H. Kübra Küçükkartal

arXiv2025

Machine Learning-Based Manufacturing Cost Prediction from 2D Engineering Drawings via Geometric Features

We present an integrated machine learning framework that transforms how manufacturing cost is estimated from 2D engineering drawings. Unlike traditional quotation workflows that require labor-intensive process planning, our approach about 200 geometric and statistical descriptors directly from 13,684 DWG drawings of automotive suspension and steering parts spanning 24 product groups. Gradient-boosted decision tree models (XGBoost, CatBoost, LightGBM) trained on these features achieve nearly 10% mean absolute percentage error across groups, demonstrating robust scalability beyond part-specific heuristics. By coupling cost prediction with explainability tools such as SHAP, the framework identifies geometric design drivers including rotated dimension maxima, arc statistics and divergence metrics, offering actionable insights for cost-aware design. This end-to-end CAD-to-cost pipeline shortens quotation lead times, ensures consistent and transparent cost assessments across part families and provides a deployable pathway toward real-time, ERP-integrated decision support in Industry 4.0 manufacturing environments.

cs.LG↗

arXiv2024

Rapid Discovery of Graphene Nanocrystals Using DFT and Bayesian Optimization with Neural Network Kernel

Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional chemical space to find materials with desired properties. However, grid searching a large chemical space with DFT is inefficient due to its high computational cost. We propose an approach utilizing Bayesian optimization (BO) with an artificial neural network kernel to enable smart search. This method leverages the BO algorithm, where the neural network, trained on a limited number of DFT results, determines the most promising regions of the chemical space to explore in subsequent iterations. This approach aims to discover materials with target properties while minimizing the number of DFT calculations required. To demonstrate the effectiveness of this method, we investigated 63 doped graphene quantum dots (GQDs) with sizes ranging from 1 to 2 nm to find the structure with the highest light absorbance. Using time-dependent DFT (TDDFT) only 12 times, we achieved a significant reduction in computational cost, approximately 20% of what would be required for a full grid search, by employing the BO algorithm with a neural network kernel. Considering that TDDFT calculations for a single GQD require about half a day of wall time on high-performance computing nodes, this reduction is substantial. Our approach can be generalized to the discovery of new drugs, chemicals, crystals, and alloys with high-dimensional and large chemical spaces, offering a scalable solution for various applications in materials science.

cond-mat.mtrl-sci↗