A Compact High-Dimensional Yield Analysis Method using Low-Rank Tensor Approximation

“Curse of dimensionality” has become the major challenge for existing high-sigma yield analysis methods. In this article, we develop a meta-model using Low-Rank Tensor Approximation (LRTA) to substitute expensive SPICE simulation. The polynomial degree of our LRTA model grows linearly with the circuit dimension. This makes it especially promising for high-dimensional circuit problems. Our LRTA meta-model is solved efficiently with a robust greedy algorithm and calibrated iteratively with a bootstrap-assisted adaptive sampling method. We also develop a novel global sensitivity analysis approach to generate a reduced LRTA meta-model which is more compact. It further accelerates the procedure of model calibration and yield estimation. Experiments on memory and analog circuits validate that the proposed LRTA method outperforms other state-of-the-art approaches in terms of accuracy and efficiency.

An adaptive Dendrite-HDMR metamodeling technique for high dimensional problems

High dimensional model representation (HDMR), decomposing the high-dimensional problem into summands of different order component terms, has been widely researched to work out the dilemma of “curse-of-dimensionality” when using surrogate techniques to approximate high-dimensional problems in engineering design. However, the available one-metamodel-based HDMRs usually encounter the predicament of prediction uncertainty, while current multi-metamodels-based HDMRs cannot provide simple explicit expressions for black-box problems, and have high computational complexity in terms of constructing the model by the explored points and predicting the responses of unobserved locations. Therefore, aimed at such problems, a new stand-alone HDMR metamodeling technique, termed as Dendrite-HDMR, is proposed in this study based on the hierarchical Cut-HDMR and the white-box machine learning algorithm, Dendrite Net. The proposed Dendrite-HDMR not only provides succinct and explicit expressions in the form of Taylor expansion, but also has relatively higher accuracy and stronger stability for most mathematical functions than other classical HDMRs with the assistance of the proposed adaptive sampling strategy, named KKMC, in which k-means clustering algorithm, k-Nearest Neighbor classification algorithm and the maximum curvature information of the provided expression are utilized to sample new points to refine the model. Finally, the Dendrite-HDMR technique is applied to solve the design optimization problem of the solid launch vehicle propulsion system with the purpose of improving the impulse-weight ratio, which represents the design level of the propulsion system.

Adsorption Sites on Pd Nanoparticles Unraveled by Machine-Learning Potential with Adaptive Sampling

Catalytic properties of noble-metal nanoparticles (NPs) are largely determined by their surface morphology. The latter is probed by surface-sensitive spectroscopic techniques in different spectra regions. A fast and precise computational approach enabling the prediction of surface–adsorbate interaction would help the reliable description and interpretation of experimental data. In this work, we applied Machine Learning (ML) algorithms for the task of adsorption-energy approximation for CO on Pd nanoclusters. Due to a high dependency of binding energy from the nature of the adsorbing site and its local coordination, we tested several structural descriptors for the ML algorithm, including mean Pd–C distances, coordination numbers (CN) and generalized coordination numbers (GCN), radial distribution functions (RDF), and angular distribution functions (ADF). To avoid overtraining and to probe the most relevant positions above the metal surface, we utilized the adaptive sampling methodology for guiding the ab initio Density Functional Theory (DFT) calculations. The support vector machines (SVM) and Extra Trees algorithms provided the best approximation quality and mean absolute error in energy prediction up to 0.12 eV. Based on the developed potential, we constructed an energy-surface 3D map for the whole Pd55 nanocluster and extended it to new geometries, Pd79, and Pd85, not implemented in the training sample. The methodology can be easily extended to adsorption energies onto mono- and bimetallic NPs at an affordable computational cost and accuracy.