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 Uncertainty


On the Hardness of Approximating Distributions with Tractable Probabilistic Models

arXiv.org Artificial Intelligence

A fundamental challenge in probabilistic modeling is to balance expressivity and inference efficiency. Tractable probabilistic models (TPMs) aim to directly address this tradeoff by imposing constraints that guarantee efficient inference of certain queries while maintaining expressivity. In particular, probabilistic circuits (PCs) provide a unifying framework for many TPMs, by characterizing families of models as circuits satisfying different structural properties. Because the complexity of inference on PCs is a function of the circuit size, understanding the size requirements of different families of PCs is fundamental in mapping the trade-off between tractability and expressive efficiency. However, the study of expressive efficiency of circuits are often concerned with exact representations, which may not align with model learning, where we look to approximate the underlying data distribution closely by some distance measure. Moreover, due to hardness of inference tasks, exactly representing distributions while supporting tractable inference often incurs exponential size blow-ups. In this paper, we consider a natural, yet so far underexplored, question: can we avoid such size blow-up by allowing for some small approximation error? We study approximating distributions with probabilistic circuits with guarantees based on $f$-divergences, and analyze which inference queries remain well-approximated under this framework. We show that approximating an arbitrary distribution with bounded $f$-divergence is $\mathsf{NP}$-hard for any model that can tractably compute marginals. In addition, we prove an exponential size gap for approximation between the class of decomposable PCs and that of decomposable and deterministic PCs.


Schrodinger Neural Network and Uncertainty Quantification: Quantum Machine

arXiv.org Artificial Intelligence

We introduce the Schrodinger Neural Network (SNN), a principled architecture for conditional density estimation and uncertainty quantification inspired by quantum mechanics. The SNN maps each input to a normalized wave function on the output domain and computes predictive probabilities via the Born rule. The SNN departs from standard parametric likelihood heads by learning complex coefficients of a spectral expansion (e . g ., Chebyshev polynomials) whose squared modulus yields the conditional density $p(y|x)=\left| ψ_x(y)\right| {}^2$ with analytic normalization. This representation confers three practical advantages: positivity and exact normalization by construction, native multimodality through interference among basis modes without explicit mixture bookkeeping, and yields closed-form (or efficiently computable) functionals$-$such as moments and several calibration diagnostics$-$as quadratic forms in coefficient space. We develop the statistical and computational foundations of the SNN, including (i) training by exact maximum-likelihood with unit-sphere coefficient parameterization, (ii) physics-inspired quadratic regularizers (kinetic and potential energies) motivated by uncertainty relations between localization and spectral complexity, (iii) scalable low-rank and separable extensions for multivariate outputs, (iv) operator-based extensions that represent observables, constraints, and weak labels as self-adjoint matrices acting on the amplitude space, and (v) a comprehensive framework for evaluating multimodal predictions. The SNN provides a coherent, tractable framework to elevate probabilistic prediction from point estimates to physically inspired amplitude-based distributions.


Symbolic Neural Generation with Applications to Lead Discovery in Drug Design

arXiv.org Artificial Intelligence

We investigate a relatively underexplored class of hybrid neurosymbolic models integrating symbolic learning with neural reasoning to construct data generators meeting formal correctness criteria. In \textit{Symbolic Neural Generators} (SNGs), symbolic learners examine logical specifications of feasible data from a small set of instances -- sometimes just one. Each specification in turn constrains the conditional information supplied to a neural-based generator, which rejects any instance violating the symbolic specification. Like other neurosymbolic approaches, SNG exploits the complementary strengths of symbolic and neural methods. The outcome of an SNG is a triple $(H, X, W)$, where $H$ is a symbolic description of feasible instances constructed from data, $X$ a set of generated new instances that satisfy the description, and $W$ an associated weight. We introduce a semantics for such systems, based on the construction of appropriate \textit{base} and \textit{fibre} partially-ordered sets combined into an overall partial order, and outline a probabilistic extension relevant to practical applications. In this extension, SNGs result from searching over a weighted partial ordering. We implement an SNG combining a restricted form of Inductive Logic Programming (ILP) with a large language model (LLM) and evaluate it on early-stage drug design. Our main interest is the description and the set of potential inhibitor molecules generated by the SNG. On benchmark problems -- where drug targets are well understood -- SNG performance is statistically comparable to state-of-the-art methods. On exploratory problems with poorly understood targets, generated molecules exhibit binding affinities on par with leading clinical candidates. Experts further find the symbolic specifications useful as preliminary filters, with several generated molecules identified as viable for synthesis and wet-lab testing.


Psi-Sampler: Initial Particle Sampling for SMC-Based Inference-Time Reward Alignment in Score Models

arXiv.org Artificial Intelligence

We introduce $Ψ$-Sampler, an SMC-based framework incorporating pCNL-based initial particle sampling for effective inference-time reward alignment with a score-based generative model. Inference-time reward alignment with score-based generative models has recently gained significant traction, following a broader paradigm shift from pre-training to post-training optimization. At the core of this trend is the application of Sequential Monte Carlo (SMC) to the denoising process. However, existing methods typically initialize particles from the Gaussian prior, which inadequately captures reward-relevant regions and results in reduced sampling efficiency. We demonstrate that initializing from the reward-aware posterior significantly improves alignment performance. To enable posterior sampling in high-dimensional latent spaces, we introduce the preconditioned Crank-Nicolson Langevin (pCNL) algorithm, which combines dimension-robust proposals with gradient-informed dynamics. This approach enables efficient and scalable posterior sampling and consistently improves performance across various reward alignment tasks, including layout-to-image generation, quantity-aware generation, and aesthetic-preference generation, as demonstrated in our experiments. Project Webpage: https://psi-sampler.github.io/


Effortless, Simulation-Efficient Bayesian Inference using Tabular Foundation Models

arXiv.org Artificial Intelligence

Simulation-based inference (SBI) offers a flexible and general approach to performing Bayesian inference: In SBI, a neural network is trained on synthetic data simulated from a model and used to rapidly infer posterior distributions for observed data. A key goal for SBI is to achieve accurate inference with as few simulations as possible, especially for expensive simulators. In this work, we address this challenge by repurposing recent probabilistic foundation models for tabular data: We show how tabular foundation models -- specifically TabPFN -- can be used as pre-trained autoregressive conditional density estimators for SBI. We propose Neural Posterior Estimation with Prior-data Fitted Networks (NPE-PFN) and show that it is competitive with current SBI approaches in terms of accuracy for both benchmark tasks and two complex scientific inverse problems. Crucially, it often substantially outperforms them in terms of simulation efficiency, sometimes requiring orders of magnitude fewer simulations. NPE-PFN eliminates the need for inference network selection, training, and hyperparameter tuning. We also show that it exhibits superior robustness to model misspecification and can be scaled to simulation budgets that exceed the context size limit of TabPFN. NPE-PFN provides a new direction for SBI, where training-free, general-purpose inference models offer efficient, easy-to-use, and flexible solutions for a wide range of stochastic inverse problems.


Sampling from Energy distributions with Target Concrete Score Identity

arXiv.org Artificial Intelligence

We introduce the Target Concrete Score Identity Sampler (TCSIS), a method for sampling from unnormalized densities on discrete state spaces by learning the reverse dynamics of a Continuous-Time Markov Chain (CTMC). Our approach builds on a forward in time CTMC with a uniform noising kernel and relies on the proposed Target Concrete Score Identity, which relates the concrete score, the ratio of marginal probabilities of two states, to a ratio of expectations of Boltzmann factors under the forward uniform diffusion kernel. This formulation enables Monte Carlo estimation of the concrete score without requiring samples from the target distribution or computation of the partition function. We approximate the concrete score with a neural network and propose two algorithms: Self-Normalized TCSIS and Unbiased TCSIS. Finally, we demonstrate the effectiveness of TCSIS on problems from statistical physics.


Planning Oriented Integrated Sensing and Communication

arXiv.org Artificial Intelligence

Abstract--Integrated sensing and communication (ISAC) enables simultaneous localization, environment perception, and data exchange for connected autonomous vehicles. T o overcome this limitation, we propose a planning-oriented ISAC (PISAC) framework that reduces the sensing uncertainty of planning-bottleneck obstacles and expands the safe navigable path for the ego-vehicle, thereby bridging the gap between physical-layer optimization and motion-level planning. The core of PISAC lies in deriving a closed-form safety bound that explicitly links ISAC transmit power to sensing uncertainty, based on the Cram er-Rao Bound and occupancy inflation principles. Using this model, we formulate a bilevel power allocation and motion planning (PAMP) problem, where the inner layer optimizes the ISAC beam power distribution and the outer layer computes a collision-free trajectory under uncertainty-aware safety constraints. Comprehensive simulations in high-fidelity urban driving environments demonstrate that PISAC achieves up to 40% higher success rates and over 5% shorter traversal times than existing ISAC-based and communication-oriented benchmarks, validating its effectiveness in enhancing both safety and efficiency.


ManiDP: Manipulability-Aware Diffusion Policy for Posture-Dependent Bimanual Manipulation

arXiv.org Artificial Intelligence

Recent work has demonstrated the potential of diffusion models in robot bimanual skill learning. However, existing methods ignore the learning of posture-dependent task features, which are crucial for adapting dual-arm configurations to meet specific force and velocity requirements in dexterous bimanual manipulation. To address this limitation, we propose Manipulability-Aware Diffusion Policy (ManiDP), a novel imitation learning method that not only generates plausible bimanual trajectories, but also optimizes dual-arm configurations to better satisfy posture-dependent task requirements. ManiDP achieves this by extracting bimanual manipulability from expert demonstrations and encoding the encapsulated posture features using Riemannian-based probabilistic models. These encoded posture features are then incorporated into a conditional diffusion process to guide the generation of task-compatible bimanual motion sequences. We evaluate ManiDP on six real-world bimanual tasks, where the experimental results demonstrate a 39.33$\%$ increase in average manipulation success rate and a 0.45 improvement in task compatibility compared to baseline methods. This work highlights the importance of integrating posture-relevant robotic priors into bimanual skill diffusion to enable human-like adaptability and dexterity.


Hazard-Responsive Digital Twin for Climate-Driven Urban Resilience and Equity

arXiv.org Artificial Intelligence

Complex events such as wildfires, floods, and heatwaves are no longer isolated phenomena but interlinked hazards that propagate through interconnected infrastructure networks. When one system fails, others that depend on it often cascade toward collapse, producing widespread disruption and social inequity. Recent crises including the 2023 Vermont flooding, the 2024 Texas winter freeze, and the 2025 Southern California wildfire illustrate how climate - amplified events can simultaneously strain energy, water, communication, and transportation systems. Traditional risk assessments, which often treat hazards as discrete and static events, are insufficient to capture the evolving and compounding nature of modern disasters. Digital Twin (DT) technology offers a promising avenue for improving situational awareness and decision - making under such conditions. Originally introduced for aerospace engineering and later adopted across industrial sectors, DTs create real - time virtual counterparts of physical systems using sensor data, predictive modeling, and feedback control (Grieves & Vickers, 2018; Tao et al., 2019) . Within the built environment, DTs have been applied to asset monitoring, predictive maintenance, and urban system management (Errandonea et al., 2020; Fogli, 2019; Fuller et al., 2020) . However, most conventional DTs rely on stable connectivity, complete datasets, and deterministic control assumptions that are not held during crises characterized by cascading failures and data disruption. To address these challenges, the concept of the Risk - Informed Digital Twin (RDT) integrates probabilistic modeling, uncertainty quantification, and decision support within the DT architecture (Pignatta & Alibrandi, 2022; Zio & Miqueles, 2024) .


Exploring Structures of Inferential Mechanisms through Simplistic Digital Circuits

arXiv.org Artificial Intelligence

Cognitive studies and artificial intelligence have developed distinct models for various inferential mechanisms (categorization, induction, abduction, causal inference, contrast, merge, ...). Yet, both natural and artificial views on cognition lack apparently a unifying framework. This paper formulates a speculative answer attempting to respond to this gap. To postulate on higher-level activation processes from a material perspective, we consider inferential mechanisms informed by symbolic AI modelling techniques, through the simplistic lenses of electronic circuits based on logic gates. We observe that a logic gate view entails a different treatment of implication and negation compared to standard logic and logic programming. Then, by combinatorial exploration, we identify four main forms of dependencies that can be realized by these inferential circuits. Looking at how these forms are generally used in the context of logic programs, we identify eight common inferential patterns, exposing traditionally distinct inferential mechanisms in an unifying framework. Finally, following a probabilistic interpretation of logic programs, we unveil inner functional dependencies. The paper concludes elaborating in what sense, even if our arguments are mostly informed by symbolic means and digital systems infrastructures, our observations may pinpoint to more generally applicable structures.