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Samuel Kaski

Publications and source records attributed to Samuel Kaski.

At least 37 records · Page 2Linked to original sources
arXiv2026

Online Sharp-Calibrated Bayesian Optimization

Bayesian optimization (BO) is a widely used framework for optimizing expensive black-box functions, commonly based on Gaussian process (GP) surrogate models. Its effectiveness relies on uncertainty quantification that is both sharp (informative) and well-calibrated along the BO trajectory. In practice, GP kernel hyperparameters are unknown and are refit online from sequentially collected (non-i.i.d.) data, which can yield miscalibrated or overly conservative uncertainty and lies outside the fixed-kernel assumptions of standard BO regret theory. We propose Online Sharp-Calibrated Bayesian Optimization (OSCBO), a BO algorithm that adaptively balances GP sharpness and calibration by casting hyperparameter selection as a constrained online-learning problem. We also show that OSCBO preserves sublinear regret bounds by leveraging the theoretical guarantees of the underlying online learning algorithm. Empirically, OSCBO performs competitively across synthetic and real-world benchmarks, ranking among the strongest methods in final simple regret while maintaining robust cumulative-regret behavior.

cs.LG↗
arXiv2026

Bayesian Conformal Prediction as a Decision Risk Problem

We propose Bayesian Conformal Prediction (BCP), a framework that combines Bayesian posterior predictive distributions with PAC-style conformal risk control to produce prediction sets with finite-sample coverage guarantees. Standard quantile-threshold conformal methods often construct prediction sets using a single fixed threshold, which typically yields connected prediction sets. While valid, such sets can be inefficient when the posterior predictive distribution is multimodal, since they may span low-density regions between separated modes. The main contribution of BCP is to formulate conformal prediction as a decision-risk optimisation problem, extending standard fixed quantile-threshold sets to optimised highest posterior density (HPD) prediction sets. These sets can be disjoint, concentrating probability mass on separated high-density regions. Validity is enforced using a PAC-style risk constraint, which provides coverage control even when the Bayesian model is misspecified. In standard nested-threshold settings, BCP recovers the smallest feasible threshold, aligning with existing PAC-based approaches. In the multimodal experiment, HPD geometry substantially improves efficiency, reducing mean prediction set size from $4.82$ to $2.07$ while satisfying the target PAC pass rate. Across regression, classification, and distribution-shift experiments, BCP maintains reliable coverage under model misspecification, whereas Bayesian credible intervals can fail to preserve nominal coverage.

cs.LG↗
arXiv2026

In-Context Black-Box Optimization with Unreliable Feedback

Black-box optimization in science and engineering often comes with side information: experts, simulators, pretrained predictors, or heuristics can suggest which candidates look promising. This information can accelerate search, but it can also be biased, input-dependent, or misleading. Feedback-aware BO methods typically handle one task at a time, limiting their ability to generalize over multiple sources of feedback. In-context optimizers address cross-task adaptation, but usually assume that optimization history is the only available signal at test time. We study feedback-informed in-context black-box optimization (FICBO), where a pretrained optimizer conditions on both the observed history and cheap auxiliary feedback for the current candidate set. We introduce a structured feedback prior that models how feedback sources vary in their access, relevance, and distortion relative to the true objective, and use it to pretrain a feedback-aware transformer. At test time, the model estimates source reliability in context by comparing observed objective values with auxiliary signals, improving query selection. On synthetic and real-world tasks, FICBO effectively exploits informative feedback while remaining robust to weak or misleading sources, improving over other baselines. Empirical investigations further illustrate how the model perceives test-time sources, offering insights into its interpretability and decision-making process.

cs.LG↗
arXiv2026

Incorporating Expert Knowledge into Bayesian Causal Discovery of Mixtures of Directed Acyclic Graphs

Bayesian causal discovery benefits from prior information elicited from domain experts, and in heterogeneous domains any prior knowledge would be badly needed. However, so far prior elicitation approaches have assumed a single causal graph and hence are not suited to heterogeneous domains. We propose a causal elicitation strategy for heterogeneous settings, based on Bayesian experimental design (BED) principles, and a variational mixture structure learning (VaMSL) method -- extending the earlier differentiable Bayesian structure learning (DiBS) method -- to iteratively infer mixtures of causal Bayesian networks (CBNs). We construct an informative graph prior incorporating elicited expert feedback in the inference of mixtures of CBNs. Our proposed method successfully produces a set of alternative causal models (mixture components or clusters), and achieves an improved structure learning performance on heterogeneous synthetic data when informed by a simulated expert. Finally, we demonstrate that our approach is capable of capturing complex distributions in a breast cancer database.

cs.LG↗
arXiv2026

Efficient Autoregressive Inference for Transformer Probabilistic Models

Set-based transformer models for amortized probabilistic inference and meta-learning, such as neural processes, prior-fitted networks, and tabular foundation models, excel at single-pass marginal prediction. However, many applications require joint distributions over multiple predictions. Purely autoregressive architectures generate these efficiently but sacrifice flexible set-conditioning. Obtaining joint distributions from set-based models requires re-encoding the entire context at each autoregressive step, which scales poorly. We introduce a causal autoregressive buffer that combines the strengths of both paradigms. The model encodes the context once and caches it; a lightweight causal buffer captures dependencies among generated targets, with each new prediction attending to both the cached context and all previously predicted targets added to the buffer. This enables efficient batched autoregressive sampling and joint predictive density evaluation. Training integrates set-based and autoregressive modes through masked attention at minimal overhead. Across synthetic functions, EEG time series, a Bayesian model comparison task, and tabular regression, our method closely matches the performance of full context re-encoding while delivering up to $20\times$ faster joint sampling and density evaluation, and up to $7\times$ lower memory usage.

stat.ML↗
arXiv2026

Epistemic Errors of Imperfect Multitask Learners When Distributions Shift

Uncertainty-aware machine learners, such as Bayesian neural networks, output a quantification of uncertainty instead of a point prediction. We provide uncertainty-aware learners with a principled framework to characterize, and identify ways to eliminate, errors that arise from reducible (epistemic) uncertainty. We introduce a principled definition of epistemic error, and provide a decompositional epistemic error bound which operates in the very general setting of imperfect multitask learning under distribution shift. In this setting, the training (source) data may arise from multiple tasks, the test (target) data may differ systematically from the source data tasks, and/or the learner may not arrive at an accurate characterization of the source data. Our bound separately attributes epistemic errors to each of multiple aspects of the learning procedure and environment. As corollaries of the general result, we provide epistemic error bounds specialized to the settings of Bayesian transfer learning and distribution shift within $ε$-neighborhoods.

cs.LG↗
arXiv2026

Representative, Informative, and De-Amplifying: Requirements for Robust Bayesian Active Learning under Model Misspecification

In many science and industry settings, 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 widely applied to such problems. During training, BOED selects inputs according to a pre-determined acquisition criterion to target informativeness. 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 (the training samples are not representative of the test distribution). Prior work has shown that in the presence of model misspecification, covariate shift amplifies generalization error. Our first contribution is to provide a mathematical analysis of generalization error in the presence of model misspecification, revealing that, beyond covariate shift, generalization error is also driven by a previously unidentified phenomenon we term error (de-)amplification. We then develop a new acquisition function that mitigates the effects of model misspecification by including terms for representativeness, informativeness, and de-amplification (R-IDeA). Our experimental results demonstrate that the proposed method performs better than methods that target only informativeness, only representativeness, or both.

stat.ML↗
arXiv2026

Gradient Regularized Natural Gradients

Gradient regularization (GR) has been shown to improve the generalizability of trained models. While Natural Gradient Descent has been shown to accelerate optimization in the initial phase of training, little attention has been paid to how the training dynamics of second-order optimizers can benefit from GR. In this work, we propose Gradient-Regularized Natural Gradients (GRNG), a family of scalable second-order optimizers that integrate explicit gradient regularization with natural gradient updates. Our framework introduces two frequentist algorithms: Regularized Explicit Natural Gradient (RENG), which utilizes double backpropagation to explicitly minimize the gradient norm, and Regularized Implicit Natural Gradient (RING), which incorporates regularization implicitly into the update direction. We also propose a Bayesian variant based on a Regularized-Kalman formulation that eliminates the need for FIM inversion entirely. We establish convergence guarantees for GRNG, showing that gradient regularization improves stability and enables convergence to global minima. Empirically, we demonstrate that GRNG consistently enhances both optimization speed and generalization compared to first-order methods (SGD, AdamW) and second-order baselines (K-FAC, Sophia), with strong results on vision and language benchmarks.

cs.LG↗
arXiv2026

Expert-Aided Causal Discovery of Ancestral Graphs

Causal discovery (CD) is an important component of many scientific applications, yet most techniques produce unreliable point estimates that often contradict expert knowledge. To mitigate this, recent research has focused on ex-ante incorporation of background knowledge into the CD process, typically under an unrealistic causal sufficiency assumption. When probing experts is costly (e.g., hidden behind expensive LLM APIs), however, ex-post model refinement that maximizes query utility is preferable. Also, when independent experts provide conflicting but better-than-random feedback, a principled aggregation method is required. In this context, we introduce the first CD algorithm that enables (i) distributional inference over ancestral graphs (AGs), which represent causal systems under latent confounding, and (ii) integration of both ex-ante and uncertain ex-post expert knowledge. Briefly, our method is a diversity-seeking reinforcement learning algorithm, termed Ancestral GFlowNet (AGFN), whose policy we iteratively refine based on a Bayesian model of the noisy expert feedback. Importantly, we prove convergence to the true AG given sufficiently accurate responses. Through validation on synthetic and realistic datasets using simulated humans and LLMs, we show AGFN is competitive with or superior to strong baselines in terms of structural Hamming distance and Bayesian Information Criterion.

cs.LG↗
arXiv2026

A Theory of Random Graph Shift in Truncated-Spectrum vRKHS

This paper develops a theory of graph classification under domain shift through a random-graph generative lens, where we consider intra-class graphs sharing the same random graph model (RGM) and the domain shift induced by changes in RGM components. While classic domain adaptation (DA) theories have well-underpinned existing techniques to handle graph distribution shift, the information of graph samples, which are itself structured objects, is less explored. The non-Euclidean nature of graphs and specialized architectures for graph learning further complicate a fine-grained analysis of graph distribution shifts. In this paper, we propose a theory that assumes RGM as the data generative process, exploiting its connection to hypothesis complexity in function space perspective for such fine-grained analysis. Building on a vector-valued reproducing kernel Hilbert space (vRKHS) formulation, we derive a generalization bound whose shift penalty admits a factorization into (i) a domain discrepancy term, (ii) a spectral-geometry term summarized by the accessible truncated spectrum, and (iii) an amplitude term that aggregates convergence and construction-stability effects. We empirically verify the insights on these terms in both real data and simulations.

cs.LG↗
arXiv2026

Concept-based Adversarial Attack: a Probabilistic Perspective

We propose a concept-based adversarial attack framework that extends beyond single-image perturbations by adopting a probabilistic perspective. Rather than modifying a single image, our method operates on an entire concept - represented by a distribution - to generate diverse adversarial examples. Preserving the concept is essential, as it ensures that the resulting adversarial images remain identifiable as instances of the original underlying category or identity. By sampling from this concept-based adversarial distribution, we generate images that maintain the original concept but vary in pose, viewpoint, or background, thereby misleading the classifier. Mathematically, this framework remains consistent with traditional adversarial attacks in a principled manner. Our theoretical and empirical results demonstrate that concept-based adversarial attacks yield more diverse adversarial examples and effectively preserve the underlying concept, while achieving higher attack efficiency.

cs.CV↗
arXiv2026

Bayesian Meta-Learning with Expert Feedback for Task-Shift Adaptation through Causal Embeddings

Meta-learning methods perform well on new within-distribution tasks but often fail when adapting to out-of-distribution target tasks, where transfer from source tasks can induce negative transfer. We propose a causally-aware Bayesian meta-learning method, by conditioning task-specific priors on precomputed latent causal task embeddings, enabling transfer based on mechanistic similarity rather than spurious correlations. Our approach explicitly considers realistic deployment settings where access to target-task data is limited, and adaptation relies on noisy (expert-provided) pairwise judgments of causal similarity between source and target tasks. We provide a theoretical analysis showing that conditioning on causal embeddings controls prior mismatch and mitigates negative transfer under task shift. Empirically, we demonstrate reductions in negative transfer and improved out-of-distribution adaptation in both controlled simulations and a large-scale real-world clinical prediction setting for cross-disease transfer, where causal embeddings align with underlying clinical mechanisms.

cs.LG↗
arXiv2026

Rank-1 Approximation of Inverse Fisher for Natural Policy Gradients in Deep Reinforcement Learning

Natural gradients have long been studied in deep reinforcement learning due to their fast convergence properties and covariant weight updates. However, computing natural gradients requires inversion of the Fisher Information Matrix (FIM) at each iteration, which is computationally prohibitive in nature. In this paper, we present an efficient and scalable natural policy optimization technique that leverages a rank-1 approximation to full inverse-FIM. We theoretically show that under certain conditions, a rank-1 approximation to inverse-FIM converges faster than policy gradients and, under some conditions, enjoys the same sample complexity as stochastic policy gradient methods. We benchmark our method on a diverse set of environments and show that it achieves superior performance to standard actor-critic and trust-region baselines.

cs.LG↗
arXiv2025

ARCADE: Adaptive Robot Control with Online Changepoint-Aware Bayesian Dynamics Learning

Real-world robots must operate under evolving dynamics caused by changing operating conditions, external disturbances, and unmodeled effects. These may appear as gradual drifts, transient fluctuations, or abrupt shifts, demanding real-time adaptation that is robust to short-term variation yet responsive to lasting change. We propose a framework for modeling the nonlinear dynamics of robotic systems that can be updated in real time from streaming data. The method decouples representation learning from online adaptation, using latent representations learned offline to support online closed-form Bayesian updates. To handle evolving conditions, we introduce a changepoint-aware mechanism with a latent variable inferred from data likelihoods that indicates continuity or shift. When continuity is likely, evidence accumulates to refine predictions; when a shift is detected, past information is tempered to enable rapid re-learning. This maintains calibrated uncertainty and supports probabilistic reasoning about transient, gradual, or structural change. We prove that the adaptive regret of the framework grows only logarithmically in time and linearly with the number of shifts, competitive with an oracle that knows timings of shift. We validate on cartpole simulations and real quadrotor flights with swinging payloads and mid-flight drops, showing improved predictive accuracy, faster recovery, and more accurate closed-loop tracking than relevant baselines.

cs.RO↗
arXiv2025

More Than Irrational: Modeling Belief-Biased Agents

Despite the explosive growth of AI and the technologies built upon it, predicting and inferring the sub-optimal behavior of users or human collaborators remains a critical challenge. In many cases, such behaviors are not a result of irrationality, but rather a rational decision made given inherent cognitive bounds and biased beliefs about the world. In this paper, we formally introduce a class of computational-rational (CR) user models for cognitively-bounded agents acting optimally under biased beliefs. The key novelty lies in explicitly modeling how a bounded memory process leads to a dynamically inconsistent and biased belief state and, consequently, sub-optimal sequential decision-making. We address the challenge of identifying the latent user-specific bound and inferring biased belief states from passive observations on the fly. We argue that for our formalized CR model family with an explicit and parameterized cognitive process, this challenge is tractable. To support our claim, we propose an efficient online inference method based on nested particle filtering that simultaneously tracks the user's latent belief state and estimates the unknown cognitive bound from a stream of observed actions. We validate our approach in a representative navigation task using memory decay as an example of a cognitive bound. With simulations, we show that (1) our CR model generates intuitively plausible behaviors corresponding to different levels of memory capacity, and (2) our inference method accurately and efficiently recovers the ground-truth cognitive bounds from limited observations ($\le 100$ steps). We further demonstrate how this approach provides a principled foundation for developing adaptive AI assistants, enabling adaptive assistance that accounts for the user's memory limitations.

cs.AI↗
arXiv2025

Robust Experimental Design via Generalised Bayesian Inference

Bayesian optimal experimental design is a principled framework for conducting experiments that leverages Bayesian inference to quantify how much information one can expect to gain from selecting a certain design. However, accurate Bayesian inference relies on the assumption that one's statistical model of the data-generating process is correctly specified. If this assumption is violated, Bayesian methods can lead to poor inference and estimates of information gain. Generalised Bayesian (or Gibbs) inference is a more robust probabilistic inference framework that replaces the likelihood in the Bayesian update by a suitable loss function. In this work, we present Generalised Bayesian Optimal Experimental Design (GBOED), an extension of Gibbs inference to the experimental design setting which achieves robustness in both design and inference. Using an extended information-theoretic framework, we derive a new acquisition function, the Gibbs expected information gain (Gibbs EIG). Our empirical results demonstrate that GBOED enhances robustness to outliers and incorrect assumptions about the outcome noise distribution.

stat.ML↗
arXiv2025

LoKO: Low-Rank Kalman Optimizer for Online Fine-Tuning of Large Models

Training large models with millions or even billions of parameters from scratch incurs substantial computational costs. Parameter Efficient Fine-Tuning (PEFT) methods, particularly Low-Rank Adaptation (LoRA), address this challenge by adapting only a reduced number of parameters to specific tasks with gradient-based optimizers. In this paper, we cast PEFT as an optimal filtering/state estimation problem and present Low-Rank Kalman Optimizer (LoKO) to estimate the optimal trainable parameters in an online manner. We leverage the low-rank decomposition in LoRA to significantly reduce matrix sizes in Kalman iterations and further capitalize on a diagonal approximation of the covariance matrix to effectively decrease computational complexity from quadratic to linear in the number of trainable parameters. Moreover, we discovered that the initialization of the covariance matrix within the Kalman algorithm and the accurate estimation of the observation noise covariance are the keys in this formulation, and we propose robust approaches that work well across a vast range of well-established computer vision and language models. Our results show that LoKO converges with fewer iterations and yields better performance models compared to commonly used optimizers with LoRA in both image classifications and language tasks. Our study opens up the possibility of leveraging the Kalman filter as an effective optimizer for the online fine-tuning of large models.

cs.LG↗
arXiv2025

Robust and Computation-Aware Gaussian Processes

Gaussian processes (GPs) are widely used for regression and optimization tasks such as Bayesian optimization (BO) due to their expressiveness and principled uncertainty estimates. However, in settings with large datasets corrupted by outliers, standard GPs and their sparse approximations struggle with computational tractability and robustness. We introduce Robust Computation-aware Gaussian Process (RCaGP), a novel GP model that jointly addresses these challenges by combining a principled treatment of approximation-induced uncertainty with robust generalized Bayesian updating. The key insight is that robustness and approximation-awareness are not orthogonal but intertwined: approximations can exacerbate the impact of outliers, and mitigating one without the other is insufficient. Unlike previous work that focuses narrowly on either robustness or approximation quality, RCaGP combines both in a principled and scalable framework, thus effectively managing both outliers and computational uncertainties introduced by approximations such as low-rank matrix multiplications. Our model ensures more conservative and reliable uncertainty estimates, a property we rigorously demonstrate. Additionally, we establish a robustness property and show that the mean function is key to preserving it, motivating a tailored model selection scheme for robust mean functions. Empirical results confirm that solving these challenges jointly leads to superior performance across both clean and outlier-contaminated settings, both on regression and high-throughput Bayesian optimization benchmarks.

cs.LG↗