains fully compatible with standard BT architectures, allowing seamless integration into existing multi-robot control systems. Within this framework, multi-robot cooperation is formulated as a free-energy minimization process, where each robot dynamically updates its preference matrix based on perceptual inputs and peer intentions, thereby achieving adaptive coordination in partially observable and dynamic environments. The proposed approach is validated through both simulation and real-world experiments, including a multi-robot maze navigation and a collaborative manipulation task, compared against traditional BTs(https://youtu.be/KX_oT3IDTf4). Experimental results demonstrate that the IIBT framework reduces BT node complexity by over 70%, while maintaining robust, interpretable, and adaptive cooperative behavior under environmental uncertainty.


ActVAE: Modelling human activity schedules with a deep conditional generative approach

arXiv.org Artificial Intelligence

Modelling the complexity and diversity of human activity scheduling behaviour is inherently challenging. We demonstrate a deep conditional-generative machine learning approach for the modelling of realistic activity schedules depending on input labels such as an individual's age, employment status, or other information relevant to their scheduling. We combine (i) a structured latent generative approach, with (ii) a conditional approach, through a novel Conditional VAE architecture. This allows for the rapid generation of precise and realistic schedules for different input labels. We extensively evaluate model capabilities using a joint density estimation framework and several case studies. We additionally show that our approach has practical data and computational requirements, and can be deployed within new and existing demand modelling frameworks. We evaluate the importance of generative capability more generally, by comparing our combined approach to (i) a purely generative model without conditionality, and (ii) a purely conditional model which outputs the most likely schedule given the input labels. This comparison highlights the usefulness of explicitly modelling the randomness of complex and diverse human behaviours using deep generative approaches.


VEDA: 3D Molecular Generation via Variance-Exploding Diffusion with Annealing

arXiv.org Artificial Intelligence

Diffusion models show promise for 3D molecular generation, but face a fundamental trade-off between sampling efficiency and conformational accuracy. While flow-based models are fast, they often produce geometrically inaccurate structures, as they have difficulty capturing the multimodal distributions of molecular conformations. In contrast, denoising diffusion models are more accurate but suffer from slow sampling, a limitation attributed to sub-optimal integration between diffusion dynamics and SE(3)-equivariant architectures. To address this, we propose VEDA, a unified SE(3)-equivariant framework that combines variance-exploding diffusion with annealing to efficiently generate conformationally accurate 3D molecular structures. Specifically, our key technical contributions include: (1) a VE schedule that enables noise injection functionally analogous to simulated annealing, improving 3D accuracy and reducing relaxation energy; (2) a novel preconditioning scheme that reconciles the coordinate-predicting nature of SE(3)-equivariant networks with a residual-based diffusion objective, and (3) a new arcsin-based scheduler that concentrates sampling in critical intervals of the logarithmic signal-to-noise ratio. On the QM9 and GEOM-DRUGS datasets, VEDA matches the sampling efficiency of flow-based models, achieving state-of-the-art valency stability and validity with only 100 sampling steps. More importantly, VEDA's generated structures are remarkably stable, as measured by their relaxation energy during GFN2-xTB optimization. The median energy change is only 1.72 kcal/mol, significantly lower than the 32.3 kcal/mol from its architectural baseline, SemlaFlow. Our framework demonstrates that principled integration of VE diffusion with SE(3)-equivariant architectures can achieve both high chemical accuracy and computational efficiency.


Practical Global and Local Bounds in Gaussian Process Regression via Chaining

arXiv.org Artificial Intelligence

Gaussian process regression (GPR) is a popular nonparametric Bayesian method that provides predictive uncertainty estimates and is widely used in safety-critical applications. While prior research has introduced various uncertainty bounds, most existing approaches require access to specific input features, and rely on posterior mean and variance estimates or the tuning of hyperparameters. These limitations hinder robustness and fail to capture the model's global behavior in expectation. To address these limitations, we propose a chaining-based framework for estimating upper and lower bounds on the expected extreme values over unseen data, without requiring access to specific input features. We provide kernel-specific refinements for commonly used kernels such as RBF and Matรฉrn, in which our bounds are tighter than generic constructions. We further improve numerical tightness by avoiding analytical relaxations. In addition to global estimation, we also develop a novel method for local uncertainty quantification at specified inputs. This approach leverages chaining geometry through partition diameters, adapting to local structures without relying on posterior variance scaling. Our experimental results validate the theoretical findings and demonstrate that our method outperforms existing approaches on both synthetic and real-world datasets.


Improved Stochastic Optimization of LogSumExp

arXiv.org Artificial Intelligence

The LogSumExp function, also known as the free energy, plays a central role in many important optimization problems, including entropy-regularized optimal transport and distributionally robust optimization (DRO). It is also the dual to the Kullback-Leibler (KL) divergence, which is widely used in machine learning. In practice, when the number of exponential terms inside the logarithm is large or infinite, optimization becomes challenging since computing the gradient requires differentiating every term. Previous approaches that replace the full sum with a small batch introduce significant bias. We propose a novel approximation to LogSumExp that can be efficiently optimized using stochastic gradient methods. This approximation is rooted in a sound modification of the KL divergence in the dual, resulting in a new $f$-divergence called the safe KL divergence. The accuracy of the approximation is controlled by a tunable parameter and can be made arbitrarily small. Like the LogSumExp, our approximation preserves convexity. Moreover, when applied to an $L$-smooth function bounded from below, the smoothness constant of the resulting objective scales linearly with $L$. Experiments in DRO and continuous optimal transport demonstrate the advantages of our approach over state-of-the-art baselines and the effective treatment of numerical issues associated with the standard LogSumExp and KL.


Probabilistic Foundations of Fuzzy Simplicial Sets for Nonlinear Dimensionality Reduction

arXiv.org Machine Learning

Fuzzy simplicial sets have become an object of interest in dimensionality reduction and manifold learning, most prominently through their role in UMAP. However, their definition through tools from algebraic topology without a clear probabilistic interpretation detaches them from commonly used theoretical frameworks in those areas. In this work we introduce a framework that explains fuzzy simplicial sets as marginals of probability measures on simplicial sets. In particular, this perspective shows that the fuzzy weights of UMAP arise from a generative model that samples Vietoris-Rips filtrations at random scales, yielding cumulative distribution functions of pairwise distances. More generally, the framework connects fuzzy simplicial sets to probabilistic models on the face poset, clarifies the relation between Kullback-Leibler divergence and fuzzy cross-entropy in this setting, and recovers standard t-norms and t-conorms via Boolean operations on the underlying simplicial sets. We then show how new embedding methods may be derived from this framework and illustrate this on an example where we generalize UMAP using ฤŒech filtrations with triplet sampling. In summary, this probabilistic viewpoint provides a unified probabilistic theoretical foundation for fuzzy simplicial sets, clarifies the role of UMAP within this framework, and enables the systematic derivation of new dimensionality reduction methods.


Sketch Tomography: Hybridizing Classical Shadow and Matrix Product State

arXiv.org Machine Learning

We introduce Sketch Tomography, an efficient procedure for quantum state tomography based on the classical shadow protocol used for quantum observable estimations. The procedure applies to the case where the ground truth quantum state is a matrix product state (MPS). The density matrix of the ground truth state admits a tensor train ansatz as a result of the MPS assumption, and we estimate the tensor components of the ansatz through a series of observable estimations, thus outputting an approximation of the density matrix. The procedure is provably convergent with a sample complexity that scales quadratically in the system size. We conduct extensive numerical experiments to show that the procedure outputs an accurate approximation to the quantum state. For observable estimation tasks involving moderately large subsystems, we show that our procedure gives rise to a more accurate estimation than the classical shadow protocol. We also show that sketch tomography is more accurate in observable estimation than quantum states trained from the maximum likelihood estimation formulation.


How to DP-fy Your Data: A Practical Guide to Generating Synthetic Data With Differential Privacy

arXiv.org Machine Learning

High quality data is needed to unlock the full potential of AI for end users. However finding new sources of such data is getting harder: most publicly-available human generated data will soon have been used. Additionally, publicly available data often is not representative of users of a particular system -- for example, a research speech dataset of contractors interacting with an AI assistant will likely be more homogeneous, well articulated and self-censored than real world commands that end users will issue. Therefore unlocking high-quality data grounded in real user interactions is of vital interest. However, the direct use of user data comes with significant privacy risks. Differential Privacy (DP) is a well established framework for reasoning about and limiting information leakage, and is a gold standard for protecting user privacy. The focus of this work, \emph{Differentially Private Synthetic data}, refers to synthetic data that preserves the overall trends of source data,, while providing strong privacy guarantees to individuals that contributed to the source dataset. DP synthetic data can unlock the value of datasets that have previously been inaccessible due to privacy concerns and can replace the use of sensitive datasets that previously have only had rudimentary protections like ad-hoc rule-based anonymization. In this paper we explore the full suite of techniques surrounding DP synthetic data, the types of privacy protections they offer and the state-of-the-art for various modalities (image, tabular, text and decentralized). We outline all the components needed in a system that generates DP synthetic data, from sensitive data handling and preparation, to tracking the use and empirical privacy testing. We hope that work will result in increased adoption of DP synthetic data, spur additional research and increase trust in DP synthetic data approaches.


E-valuator: Reliable Agent Verifiers with Sequential Hypothesis Testing

arXiv.org Machine Learning

Agentic AI systems execute a sequence of actions, such as reasoning steps or tool calls, in response to a user prompt. To evaluate the success of their trajectories, researchers have developed verifiers, such as LLM judges and process-reward models, to score the quality of each action in an agent's trajectory. Although these heuristic scores can be informative, there are no guarantees of correctness when used to decide whether an agent will yield a successful output. Here, we introduce e-valuator, a method to convert any black-box verifier score into a decision rule with provable control of false alarm rates. We frame the problem of distinguishing successful trajectories (that is, a sequence of actions that will lead to a correct response to the user's prompt) and unsuccessful trajectories as a sequential hypothesis testing problem. E-valuator builds on tools from e-processes to develop a sequential hypothesis test that remains statistically valid at every step of an agent's trajectory, enabling online monitoring of agents over arbitrarily long sequences of actions. Empirically, we demonstrate that e-valuator provides greater statistical power and better false alarm rate control than other strategies across six datasets and three agents. We additionally show that e-valuator can be used for to quickly terminate problematic trajectories and save tokens. Together, e-valuator provides a lightweight, model-agnostic framework that converts verifier heuristics into decisions rules with statistical guarantees, enabling the deployment of more reliable agentic systems.


Density-Informed VAE (DiVAE): Reliable Log-Prior Probability via Density Alignment Regularization

arXiv.org Artificial Intelligence

We introduce Density-Informed VAE (DiVAE), a lightweight, data-driven regularizer that aligns the VAE log-prior probability $\log p_Z(z)$ with a log-density estimated from data. Standard VAEs match latents to a simple prior, overlooking density structure in the data-space. DiVAE encourages the encoder to allocate posterior mass in proportion to data-space density and, when the prior is learnable, nudges the prior toward high-density regions. This is realized by adding a robust, precision-weighted penalty to the ELBO, incurring negligible computational overhead. On synthetic datasets, DiVAE (i) improves distributional alignment of latent log-densities to its ground truth counterpart, (ii) improves prior coverage, and (iii) yields better OOD uncertainty calibration. On MNIST, DiVAE improves alignment of the prior with external estimates of the density, providing better interpretability, and improves OOD detection for learnable priors.