Robust and Reliable AI for Predictive Quality in Semiconductor Materials Manufacturing with MLOps and Uncertainty Quantification
Authors: Min Gao, Julia Maria Perathoner, Anton Ludwig Bonin, Steven Eulig, Gianni Klesse
Organizations: Merck Group, Versum Materials US LLC, Wilmington, USA · Merck Group, Merck Electronics KGaA, Darmstadt, Germany · Technical University of Darmstadt, Darmstadt, Germany · Otto von Guericke University Magdeburg, Magdeburg, Germany
Semiconductor materials manufacturing presents unique challenges for machine learning deployment due to evolving process conditions, equipment degradation, and raw material variability that can cause model performance deterioration over time. This study benchmarks machine learning operations (MLOps) retraining strategies using five years of real manufacturing data to identify optimal retraining approaches for quality prediction. We evaluate various retraining frequencies and hyperparameter optimization strategies using control limit normalized residuals as key performance metric. Results demonstrate that a fixed retraining cadence every five production batches without hyperparameter retuning achieves superior performance across all drift conditions while significantly reducing computational overhead compared to strategies incorporating hyperparameter optimization. This approach effectively maintains model accuracy during both abrupt process changes and gradual equipment degradation patterns. To address the critical need for uncertainty quantification in manufacturing decision-making, we implement conformal prediction to generate prediction confidence intervals with strong statistical guarantees. This enables proactive quality control by identifying when prediction intervals fall within acceptable control limits, transforming traditional reactive quality management into a predictive framework. The findings provide practical guidelines for implementing robust MLOps strategies in manufacturing environments where computational efficiency and reliable uncertainty quantification are paramount for operational success.
Reinforcement learning promises to optimize sequential decisions in large-scale systems. Semiconductor manufacturing systems are stochastic and highly constrained environments where heterogeneous wafers traverse hundreds of processing steps across extensive equipment networks. These characteristics yield complex, high-dimensional decision problems with delayed feedback and long-horizon requirements, complicating production planning and control. We propose a deep reinforcement learning framework for multi-objective policy optimization at this scale. Specifically, we formulate control as a centralized-agent problem, where a core policy coordinates system-wide decisions, while system evolution is represented as an interconnected temporal process driven by discrete events. Accordingly, we develop a tailored event-driven temporal-difference formulation that remains general and can be integrated with various policy optimization methods under relevant training settings. We investigate several core model-free algorithms incorporated into this framework and evaluate their effectiveness using high-fidelity simulations of diverse, industry-real operating scenarios. Across extensive validation experiments, agents trained in both offline and online settings show significant and consistent gains in throughput and utilization. We further evaluate performance and generalization across training phases, clarifying the relative strengths of alternative reinforcement learning formulations and algorithms. Overall, the results support the scalability, generality, and transferability of the proposed framework for controlling event-driven complex adaptive systems.
Predicting process-property relationships in manufacturing is often challenged by high experimental costs and the limited interpretability of complex 'black-box' models. This paper proposes a novel knowledge distillation framework designed to achieve high-accuracy predictions in data-scarce scenarios. The framework integrates analytical physics priors, which are systematically extracted from scientific literature via Large Language Models, into a privileged teacher model. We employ a Graph-Masked Attention layer to capture the complex physical dependencies among input variables showing strict setpoints or a combination of static and high-frequency temporal signatures. This privileged knowledge is distilled into a lightweight student predictor for inference. The feasibility and robustness of the framework are evaluated through a comprehensive experiment across five diverse manufacturing processes. To ensure statistical reliability, given the small dataset sizes, a repeated K-fold cross-validation technique is employed to quantify model stability and generalization. Results indicate that the proposed framework consistently achieves high predictive accuracy across all evaluated domains. Most importantly, the architecture demonstrates significant fault tolerance by maintaining robust predictive performance even in scenarios where LLM-derived analytical priors are suboptimal or incomplete. Furthermore, the student predictor achieves an inference frequency exceeding 6000 Hz, which facilitates real-time edge deployment on standard industrial hardware. This work provides a scalable solution for bridging the gap between theoretical physics and real-time industrial monitoring in data-limited environments.
Ge Song, Kiarash Naghavi Khanghah, Anandkumar Patel +2
This paper presents a novel framework leveraging Large Language Models (LLMs) to generate synthetic time series data for manufacturing processes. Motivated by the scarcity of labeled time-series data in real-world manufacturing settings, which hinders the development of robust machine learning models, we explore the potential of LLMs to learn complex temporal dependencies and generate realistic synthetic data. Our approach involves fine-tuning pre-trained LLMs on manufacturing process instructions and employing a Retrieval Augmented Generation (RAG) technique to enhance data diversity and realism. We evaluate our method against traditional time series modeling techniques like ARIMA and LSTMs, using quantitative metrics, PCA analysis, and downstream task performance (anomaly detection). Results demonstrate that our LLM-driven framework outperforms these baselines, generating high-quality synthetic time series data that effectively captures temporal dependencies and statistical properties of real manufacturing data, leading to improvements in downstream task performance.