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 Uncertainty


Sublinear Sketches for Approximate Nearest Neighbor and Kernel Density Estimation

arXiv.org Machine Learning

Approximate Nearest Neighbor (ANN) search and Approximate Kernel Density Estimation (A-KDE) are fundamental problems at the core of modern machine learning, with broad applications in data analysis, information systems, and large-scale decision making. In massive and dynamic data streams, a central challenge is to design compact sketches that preserve essential structural properties of the data while enabling efficient queries. In this work, we develop new sketching algorithms that achieve sublinear space and query time guarantees for both ANN and A-KDE for a dynamic stream of data. For ANN in the streaming model, under natural assumptions, we design a sublinear sketch that requires only $\mathcal{O}(n^{1+ρ-η})$ memory by storing only a sublinear ($n^{-η}$) fraction of the total inputs, where $ρ$ is a parameter of the LSH family, and $0<η<1$. Our method supports sublinear query time, batch queries, and extends to the more general Turnstile model. While earlier works have focused on Exact NN, this is the first result on ANN that achieves near-optimal trade-offs between memory size and approximation error. Next, for A-KDE in the Sliding-Window model, we propose a sketch of size $\mathcal{O}\left(RW \cdot \frac{1}{\sqrt{1+ε} - 1} \log^2 N\right)$, where $R$ is the number of sketch rows, $W$ is the LSH range, $N$ is the window size, and $ε$ is the approximation error. This, to the best of our knowledge, is the first theoretical sublinear sketch guarantee for A-KDE in the Sliding-Window model. We complement our theoretical results with experiments on various real-world datasets, which show that the proposed sketches are lightweight and achieve consistently low error in practice.


Bayesian Nonlinear PDE Inference via Gaussian Process Collocation with Application to the Richards Equation

arXiv.org Machine Learning

The estimation of unknown parameters in nonlinear partial differential equations (PDEs) offers valuable insights across a wide range of scientific domains. In this work, we focus on estimating plant root parameters in the Richards equation, which is essential for understanding the soil-plant system in agricultural studies. Since conventional methods are computationally intensive and often yield unstable estimates, we develop a new Gaussian process collocation method for efficient Bayesian inference. Unlike existing Gaussian process-based approaches, our method constructs an approximate posterior distribution using samples drawn from a Gaussian process model fitted to the observed data, which does not require any structural assumption about the underlying PDE. Further, we propose to use an importance sampling procedure to correct for the discrepancy between the approximate and true posterior distributions. As an alternative, we also devise a prior-guided Bayesian optimization algorithm leveraging the approximate posterior. Simulation studies demonstrate that our method yields robust estimates under various settings. Finally, we apply our method on a real agricultural data set and estimate the plant root parameters with uncertainty quantification.


MetaCaDI: A Meta-Learning Framework for Scalable Causal Discovery with Unknown Interventions

arXiv.org Machine Learning

Uncovering the underlying causal mechanisms of complex real-world systems remains a significant challenge, as these systems often entail high data collection costs and involve unknown interventions. We introduce MetaCaDI, the first framework to cast the joint discovery of a causal graph and unknown interventions as a meta-learning problem. MetaCaDI is a Bayesian framework that learns a shared causal graph structure across multiple experiments and is optimized to rapidly adapt to new, few-shot intervention target prediction tasks. A key innovation is our model's analytical adaptation, which uses a closed-form solution to bypass expensive and potentially unstable gradient-based bilevel optimization. Extensive experiments on synthetic and complex gene expression data demonstrate that MetaCaDI significantly outperforms state-of-the-art methods. It excels at both causal graph recovery and identifying intervention targets from as few as 10 data instances, proving its robustness in data-scarce scenarios.


Input Adaptive Bayesian Model Averaging

arXiv.org Machine Learning

This paper studies prediction with multiple candidate models, where the goal is to combine their outputs. This task is especially challenging in heterogeneous settings, where different models may be better suited to different inputs. We propose input adaptive Bayesian Model Averaging (IA-BMA), a Bayesian method that assigns model weights conditional on the input. IA-BMA employs an input adaptive prior, and yields a posterior distribution that adapts to each prediction, which we estimate with amortized variational inference. We derive formal guarantees for its performance, relative to any single predictor selected per input. We evaluate IABMA across regression and classification tasks, studying data from personalized cancer treatment, credit-card fraud detection, and UCI datasets. IA-BMA consistently delivers more accurate and better-calibrated predictions than both non-adaptive baselines and existing adaptive methods. Many applications require adaptive predictions. In personalized medicine, different patients respond differently to the same treatment (Mahajan et al., 2023); in fairness-sensitive domains, predictions need to adapt to subpopulations (Wang et al., 2019; Grother et al., 2019); and in fraud detection, behavioral data is often heteroskedastic and varies substantially across inputs (V armedja et al., 2019).


Unsupervised Classification of English Words Based on Phonological Information: Discovery of Germanic and Latinate Clusters

arXiv.org Artificial Intelligence

Cross-linguistically, native words and loanwords follow different phonological rules. In English, for example, words of Germanic and Latinate origin exhibit different stress patterns, and a certain syntactic structure, double-object datives, is predominantly associated with Germanic verbs rather than Latinate verbs. As a cognitive model, however, such etymology-based generalizations face challenges in terms of learnability, since the historical origins of words are presumably inaccessible information for general language learners. In this study, we present computational evidence indicating that the Germanic-Latinate distinction in the English lexicon is learnable from the phonotactic information of individual words. Specifically, we performed an unsupervised clustering on corpus-extracted words, and the resulting word clusters largely aligned with the etymological distinction. The model-discovered clusters also recovered various linguistic generalizations documented in the previous literature regarding the corresponding etymological classes. Moreover, our findings also uncovered previously unrecognized features of the quasi-etymological clusters.


Opinion Mining Based Entity Ranking using Fuzzy Logic Algorithmic Approach

arXiv.org Artificial Intelligence

Opinions are central to almost all human activities and are key influencers of our behaviors. In current times due to growth of social networking website and increase in number of e-commerce site huge amount of opinions are now available on web. Given a set of evaluative statements that contain opinions (or sentiments) about an Entity, opinion mining aims to extract attributes and components of the object that have been commented on in each statement and to determine whether the comments are positive, negative or neutral. While lot of research recently has been done in field of opinion mining and some of it dealing with ranking of entities based on review or opinion set, classifying opinions into finer granularity level and then ranking entities has never been done before. In this paper method for opinion mining from statements at a deeper level of granularity is proposed. This is done by using fuzzy logic reasoning, after which entities are ranked as per this information.


ProSpero: Active Learning for Robust Protein Design Beyond Wild-Type Neighborhoods

arXiv.org Artificial Intelligence

Designing protein sequences of both high fitness and novelty is a challenging task in data-efficient protein engineering. Exploration beyond wild-type neighborhoods often leads to biologically implausible sequences or relies on surrogate models that lose fidelity in novel regions. Here, we propose ProSpero, an active learning framework in which a frozen pre-trained generative model is guided by a surrogate updated from oracle feedback. By integrating fitness-relevant residue selection with biologically-constrained Sequential Monte Carlo sampling, our approach enables exploration beyond wild-type neighborhoods while preserving biological plausibility. We show that our framework remains effective even when the surrogate is misspecified. ProSpero consistently outperforms or matches existing methods across diverse protein engineering tasks, retrieving sequences of both high fitness and novelty.


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.