No-Regret Bayesian Optimization with Finite-Library Input-Warped Kernels

Gaussian-process Bayesian optimization (GP-BO) excels at black-box optimization of costly functions, e.g., hyperparameter optimization (HPO) and multi-agent system (MAS) design. Convergence-rate guarantees exist for select methods, notably GP upper confidence bound (GP-UCB), but require a fixed kernel. Critically, the kernel encodes how input proximity affects objective value similarity. When raw coordinates poorly match this geometry - as with log-scaled hyperparameters or localized peaks - input warping can greatly improve sample efficiency, yet known GP-UCB proofs require a fixed kernel. We propose Finite-Library Input-Warped Bayesian Optimization (FLIWBO), which selects warps from a finite library of smooth input maps by any history-dependent rule. It adapts the input geometry to accelerate learning while retaining high-probability convergence guarantees under mild hypotheses, with an explicit $\sqrt(N_\varepsilon)$ library-size cost. Controlled diagnostics show that finite-library warping repairs planted geometry mismatches and identify FLIWBO failure cases. Across four repeated benchmarks - warped synthetic objectives, a confidence-fence trap, and Fashion-MNIST HPO - FLIWBO-UCB beats raw-coordinate GP-UCB under misspecified geometry, escapes traps that defeat even oracle-warp expected improvement, and recovers much of the gain from manual log scaling, while leading the tested methods that admit a matching regret guarantee. A 20-dimensional MAS design study further shows feasibility under costly noisy evaluations. Code for experiments is available: https://github.com/edvin-ketabati/bogp-paper-experiments.

Web Price Extraction: State of the Art and an Adaptive Browserless Implementation

Price extraction from websites is a key task for market monitoring, price comparison, and business analytics in e-commerce. Existing approaches can be broadly divided into four groups, and understanding their trade-offs in accuracy and scalability is essential for selecting suitable extraction strategies. Classical methods rely on manually written wrappers and rule induction from labeled pages, offering high accuracy but adapting poorly to structural changes and requiring considerable maintenance effort. Browser-based methods, using tools such as Selenium and Puppeteer, handle dynamic JavaScript content but consume large computational resources and scale poorly. Browserless approaches retrieve HTML directly via HTTP requests, offering significant gains in speed and cost, but rely on rules calibrated for specific sites. Methods based on machine learning and large language models offer adaptability but require training data and substantial computation. Our main contribution is an adaptive browserless price extraction system that improves robustness to structural differences between websites. We implemented a baseline architecture combining HTML page fragmentation with syntactic, semantic, and frequency rules, and extended it in two ways: a Bayesian approach that dynamically updates rule weights, and a genetic algorithm that optimizes the system's global parameters. This hybrid scheme increased precision from 77.2% to 87.3% and reduced average per-page processing time by approximately 14% relative to the baseline, confirming it as a competitive alternative to manually tuned browserless solutions and to more resource-intensive browser- or LLM-based methods, offering high extraction accuracy at low computational cost.

State of Health Estimation using Convolutional and Bidirectional LSTM Neural Networks tuned by Bayesian Optimization

In this research, a novel framework is proposed for the SOH estimation, which employs a hybrid deep learning architecture of a concatenation of a Convolution Neural Network (CNN) and a Bidirectional Long Short-Term Memory (BiLSTM) Neural Network (NN) with the integration of Bayesian Optimization-based hyperparameter tuning for the network. Three different deep learning architectures are being evaluated: standalone recurrent models, CNN-RNN architectures and CNN-RNN combinations enhanced with intermediate Fully Connected (FC) layers. Among the three, the model with the intermediate FC layers demonstrated the highest predictive accuracy. A comprehensive feature engineering approach combines capacity (Q), voltage (V), Incremental Capacity Analysis (ICA), and Differential Voltage Analysis (DVA), with systematic evaluation of multiple combinations to identify the optimal input representation. To validate the proposed method, three publicly available datasets were utilized, ensuring reproducibility of the results, two from external sources and one developed by the author of this study using a unique experimental setup. The comparison study was performed using the Mean Absolute Error (MAE), the Root Mean Squared Error (RMSE) and the FLoating-point OPerations (FLOPs) as evaluation metrics.

Bayesian-Optimized Superpixel-GrabCut for Traceable Optic Disc Segmentation

Optic disc (OD) segmentation is essential for diagnosing ophthalmic pathologies from retinal fundus images. However, prevailing deep learning approaches operate as opaque black boxes, lacking the inference-stage mathematical traceability--a critical requirement for algorithmic auditing and failure analysis in clinical workflows. This paper presents a fully algorithmically traceable and trainable segmentation pipeline that jointly combines superpixel decomposition, hybrid brightness-proximity superpixel scoring, morphological regularization, iterative GrabCut refinement, and elliptical shape fitting. The hyperparameter optimization is formulated as an objective function and solved via Bayesian optimization to eliminate manual parameter tuning. A quantitative evaluation on the Drishti-GS dataset demonstrates that our method achieves a Dice coefficient of 0.9536, matching state-of-the-art performance. By maintaining explicit mathematical transparency across all processing stages, our framework offers a deterministic, traceable alternative to black-box architectures for medical review and debugging.

Tabular Deep Learning for Algorithmic Trading: Cross-Regime Bayesian Optimisation for Equity Signal Generation

Algorithmic trading now represents a market exceeding $20 billion, where even marginal gains in signal robustness can translate into economically significant returns. Existing evaluations of equity prediction models do not explicitly target regime robustness during hyperparameter selection. Five model classes are trained on daily observations from approximately 300 large-cap US equities over eleven years, with Bayesian optimisation configured to target trading performance across three statistically different market regimes. Regime-robust hyperparameter selection is associated with out-of-sample generalisation, as signal precision remains above the random baseline across all four quarters of the test period, and portfolio performance slowly degrades under simulated input noise before collapsing beyond a defined threshold. No individual tabular deep learning architecture outperforms gradient-boosted trees, but combining XGBoost and TabNet using rank aggregation produces a Hybrid ensemble with an annualised return of 51.26%, a Sharpe ratio of 2.44, and a statistically significant CAPM alpha of 0.423 (p = 0.011). A near-zero beta indicates this outperformance is driven by stock selection, not market exposure. Alternative data plays a secondary role once technical and fundamental features are accounted for, as well as contributing more strongly on the short side than the long, and varies by model class. An interactive application makes these results explorable in real time, with live data integration the remaining step toward practical deployment.

Enhancing Bayesian Optimization and Active Learning Through Kernel Diversity

Hyperparameter selection remains a key challenge in Bayesian optimization (BO) and Bayesian active learning (AL), as model misspecification can lead to suboptimal performance, while more accurate fully Bayesian treatments typically rely on computationally expensive MCMC sampling. This paper proposes a unified framework, KENDO (Kernel ENsemble Disagreement-aware Operator), that integrates Ensemble Gaussian Processes (EGP) with disagreement-aware acquisition strategies. The central idea is to replace hyperparameter sampling with a kernel ensemble and adaptive Bayesian weighting, combined with disagreement-aware acquisition strategies. Within this unified framework, we instantiate KENDO-BO for BO and KENDO-AL for Bayesian AL, demonstrating that both arise from a common self-correcting mechanism with task-specific acquisition objectives. We further extend the approach to multi-objective optimization via random scalarization that preserves the single-optimizer conditioning structure. Thorough numerical tests on synthetic and real-world benchmarks across single-objective optimization, multi-objective optimization, and active learning demonstrate that (i) KENDO-BO achieves competitive or superior optimization performance compared to state-of-the-art methods while reducing computational overhead by up to $5\times$ and (ii) KENDO-AL achieves superior predictive calibration over MCMC-based active learning baselines with up to $27\times$ speedup.

Closed-Loop Bayesian Molecular Inverse Design with Semantic LLM Surrogates

Practical molecular inverse design is rarely a one-shot generation problem; it often takes the form of closed-loop candidate-pool enrichment, where under a limited oracle budget the goal is to \emph{increase the fraction of generated molecules that match a desired property profile}. Bayesian optimization (BO) offers a natural framework for this setting, yet standard Gaussian-process surrogates typically operate in compressed continuous embeddings, which discard the substructural and reference-similarity signals that chemists naturally use to decide where to look next. We propose \textbf{\method}, a closed-loop framework in which the surrogate, rather than the generator, is treated as the locus of design choice, and instantiate it with a frozen large language model that reasons directly over the task instruction, SMILES-level optimization history, and oracle feedback in their native textual form. At each iteration, the surrogate returns a structured decision signal that selects informative reference molecules under an exploration and exploitation principle, optionally with a concise guidance sentence. This signal is converted into next-round conditioning text for a frozen molecular generator, yielding an inspectable optimization trace in natural language. Experiments on MolQA drug and material design tasks show that \method improves over one-shot prompting, is competitive with or stronger than GP-based BO baselines, and reveals a domain-dependent interface: reference-only transfer works best for binary drug targets, while adding a concise surrogate summary is more beneficial for continuous material

Quantum Gaussian processes for prediction of channel observations

Given a set of input states, we consider the task of predicting the expectation value of a Pauli observable at the output of an unknown quantum evolution, using only a limited number of measurements. Recently, quantum Gaussian process (QGP) regression was introduced for this task across various classes of unitary evolution. Here, we extend the QGP framework beyond unitary dynamics. In particular, we prove convergence of the channel's outputs to a QGP and derive the associated closed-form kernel under a uniform (Lebesgue measure) prior over quantum channels. The kernel's dimensional factor, however, dictates the required observation precision. While manageable when the channel and observable are restricted to small subsystems, exponential suppression precludes learning when the subsystem grows extensively with the system size. Since the Lebesgue prior is overly broad for many applications, we propose an empirical Bayes heuristic that replaces the dimensional factor with a learnable scale parameter while retaining the kernel's state-overlap correlation structure. In numerical simulations of up to 64 qubits, channel QGP regression with the Lebesgue kernel exhibits a strong inductive bias for local channels, enabling faithful extrapolation. For global 64-qubit channels, the rescaled kernel restores learnability, with predictions improving systematically with the shot budget. Results from a noisy quantum computer further demonstrate the robustness of QGP regression under experimental conditions. Beyond regression, we validate QGPs as Bayesian-optimization surrogates for state preparation under noisy XXZ dynamics.

A FEM-Based Surrogate Modelling and Optimization Framework for Physics-Constrained Electromagnetic Coil Design

This work evaluates surrogate-assisted optimization of a seven-parameter current-excited coil--core benchmark subject to geometric, manufacturing, and separate core and copper mass constraints. A Python--MPh--COMSOL workflow couples a two-dimensional axisymmetric finite-element method (FEM) model to a Matern 5/2 Gaussian-process (GP) probabilistic surrogate. Here, physics-constrained denotes a design problem evaluated by a governing-equation FEM model and restricted by explicit physical, geometric, manufacturing, and material-allocation constraints; it does not denote a physics-informed GP architecture. Sequential Bayesian optimization (BO) ranks candidates using expected improvement (EI), and every reported incumbent is verified by FEM. Five paired runs show that optimizer ranking depends on the available FEM-evaluation budget: EI--BO improves rapidly at small continuation budgets, COBYLA is stronger at the earliest checkpoint, and BOBYQA attains the highest mean terminal response. A retrospective finite-pool study further finds no robust endpoint advantage of EI over posterior-mean ranking on this smooth response surface. The broader result is that early progress, terminal response, information use, and wall-clock cost can favor different methods in simulation-driven design. A selected-design check at a common total current preserves the observed BOBYQA--COBYLA--EI-BO ordering. The conclusions nevertheless remain conditional on this axisymmetric benchmark and do not establish a fixed-current optimum, fixed-power performance, or electrical-efficiency superiority.

StateTune: Transforming LLM-Assisted EDA Flow Tuning into a Stateful, Closed-Loop Process

EDA flow parameter tuning is critical for quality-of-results~(QoR), yet the parameter space is large, tightly coupled, and full evaluations are prohibitively expensive. Prior LLM-assisted tuners mainly use the LLM as an external proposer with transient working context; we instead present \textbf{StateTune}, which reformulates LLM-assisted EDA tuning as a closed-loop, state-carrying process. Its optimizer state is a typed, evidence-gated \emph{persistent optimization memory} that is updated by every evaluation and shared between candidate generation and budget allocation. On top of this optimizer state, an expected hypervolume improvement (EHVI)-guided, runtime-aware promotion policy ranks quick-stage candidates by expected Pareto frontier gain per unit of runtime cost. Evaluated on a Cadence industrial flow across six benchmark blocks (two technology nodes \(\times\) three designs), against five baselines including LLM+retrieval-augmented generation (RAG) and preference-based Bayesian optimization (BO) tuners, StateTune achieves the strongest final hypervolume on all six benchmark blocks, showing a stable improvement in frontier quality across the full matrix; it also matches or surpasses the strongest baselines on worst negative slack (WNS), area, and power across the same set. Ablation shows persistent memory is the largest contributor: removing it costs 58.5\% of the hypervolume. Dedicated analyses of evidence-gating sensitivity, memory poisoning, cross-design transfer, and three-seed reproducibility (CV\,\(<\)\,7\% on five of six blocks) further validate the memory design.

Sharper Regret Bounds for Time-Varying Gaussian Process Bandits with Constant Exploration

We study Bayesian optimization in a time-varying environment where the unknown reward function evolves according to a Gaussian process drift model. Existing GP-UCB analyses in this setting typically require the exploration parameter to grow with the horizon to maintain uniform confidence bounds. Using per-round local confidence events, we show that GP-UCB can instead be run with a constant exploration parameter and obtain an expected-regret bound whose coefficient depends on the drift rate. We also derive a sharper time-varying maximum-information-gain bound. For the squared exponential kernel, it yields $\tildeγ_T/T=\widetilde{\mathcal O}(ε^{1/2})$ and expected average regret $\widetilde{\mathcal O}(ε^{1/4})$ in the persistent-drift regime. The same constant-exploration analysis also yields realized-regret guarantees. Simulations support the predicted logarithmic dependence of the bound-suggested exploration parameter on $1/ε$.

Optimize Your Sampling: Tuned Diffusion Sampling with Bayesian Optimization

Sampling from a diffusion model typically requires many forward passes through a large neural network, making generation computationally expensive. While much work has focused on efficient solvers and samplers, comparatively little attention has been paid to selecting the sampling timesteps themselves. A recent line of work optimizes theoretically derived surrogates for sample quality rather than the quality metric itself. We propose Optimizing Your Sampling (OYS), which instead treats timestep selection as a black-box optimization problem, optimizing the target metric directly with Bayesian optimization. OYS outperforms both the default schedules and those of Align Your Steps on text-to-image generation, and improves over the default schedules on inpainting and other image tasks, in both quantitative and human evaluations. OYS requires no additional training, is applicable even to distilled models, and improves both simple and sophisticated samplers such as Euler and DPM-Solver++. A 5-step OYS schedule retains 89%-94% of the quality of a 50-step schedule while reducing inference cost by 10x.

Large Discovery Models: Empirically-grounded Model-Based Open-Ended Search

Scientific discovery often involves optimising expensive-to-evaluate objectives over vast, structured, and open-ended hypothesis spaces, such as molecules, protein sequences, and computer programs. Generative models such as large language models (LLMs) provide expressive priors over such spaces, but their likelihoods and self-assessments are unreliable proxies for the objectives and calibrated epistemic uncertainty, especially for novel candidates outside the observed data distribution. We introduce the Large Discovery Model (LDM), an empirically grounded recurrent architecture that couples a generative model with a Bayesian non-parametric reward surrogate model. The generative model proposes and refines candidate designs, while the surrogate predicts their performance and quantifies uncertainty, yielding an uncertainty-aware value that guides candidate generation, refinement, and selection. The discovery memory and the surrogate model are continually updated as each new experimental observation arrives. We evaluate LDM on three scenarios spanning different design modalities and objectives, including neural-network training, antibody design, and molecular optimisation. Compared to LLM-only reflection or traditional statistical search across these domains, LDM achieves a $2.4\times$ greater reduction in validation BPB, an $18.2\%$ relative decrease in binding energy, and more than $60\%$ relative gains in molecular multi-objective performance. These results suggests that LDM could serve as a general-purpose discovery engine for effective search over open-ended hypothesis spaces.

On the Brittleness of Maximum Likelihood Estimation for Gaussian Process Hyperparameter Optimization

Machine learning (ML) has become an indispensable part of modern engineering design workflows. A crucial step in training an ML model is the selection of the loss function which can be systematically formulated via various techniques such as maximum likelihood estimation (MLE) and cross-validation . While MLE is one of the most popular, effective, and intuitive mechanisms for training ML models, it is brittle: if the assumptions underpinning it are not met, the trained ML model may generalize poorly. This brittleness affects even Gaussian processes (GPs) which are widely used in engineering design and are often (incorrectly) presumed to be very robust to overfitting. In this paper, we fundamentally evaluate the brittleness of MLE in the context of training GPs for probabilistic regression or classification tasks. We compare theoretically grounded metrics against MLE and propose practical solutions. Our extensive studies demonstrate the effectiveness of our solutions in downstream design tasks such as Bayesian optimization and provide a blueprint for practitioners to build accurate and robust GPs that can even outperform tabular foundation models in terms of prediction accuracy, uncertainty quantification, and inference cost. Our contributions are publicly available via GitHub at https://github.com/Bostanabad-Research-Group/GP-vs-TabPFN-vs-GPyTorch.

Simulation-Aware In-Context Policy Improvement for LLM-Aided Analog Layout Refinement

Analog IC layout design remains a labor-intensive iterative process dominated by simulation-driven refinement. Although end-to-end layout generators accelerate initial placement and routing, they still require experts to manually tune layout optimization parameters with repeated post-layout simulations for stringent design specifications. While Bayesian Optimization (BO) is widely adopted for parameter tuning in analog IC design, at the layout level it typically requires hundreds to thousands of evaluations, each involving costly parasitic extraction and post-layout simulation, which makes it impractical. Recently, Large Language Models (LLMs) have demonstrated potential in improving the sample efficiency of such simulation-driven tuning. However, their restricted access to geometric layout context and design-specific heuristics limits their ability to manipulate the layout optimization process. In this paper, we propose a simulation-aware LLM multi-agent framework that performs in-context policy improvement (ICPI) by iteratively updating layout optimization parameters exposed by an analog layout generator through an act-observe-reflect loop on compact structured layout representations. Experiments on real-world analog circuits show that, with only tens of post-layout simulations, our approach improves post-layout performance over the generator's built-in heuristics and BO-based tuning method.

Finding the Needle in a Haystack: Test-Time Analog Circuit Representation Adaptation for Bayesian Optimization

Bayesian optimization (BO) is a sample-efficient framework for analog circuit topology search, where evaluating each candidate topology can require costly simulation. However, representation-based BO methods typically treat circuit embeddings as fixed after encoder training. This creates a mismatch between representation learning and optimization: embeddings learned to encode or reconstruct circuit structure are not necessarily organized according to the figure of merit (FoM) being optimized. This paper introduces Test-Time Analog Representation Adaptation for Bayesian Optimization (TTARO), an online deep-kernel BO framework that adapts circuit representations throughout the search process. Starting from pretrained circuit embeddings, TTARO jointly learns a nonlinear feature transformation and a Gaussian-process surrogate using the FoM labels of the circuits evaluated so far. Following each new evaluation, TTARO updates the representation and surrogate before selecting the next candidate. We compare TTARO with conventional Gaussian Process-based BO over fixed embeddings and with Deep Kernel Learning (DKL), which learns the representation only from the initial evaluated designs and keeps it fixed throughout the remainder of the search. By continually incorporating newly observed FoM labels into representation learning, TTARO aligns the search space with the optimization objective as BO progresses. In our experiments, TTARO reduces regret AUC by 15.2% on average relative to BO and by 20.7% relative to DKL across 40 encoder/kernel/acquisition settings, outperforming prior art in most settings with reductions as large as 46.7%.

Beyond Trial-and-Error: Agentic Optimization for Image-to-Video Adherence

Modern black-box Image-to-Video (I2V) models offer powerful capabilities in automated content creation, yet their lack of fine-grained control and reliability presents significant challenges in professional workflows. Their inherent stochasticity causes minor variations in textual prompts or hyperparameters to yield drastically different outputs often necessitating inefficient, brute-force trial-and-error processes. To address these limitations, we introduce the ``Agentic Self-Improvement" framework, which reframes video synthesis into a closed-loop, goal-directed optimization. Our framework systematically navigates the generation parameter space using a novel two-stage approach. In the first stage, an iterative prompt optimization loop uses a multimodal Large Language Model (mLLM) to refine the input prompt. This refinement implements two automated evaluations: Davidsonian Scene Graph (DSG) queries ensure semantic adherence, and Common Mistake Questions (CMQ) for artifact detection. At the second stage, we use Bayesian optimization to efficiently co-optimize stochastic seeds and CFG scales. This search is guided by a suite of quality metrics, including the novel Video-Text Adherence (VTA) score derived from the DSG and CMQ evaluations. Our framework significantly outperforms unguided search methods: in human preference studies, videos generated via our agentic approach were strongly preferred over baseline outputs, achieving win rates up to 69\%. This work provides a practical and extensible methodology for enhancing the predictability and control of state-of-the-art video generation models, moving the field beyond speculative curiosities toward reliable, production-ready tools.

A Modular Agentic Framework for Synthetically Constrained Multi-Objective Hit-to-Lead Optimization

Hit-to-lead optimization requires iterative design of hit analogs across competing potency, selectivity, physicochemical, pharmacokinetic, safety, and synthetic constraints. We present SABLE (Synthetically-accessible Agentic Bayesian Ligand Exploration), an open-source framework that employs natural-language orchestration to guide chemical structure optimization. SABLE uses an LLM to interpret user-defined goals and route tasks, while specialized tools perform reaction-templated analog enumeration, physicochemical and ADMET property prediction, structure-based affinity scoring, and Bayesian optimization. The resulting workflow is a computational twin of the analytical and prioritization stages of the design-make-test-analyze cycle, providing provenance of each numerical output. Across single, and multi-objective optimization studies, SABLE enriches candidate sets for user-defined computational objectives while evaluating only a subset of the enumerated search space. Its modular architecture allows tools and characterization backends to be replaced by editing a simple config file, without modifying operational logic. SABLE provides an extensible decision-support framework for prioritizing synthetically constrained analogs in early-stage drug discovery.

Adaptive KappaSharp: Condition-Number Shaping for Preferential Bayesian Optimization

Preferential Bayesian optimization (PBO) optimizes objectives accessible only through pairwise user comparisons. The standard approach fits a Gaussian process surrogate for observed pairwise comparisons (PairwiseGP) using the Laplace approximation and selects queries with the Expected Utility of Best Option (EUBO) acquisition function. EUBO queries new candidates at each step, producing pairs that share no candidates with previous queries. Each such pair forms an isolated component in the comparison graph, removing one degree of freedom from the likelihood Hessian and making it rank-deficient. This deficiency is structural and cannot be resolved by changing the surrogate modeling approach. Existing approaches to remedy this issue either waste query budget by forcing comparisons to stay connected, or apply uniform regularization that also perturbs directions already well-constrained by the observed comparisons. We propose KappaSharp that enables a diagonal correction to the Hessian to reduce its condition number, with larger corrections where the prior uncertainty is higher. The correction is only applied in the model fitting step, not query selection. An adaptive variant of KappaSharp is also presented that activates the correction only when the surrogate is confident about recent comparisons, avoiding unnecessary corrections when the problem is well-conditioned. On 11 benchmarks (5--20 dimensions), including a 16-dimensional controller tuning problem in plasma medicine, Adaptive KappaSharp outperforms the standard PBO baseline, with up to +10.9% ($p{=}0.003$).

Continual-Learning Physics-Informed Neural Networks for Parameterized Partial Differential Equations

Physics-informed neural networks (PINNs) incorporate governing equations into neural-network training and can approximate PDE solutions without requiring large observational datasets. Parameterized PINNs (ParamPINNs) further take physical parameters as inputs, allowing a single model to represent a family of PDE solutions over a parameter domain. Existing ParamPINNs, however, still face inefficient training, uneven accuracy across parameters, and overfitting to a limited set of sampled parameter tasks, which can impair generalization to unsampled parameters. To address these issues, we propose a continual-learning physics-informed neural network (CL-PINN), which treats PDE instances at different parameter values as related tasks and learns them sequentially. CL-PINN combines Bayesian-optimization-based active parameter selection, task-wise dynamic loss weighting, sparse physics-constrained replay, and an optional parameter subnetwork to improve task allocation and knowledge retention under bounded active-task capacity. It requires no observational data and is designed to solve parameterized PDEs over relatively broad parameter domains under limited computational resources. Multi-seed evaluations on five benchmarks, including one continuous function and four parameterized PDEs, show that Bayesian selection substantially reduces objective-loss queries relative to grid-greedy search, while sparse replay mitigates forgetting of earlier tasks. Under the prescribed within-case resource protocols, CL-PINN generally provides higher and more balanced solution accuracy than fixed-sampling and grid-greedy baselines. CL-PINN offers a practical route toward learning PDE solutions that generalize across physical parameters and has the potential to support reusable physics-informed surrogates for large-scale engineering parameter studies.

An Accessible Solution for Deformable Image Registration Compared with Learning-Based Approaches

Deformable image registration (DIR) is a core problem in medical image analysis; but, unlike labeling decision problems such as classification and segmentation, registration is a problem class that involves stringent physical constraints. Although deep learning methods have made faster registration possible, the resulting models are often difficult to interpret compared to hand-crafted methods with explicit objectives and interpretable physical meaning. In this work, we show that an analytical method can still yield competitive and superior results to deep learning in a common deformable registration task. We study pTVreg as a parametric total variation based registration in that context. Observing its different implementations to perform at various degrees, we introduce here an accessible implementation of this method, together with a Bayesian optimization framework that automatically sets self-parameters for any DIR task from a set of sample examples. Experiments on Lung250M-4B show that our proposed implementation achieves state-of-the-art results in this benchmark, substantially superior to existing deep learning solutions and other pTVreg variants as baselines. The source code will be made publicly available at https://github.com/oazeybekoglu/ptvreg-python .

BayesSeg: A Bayesian Optimization Framework for State Segmentation of Electricity Consumption Time Series

In Non-Intrusive Load Monitoring (NILM), adaptive segmentation of electricity consumption time series is critical for appliance recognition. However, prevailing methods face challenges including heuristic parameter tuning, boundary sensitivity, and metric saturation. This paper proposes BayesSeg, a unified framework integrating time-series segmentation, multidimensional evaluation, and automatic parameter optimization. The segmentation layer employs a dual steady-state criterion based on the tail value and mean of preceding subsequences, combined with a sequential extraction and complement-set parsing strategy, to achieve precise unsupervised partitioning of steady-state and transition-state segments. The evaluation layer maps segmentation results to binary state sequences and formulates a composite metric integrating an event-level F1 score (event_F1) with Normalized Mutual Information (NMI). The event_F1 quantifies switching-event precision and recall via tolerance matching, while NMI captures global structural consistency, jointly overcoming the boundary sensitivity and limited discriminability of point-wise metrics. In the optimization layer, the composite score serves as the objective function for Bayesian optimization, which constructs a TPE surrogate model for efficient global parameter-space exploration. Experiments on the SustDataED2 dataset demonstrate that Bayesian optimization requires only ~100 objective evaluations to locate a parameter region within 0.35% deviation of the exhaustive grid-search optimum. The framework achieves a weighted composite score of 0.7149 and an event_F1 of 0.9340 while reducing optimization latency from ~5300 seconds to under 1 second, a speedup exceeding 5700x. BayesSeg automates segmentation configuration and provides a scalable, efficient solution for time-series analysis in NILM and related domains.

Simple-regret rates and minimax optimality of fixed-prior expected improvement in Matérn and squared-exponential RKHSs

We study the expected improvement (EI) policy for minimizing a deterministic objective function $f$ on a nonempty compact set $\mathcal X \subset\mathbb R^d$. We assume that $f$ belongs to the RKHS $\mathcal H_k$ of a continuous positive-semidefinite kernel $k$ on $\mathcal X$. Function values are observed exactly, and EI is computed from a fixed zero-mean Gaussian-process model with covariance $σ^2k$. After an initial design, the policy queries a point whose EI is at least a fixed positive fraction of its maximum. We identify the normalized posterior standard deviation at a candidate point $x$ with the norm of the corresponding innovation in the canonical feature space, namely the component of $k(x,\cdot)$ orthogonal to the span of the preceding evaluation representers. Sequential separation radii bound the ranked innovation norms along arbitrary query sequences. We estimate these radii using Gram determinants and Kolmogorov widths for subspaces of different dimensions, then combine the estimates with a one-step regret inequality to obtain finite-budget bounds for simple regret. After $N$ post-initial queries, simple regret is $O(N^{-ν/d})$ for isotropic Matérn kernels of smoothness $ν>0$. For the isotropic squared-exponential kernel, simple regret is $O(\exp[-c_1\min\{N, N^{1/d}\log(eN)\}])$ for some $c_1>0$. With exact EI maximization, it is $O(\exp[-c_2N^{1/d} \log(eN)])$ for some $c_2>0$. For every fixed $B\geq0$, these bounds are uniform over the RKHS ball of radius $B$. If $\mathcal X$ has nonempty interior and $B>0$, then, among deterministic methods whose final recommendation may be any point of $\mathcal X$, the exact EI policy is minimax-rate optimal over the RKHS ball of radius $B$ for Matérn kernels and minimax-rate optimal up to constants in the exponent for squared-exponential kernels.

Using Data-Derived Priors to Guide CNN Architecture Design for NIR Chemometrics

Convolutional neural networks (CNN) for near-infrared (NIR) chemometrics are often designed using generic architectural rules, although spectral datasets differ in sampling, smoothness, redundancy, and sample size. We tested whether these properties can provide empirical priors for CNN design. Across 25 NIR regression tasks, we computed descriptors of dataset size, spectral length and spacing, entropy, intrinsic rank, autocorrelation, and wavelet-scale structure. Two interpretable 1D-CNN scaffolds (a minimal single-convolution model and an extended shallow model with optional branching, dilation, etc) were optimized using five-fold cross-validated Bayesian hyperparameter optimization (HPO). Relationships extracted from near-optimal trials were converted into warm-start heuristics and evaluated directly and through leave-one-dataset-out (LODO) validation. The clearest relationships involved convolutional receptive fields. In the minimal CNN, the preferred kernel fraction decreased with spectral entropy and intrinsic rank, increased with the wavelet energy-support fraction, and the learning rate tended to decrease with training-set size. Direct and LODO heuristics were competitive with HPO, with median test-RMSE ratios of 0.953 and 1.017, respectively. The extended CNN showed similar but less transferable structure across branch usage, dilation, dropout, filter counts, and receptive-field choices. Ten stochastic refits showed seed sensitivity comparable to that of HPO-selected configurations. In a separate experiment, joint preprocessing and CNN HPO outperformed standardized-spectra HPO in 19 of 25 tasks, although gains were dataset-dependent. These results show that spectral descriptors can provide practical CNN design priors, guiding shallow NIR models toward plausible hyperparameter regions before target-specific tuning

Cost-Aware Recovery-Pathway Identification and Bayesian Optimization for Autonomous Materials Discovery

Autonomous laboratories automate experimental execution, but a campaign must also decide which recovery pathway merits optimization. We formulate this as a sequential decision problem with a discrete pathway-identification stage and a continuous within-pathway optimization stage under heterogeneous experimental costs. Our implementation, Coactive learning, combines a cost-sensitive Bayesian hypothesis-discrimination policy motivated by EC2 (Golovin et al., 2010) with Gaussian-process Bayesian optimization (Srinivas et al., 2010). Under explicitly stated assumptions, the expected spend of one fixed-budget campaign attempt is bounded by the expected pathway-identification cost plus the capped within-pathway optimization budget. We evaluate the method on synthetic benchmarks constrained by selected results reported for PNNL's CICERO selective-precipitation study (Ritchhart et al., 2026). The method performs comparably to an oracle-pathway Bayesian-optimization reference and to a strong split-plate baseline that discriminates pathways with its first plate, without receiving an oracle label for the correct pathway. It is given a candidate hypothesis space and a diagnostic likelihood model. On an NdFeB-inspired instance, it avoids the simulated penalty of a commit-first baseline that initially selects a plausible but inferior hydroxide pathway. This hypothetical wrong-first-commitment scenario is motivated by the hydroxide-oxalate performance contrast reported by CICERO. We characterize the sensitivity of these conclusions to the assumed cost model. The code and benchmark are open source.

Optimal Reward Shaping: Autonomous Car Parking Case Study

Designing effective reward functions for model-free reinforcement learning under non-holonomic constraints remains a persistent challenge, often resulting in severe local minima such as policy paralysis or over-conservative hazard avoidance. In this work, we present a parameterized reward shaping framework featuring coverage-gated alignment feedback, drive-direction switch regularization, and an aligned episode termination mechanism evaluated on an autonomous parallel parking task. Crucially, we show that environmental reward parameters and algorithmic hyperparameters are deeply co-dependent, requiring joint meta-optimization to achieve stable convergence. By employing surrogate-based Bayesian optimization, our co-optimized Deep Q-Network (DQN) agent resolves characteristic control failure modes, significantly outperforming uncalibrated baselines across both success rate and trajectory smoothness.

Transfer Learning Architectures for Scalable Multi-Fidelity Bayesian Optimization

Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core. Gaussian processes (GPs) are the default choice, but they scale poorly as data accumulate and assume a smooth landscape that molecular and materials search spaces routinely violate. Transfer learning offers an alternative suited to this regime: it learns a representation from abundant cheap data and adapts it to sparse expensive data. Despite its use in property prediction, transfer learning has not been tested as the engine of a closed-loop optimization. Here we benchmark eleven transfer-learning surrogates against four GP methods under an identical selection rule, fidelity budget, and model size, across nine tasks spanning synthetic functions to real chemistry and materials problems. GPs win on smooth, low-dimensional functions but perform worst on molecular and materials problems, where transfer-learning surrogates reach substantially better solutions using far less computation. Because acquisition policy is held fixed across surrogates, this advantage is attributable to the surrogate itself. Uncertainty-driven exploration is not reliably beneficial, and calibration does not predict optimization performance, so greedy exploitation of the transfer-learned mean is the more robust default. Transfer learning is therefore the surrogate of choice for molecular and materials MFBO.

Optimization of time-consuming experimental conditions using pseudo-experimental data guided by adaptive polynomial regression

Bayesian optimization (BO) is an optimization method that sequentially proposes the next candidate explainable variables for optimizing target variables by balancing exploration and exploitation. BO is often used under a limited evaluation budget, such as hyperparameter tuning of deep learning. Despite its effectiveness, conventional BO may have poor convergence in practical experimental science where each evaluation is often costly and time-consuming. Recently, BO methods have been proposed that accelerate optimization by using pseudo-experimental data that simulate experimental data. However, when only a limited number of experimental data are available, the generated pseudo-experimental data may be of insufficient quality. In this study, we developed PolyBO to improve optimization time by generating high-quality pseudo-experimental data even when the number of trials is limited. PolyBO performs BO efficiently by generating pseudo-experimental data with an adaptively updated versatile parametric model. This low-capacity polynomial regression model is intended to enable efficient BO even with limited experimental data. PolyBO updates the BO surrogate model with a combined dataset consisting of experimental data and pseudo-experimental data and then performs optimization. Using synthetic benchmark functions with diverse landscapes, we found that PolyBO reduced the optimization time by a median of 42\%. For a real-world material composition optimization problem, PolyBO reduced the optimization time by a median of 96\% compared with conventional methods. Overall, PolyBO achieves efficient optimization in settings where each experiment requires a long time.

An LLM-Driven Workflow for Automated Process Control Strategy Generation and Tuning from Dynamic Process Models

We present a structured large-language-model-driven workflow for automated multi-variable control design from dynamic process models. The workflow decomposes the design task into constrained code-generation steps: plant-interface construction, normalization, manipulated-variable controlled-variable (MV-CV) pairing, controller specification, closed loop simulation, scenario generation, performance evaluation and Bayesian-optimization (BO) based tuning. Generated artifacts are executed and validated before downstream tasks proceed, and failed artifacts are repaired using validation feedback. The proposed approach is demonstrated on a nonlinear gas-preheater benchmark with coupled pressure and temperature dynamics. The generated workflow produces a physically consistent decentralized PI (proportional-integral) feedback-feedforward control structure and an executable tuning environment. Bayesian optimization reduces the closed loop performance objective, which aggregates set-point tracking and disturbance-rejection errors for the controlled variables, by approximately 26.5% relative to the initial controller generated by the workflow, mainly through improved pressure-loop transient performance. This figure quantifies the automated tuning stage rather than a comparison against a manually designed controller. The results demonstrate the feasibility of using structured large-language-model-based code generation to construct executable control-design workflows, while also highlighting the need for broader validation on larger plantwide-control benchmarks.

Expert-Guided Forecast Editing for Time-Series Foundation Models

Time-series foundation models can forecast across heterogeneous domains without task-specific training, but their forecasts are fixed once produced and cannot directly incorporate task-specific expert feedback. We study expert-guided forecast editing: a frozen foundation model generates candidate future trajectories, and an expensive expert evaluator scores them to guide forecast revision. Under a tight query budget, two natural strategies sit at opposite ends: best-of-$N$ purely exploits the foundation model's predictive distribution, while optimization approaches mostly explore the forecast horizon as an unstructured high-dimensional vector. Each extreme is individually sub-optimal. We introduce \textbf{DEFT}, an expert-guided forecast editing framework that balances the two by first exploiting the foundation model's predictive samples in a decomposed trend--seasonal space, then exploring around them via component-wise refinement. DEFT queries the expert only on complete trajectories, then reuses scores for the trend and seasonal components that appeared in the queried recombinations. This lets each expert query provide structured component-level feedback while keeping the foundation model frozen. We compare DEFT against direct search approaches, including best-of-$N$, cross-entropy methods, and Bayesian optimization, under matched expert-query budgets. Across two forecasting benchmarks consisting of 78 datasets, three time-series foundation models, four feedback types, and seven query budgets, DEFT consistently improves the effectiveness of expert guidance. A molecular-dynamics case study further suggests that the same principle extends to more physically grounded feedback, supporting the hypothesis that sparse test-time guidance should be spent balancing prior exploitation with structured exploration.