Forward and Inverse Virtual Metrology for Phototransistor Gain: A Hierarchical, Uncertainty-Aware Approach for Small Production Datasets

The customization, optimization and stabilization of the process flow of a silicon bipolar phototransistor commits months of cleanroom time before a finished device can be measured, so a model that predicts device gain from process parameters before a run has value out of proportion to its accuracy. We study this problem on a real fabrication history, thirteen to fourteen process runs of a single device: a small-sample, hierarchically structured setting unlike the large-corpus regime of conventional virtual metrology. Decomposing the variance of device gain, we find that roughly half of it lies between process runs rather than within them, so recipe-only prediction is bounded by construction. Building on these findings we provide a forward gain predictor with a relative, uncertainty-aware signal, an inverse search that returns recipes for a target gain, and, as the foundation for all of it, a multi-level data-quality assessment tailored to the nested physical entities of fabrication (batch, wafer, die) with an explicit cross-level linkage score. The normalized dataset and analysis code are released for full reproducibility.

Beyond Foundation Models: Dimension-Aware Neural Architecture Search with Small-Data Representation Models for Cryocooler Lifetime Prediction

Large-scale pretrained time-series models achieve strong results through large-scale pretraining and task-agnostic representation learning, but they rely on abundant, diverse data that industrial and scientific domains often lack. We therefore propose the FSD-RM (Family of Small-Data Representation Models) paradigm as a practical alternative for limited, domain-specific telemetry. Rather than relying on large-scale pretraining, we focus on capacity-controlled representation learning using established encoder architectures (CNN1D, LSTM, GRU, Transformer), selected for their suitability in small-data settings and interpretability. These encoders are trained unsupervised on multivariate telemetry data and integrated into a two-stage pipeline for downstream lifetime prediction. To systematically examine architectural trade-offs under data constraints, we employ \textbf{dimension-aware neural architecture search (NAS)} to jointly optimize model capacity and input dimensionality. Experiments on cryocooler telemetry show that the proposed approach achieves competitive predictive performance while reducing training cost and model complexity. The contribution lies in combining established representation learning techniques within a coherent, NAS-driven framework tailored to small-data regimes, with explicitly defined parameter settings and design choices. The results indicate that effective representation learning can be achieved without large-scale pretraining when appropriate inductive bias and capacity control are applied.

Incremental Transformer for Surrogate-Based Inverse Design of Geopolymer Mixtures

Small-data inverse design is challenging in engineering informatics when observations are heterogeneous, mixed-type, and constrained by physical relations among design variables. This work proposes a topology-aware surrogate framework guided by an Incremental Transformer (INCRT) for physics-constrained inverse design, applied to geopolymer mixture design. The method integrates intrinsic-dimensionality analysis, mixed-variable design-space representation, tabular surrogate prediction, INCRT-based manifold rationalisation, and constrained inverse optimisation. Using a public benchmark of fly-ash and slag-based geopolymer concrete mixtures with compressive-strength and carbon-emission targets, the high-dimensional design space proves strongly redundant, organising around fewer effective mixture regimes. Compressive strength requires nonlinear tabular surrogates, while carbon emission is largely determined by composition and well recovered by regularised linear models. INCRT thus acts not as a replacement for tabular predictors but as a rationalisation layer providing prototype regimes and a manifold-support score for inverse design. Three strategies are compared: unconstrained surrogate optimisation, physics-constrained optimisation, and topology-aware physics-constrained optimisation. Unconstrained optimisation can match target strength but may yield physically invalid or off-manifold candidates; physics-only constraints do not always ensure data support. The topology-aware strategy yields candidates balancing target compliance, carbon reduction, physical admissibility, and proximity to the learned feasible manifold. The framework aims not to replace experimental validation but to support screening of credible candidate mixtures from small, mixed, physically constrained engineering datasets.

Physics-Informed Machine Learning Under Small-Data Constraints: Lessons from Abrasive Waterjet Milling

In physically dominated machining processes, experimental datasets are small, expensive, and material-specific; in this regime, data curation, evaluation design, and the form of physics integration can matter as much as the learning algorithm. Using an abrasive waterjet milling dataset ($n{=}155$, Inconel\,718), we make three methodological contributions. First, we separate physics-based data \emph{cleaning} from statistical \emph{curation} and treat the latter as competing modelling hypotheses rather than silent preprocessing. Second, we find that model rankings from a 15-point hold-out set can be unstable: the single-split winner drops from rank~1 to rank~7 under 10-fold cross-validation, while Gaussian Process (GP) variants occupy the top ranks. Third, we study a spectrum of physics integration levels and find that residual learning on a compact physics baseline is competitive for GP, yielding lower variance and an interpretable decomposition, but degrades tree-based models. Bayesian hyper parameter tuning improves parameter-sensitive baselines such as gradient boosting and SVR, yet harms multi-stage hybrid pipelines at this sample size. GP uncertainty intervals are approximately calibrated ($86\%$ empirical coverage at nominal $90\%$). The resulting picture is methodological: for small, expensive process datasets, our results suggest that, in this setting, reliable model comparison benefits from explicit curation hypotheses, robust evaluation, and careful choices about how physics enters the model.

QBioFusion-QSAR: Morgan-Anchored Quantum Multiple Kernel Learning for Small-Data Ligand Classification

Small quantitative structure-activity relationship (QSAR) studies are difficult when close molecular analogues have different activity labels. This paper asks whether a quantum kernel can add similarity information to a Morgan/Tanimoto fingerprint model, and which molecules account for the change. QBioFusion-QSAR uses quantum multiple kernel learning (QMKL): a support vector machine combines a Morgan/Tanimoto kernel with a quantum fidelity kernel constructed from fold-local components derived from RDKit and Mordred descriptors and Deep-PK features. Linear and radial basis function descriptor kernels are included as classical controls. On the 54-molecule PsychLight-A benchmark, Morgan/Tanimoto was the strongest single representation. In the primary stratified five-fold evaluation, QMKL increased accuracy from 0.815 to 0.833 and Matthews correlation coefficient (MCC) from 0.613 to 0.645. Matched-regularization auditing attributed the change to N-Me-5-HT and N-Me-tryptamine changing from false-negative to true-positive predictions; activity-cliff subset MCC increased from 0.07 to 0.22. Repeating the five-fold protocol over ten random partitionings showed that learned QMKL did not exceed Morgan/Tanimoto on mean MCC; paired held-out bootstrap intervals for the matched comparison also span zero. These results support QBioFusion-QSAR as an auditable QMKL framework for identifying localized residual quantum-kernel contributions in small-data, activity-cliff-aware ligand classification.

Data-Efficient Indentation Size Effect Correction in Steels Using Machine Learning and Physics-Guided Augmentation

Shallow nanoindentation enables mechanical characterization of thin films, individual phases and other volume-constrained materials, but measured hardness is often inflated by the indentation size effect (ISE), contact-area errors and tip-geometry artifacts. Classical ISE corrections such as the Nix-Gao require a deep linear regime and are unreliable when only shallow measurements are used. This study investigates how a small experimental dataset can be used to predict a reference hardness with physics-guided feature engineering and augmentation. Approximately 700 experimental indentations were collected from three steel reference specimens covering a hardness range of 2-6.5 GPa and augmented using physically motivated variations representing instrumental noise, session-level drift, and local multiphase boundary blending. The input space combined Oliver-Pharr values with mechanics descriptors, including indentation work partitioning, ($H\text{/}E_{r}$), and the area-invariant compliance proxy ($P_{\max}\text{/}S^{2}$). Ridge Regression (RR), Random Forest, XGBoost, and Neural Networks (NN) were evaluated using a quarantined fourth steel specimen tested at staggered loads. The hardness mapping was nonlinear: RR failed, whereas nonlinear models achieved ($R^2 > 0.98$) internally. A constrained (64-8-64) NN gave the best results, reaching RMSE = 0.470 GPa, MAPE = 5.4% on the quarantined steel. Unlike Nix-Gao analysis, the NN produced stable estimates in the shallow regime. SHAP and latent-space analysis showed reliance on area-invariant and energy-based descriptors. The results demonstrate the feasibility of a this workflow for ISE correction in steels using small datasets and suggest a pathway toward data-efficient characterization of any volume constrained materials.