Wei Xing

Shibo Li, Xin Yu, Wei Xing et al.

Fourier Neural Operator (FNO) is a popular operator learning framework. It not only achieves the state-of-the-art performance in many tasks, but also is efficient in training and prediction. However, collecting training data for the FNO can be a costly bottleneck in practice, because it often demands expensive physical simulations. To overcome this problem, we propose Multi-Resolution Active learning of FNO (MRA-FNO), which can dynamically select the input functions and resolutions to lower the data cost as much as possible while optimizing the learning efficiency. Specifically, we propose a probabilistic multi-resolution FNO and use ensemble Monte-Carlo to develop an effective posterior inference algorithm. To conduct active learning, we maximize a utility-cost ratio as the acquisition function to acquire new examples and resolutions at each step. We use moment matching and the matrix determinant lemma to enable tractable, efficient utility computation. Furthermore, we develop a cost annealing framework to avoid over-penalizing high-resolution queries at the early stage. The over-penalization is severe when the cost difference is significant between the resolutions, which renders active learning often stuck at low-resolution queries and inferior performance. Our method overcomes this problem and applies to general multi-fidelity active learning and optimization problems. We have shown the advantage of our method in several benchmark operator learning tasks. The code is available at https://github.com/shib0li/MRA-FNO.

Shuo Yin, Guohao Dai, Wei W. Xing

Despite the fast advances in high-sigma yield analysis with the help of machine learning techniques in the past decade, one of the main challenges, the curse of dimensionality, which is inevitable when dealing with modern large-scale circuits, remains unsolved. To resolve this challenge, we propose an absolute shrinkage deep kernel learning, ASDK, which automatically identifies the dominant process variation parameters in a nonlinear-correlated deep kernel and acts as a surrogate model to emulate the expensive SPICE simulation. To further improve the yield estimation efficiency, we propose a novel maximization of approximated entropy reduction for an efficient model update, which is also enhanced with parallel batch sampling for parallel computing, making it ready for practical deployment. Experiments on SRAM column circuits demonstrate the superiority of ASDK over the state-of-the-art (SOTA) approaches in terms of accuracy and efficiency with up to 10.3x speedup over SOTA methods.

Yanfang Liu, Guohao Dai, Wei W. Xing

Being able to efficiently obtain an accurate estimate of the failure probability of SRAM components has become a central issue as model circuits shrink their scale to submicrometer with advanced technology nodes. In this work, we revisit the classic norm minimization method. We then generalize it with infinite components and derive the novel optimal manifold concept, which bridges the surrogate-based and importance sampling (IS) yield estimation methods. We then derive a sub-optimal manifold, optimal hypersphere, which leads to an efficient sampling method being aware of the failure boundary called onion sampling. Finally, we use a neural coupling flow (which learns from samples like a surrogate model) as the IS proposal distribution. These combinations give rise to a novel yield estimation method, named Optimal Manifold Important Sampling (OPTIMIS), which keeps the advantages of the surrogate and IS methods to deliver state-of-the-art performance with robustness and consistency, with up to 3.5x in efficiency and 3x in accuracy over the best of SOTA methods in High-dimensional SRAM evaluation.

Wei W. Xing, Ziyang Zhang, Akeel A. Shah

Predicting the end-of-life or remaining useful life of batteries in electric vehicles is a critical and challenging problem, predominantly approached in recent years using machine learning to predict the evolution of the state-of-health during repeated cycling. To improve the accuracy of predictive estimates, especially early in the battery lifetime, a number of algorithms have incorporated features that are available from data collected by battery management systems. Unless multiple battery data sets are used for a direct prediction of the end-of-life, which is useful for ball-park estimates, such an approach is infeasible since the features are not known for future cycles. In this paper, we develop a highly-accurate method that can overcome this limitation, by using a modified Gaussian process dynamical model (GPDM). We introduce a kernelised version of GPDM for a more expressive covariance structure between both the observable and latent coordinates. We combine the approach with transfer learning to track the future state-of-health up to end-of-life. The method can incorporate features as different physical observables, without requiring their values beyond the time up to which data is available. Transfer learning is used to improve learning of the hyperparameters using data from similar batteries. The accuracy and superiority of the approach over modern benchmarks algorithms including a Gaussian process model and deep convolutional and recurrent networks are demonstrated on three data sets, particularly at the early stages of the battery lifetime.

Da Long, Wei W. Xing, Aditi S. Krishnapriyan et al.

Discovering governing equations from data is important to many scientific and engineering applications. Despite promising successes, existing methods are still challenged by data sparsity and noise issues, both of which are ubiquitous in practice. Moreover, state-of-the-art methods lack uncertainty quantification and/or are costly in training. To overcome these limitations, we propose a novel equation discovery method based on Kernel learning and BAyesian Spike-and-Slab priors (KBASS). We use kernel regression to estimate the target function, which is flexible, expressive, and more robust to data sparsity and noises. We combine it with a Bayesian spike-and-slab prior -- an ideal Bayesian sparse distribution -- for effective operator selection and uncertainty quantification. We develop an expectation-propagation expectation-maximization (EP-EM) algorithm for efficient posterior inference and function estimation. To overcome the computational challenge of kernel regression, we place the function values on a mesh and induce a Kronecker product construction, and we use tensor algebra to enable efficient computation and optimization. We show the advantages of KBASS on a list of benchmark ODE and PDE discovery tasks.

Yuxin Wang, Zheng Xing, Wei W. Xing

In many scientific research and engineering applications where repeated simulations of complex systems are conducted, a surrogate is commonly adopted to quickly estimate the whole system. To reduce the expensive cost of generating training examples, it has become a promising approach to combine the results of low-fidelity (fast but inaccurate) and high-fidelity (slow but accurate) simulations. Despite the fast developments of multi-fidelity fusion techniques, most existing methods require particular data structures and do not scale well to high-dimensional output. To resolve these issues, we generalize the classic autoregression (AR), which is wildly used due to its simplicity, robustness, accuracy, and tractability, and propose generalized autoregression (GAR) using tensor formulation and latent features. GAR can deal with arbitrary dimensional outputs and arbitrary multifidelity data structure to satisfy the demand of multi-fidelity fusion for complex problems; it admits a fully tractable likelihood and posterior requiring no approximate inference and scales well to high-dimensional problems. Furthermore, we prove the autokrigeability theorem based on GAR in the multi-fidelity case and develop CIGAR, a simplified GAR with the exact predictive mean accuracy with computation reduction by a factor of d 3, where d is the dimensionality of the output. The empirical assessment includes many canonical PDEs and real scientific examples and demonstrates that the proposed method consistently outperforms the SOTA methods with a large margin (up to 6x improvement in RMSE) with only a couple high-fidelity training samples.

Shihong Wang, Xueying Zhang, Yichen Meng et al.

Physical simulations based on partial differential equations typically generate spatial fields results, which are utilized to calculate specific properties of a system for engineering design and optimization. Due to the intensive computational burden of the simulations, a surrogate model mapping the low-dimensional inputs to the spatial fields are commonly built based on a relatively small dataset. To resolve the challenge of predicting the whole spatial field, the popular linear model of coregionalization (LMC) can disentangle complicated correlations within the high-dimensional spatial field outputs and deliver accurate predictions. However, LMC fails if the spatial field cannot be well approximated by a linear combination of base functions with latent processes. In this paper, we present the Extended Linear Model of Coregionalization (E-LMC) by introducing an invertible neural network to linearize the highly complex and nonlinear spatial fields so that the LMC can easily generalize to nonlinear problems while preserving the traceability and scalability. Several real-world applications demonstrate that E-LMC can exploit spatial correlations effectively, showing a maximum improvement of about 40% over the original LMC and outperforming the other state-of-the-art spatial field models.

Yuwen Deng, Wang Kang, Wei W. Xing

With rapid progress in deep learning, neural networks have been widely used in scientific research and engineering applications as surrogate models. Despite the great success of neural networks in fitting complex systems, two major challenges still remain: i) the lack of generalization on different problems/datasets, and ii) the demand for large amounts of simulation data that are computationally expensive. To resolve these challenges, we propose the differentiable \mf (DMF) model, which leverages neural architecture search (NAS) to automatically search the suitable model architecture for different problems, and transfer learning to transfer the learned knowledge from low-fidelity (fast but inaccurate) data to high-fidelity (slow but accurate) model. Novel and latest machine learning techniques such as hyperparameters search and alternate learning are used to improve the efficiency and robustness of DMF. As a result, DMF can efficiently learn the physics simulations with only a few high-fidelity training samples, and outperform the state-of-the-art methods with a significant margin (with up to 58$\%$ improvement in RMSE) based on a variety of synthetic and practical benchmark problems.

Zhuohua Liu, Kaiqi Huang, Qinxin Mei et al.

Analog circuit optimization is typically framed as black-box search over arbitrary smooth functions, yet device physics constrains performance mappings to structured families: exponential device laws, rational transfer functions, and regime-dependent dynamics. Off-the-shelf Gaussian-process surrogates impose globally smooth, stationary priors that are misaligned with these regime-switching primitives and can severely misfit highly nonlinear circuits at realistic sample sizes (50--100 evaluations). We demonstrate that pre-trained tabular models encoding these primitives enable reliable optimization without per-circuit engineering. Circuit Prior Network (CPN) combines a tabular foundation model (TabPFN v2) with Direct Expected Improvement (DEI), computing expected improvement exactly under discrete posteriors rather than Gaussian approximations. Across 6 circuits and 25 baselines, structure-matched priors achieve $R^2 \approx 0.99$ in small-sample regimes where GP-Matérn attains only $R^2 = 0.16$ on Bandgap, deliver $1.05$--$3.81\times$ higher FoM with $3.34$--$11.89\times$ fewer iterations, and suggest a shift from hand-crafting models as priors toward systematic physics-informed structure identification. Our code will be made publicly available upon paper acceptance.

Wei W. Xing, Weijian Fan, Zhuohua Liu et al.

Automatic transistor sizing in circuit design continues to be a formidable challenge. Despite that Bayesian optimization (BO) has achieved significant success, it is circuit-specific, limiting the accumulation and transfer of design knowledge for broader applications. This paper proposes (1) efficient automatic kernel construction, (2) the first transfer learning across different circuits and technology nodes for BO, and (3) a selective transfer learning scheme to ensure only useful knowledge is utilized. These three novel components are integrated into BO with Multi-objective Acquisition Ensemble (MACE) to form Knowledge Alignment and Transfer Optimization (KATO) to deliver state-of-the-art performance: up to 2x simulation reduction and 1.2x design improvement over the baselines.

Zhen Huang, Hong Wang, Wenkai Yang et al.

Thermal management in 3D ICs is increasingly challenging due to higher power densities. Traditional PDE-solving-based methods, while accurate, are too slow for iterative design. Machine learning approaches like FNO provide faster alternatives but suffer from high-frequency information loss and high-fidelity data dependency. We introduce Self-Attention U-Net Fourier Neural Operator (SAU-FNO), a novel framework combining self-attention and U-Net with FNO to capture long-range dependencies and model local high-frequency features effectively. Transfer learning is employed to fine-tune low-fidelity data, minimizing the need for extensive high-fidelity datasets and speeding up training. Experiments demonstrate that SAU-FNO achieves state-of-the-art thermal prediction accuracy and provides an 842x speedup over traditional FEM methods, making it an efficient tool for advanced 3D IC thermal simulations.

Wei W. Xing, Xiang Jin, Yi Liu et al.

One of the greatest challenges in IC design is the repeated executions of computationally expensive SPICE simulations, particularly when highly complex chip testing/verification is involved. Recently, pseudo transient analysis (PTA) has shown to be one of the most promising continuation SPICE solver. However, the PTA efficiency is highly influenced by the inserted pseudo-parameters. In this work, we proposed BoA-PTA, a Bayesian optimization accelerated PTA that can substantially accelerate simulations and improve convergence performance without introducing extra errors. Furthermore, our method does not require any pre-computation data or offline training. The acceleration framework can either be implemented to speed up ongoing repeated simulations immediately or to improve new simulations of completely different circuits. BoA-PTA is equipped with cutting-edge machine learning techniques, e.g., deep learning, Gaussian process, Bayesian optimization, non-stationary monotonic transformation, and variational inference via parameterization. We assess BoA-PTA in 43 benchmark circuits against other SOTA SPICE solvers and demonstrate an average 2.3x (maximum 3.5x) speed-up over the original CEPTA.

Wei W. Xing, Akeel A. Shah, Peng Wang et al.

Challenges in multi-fidelity modeling relate to accuracy, uncertainty estimation and high-dimensionality. A novel additive structure is introduced in which the highest fidelity solution is written as a sum of the lowest fidelity solution and residuals between the solutions at successive fidelity levels, with Gaussian process priors placed over the low fidelity solution and each of the residuals. The resulting model is equipped with a closed-form solution for the predictive posterior, making it applicable to advanced, high-dimensional tasks that require uncertainty estimation. Its advantages are demonstrated on univariate benchmarks and on three challenging multivariate problems. It is shown how active learning can be used to enhance the model, especially with a limited computational budget. Furthermore, error bounds are derived for the mean prediction in the univariate case.

Shibo Li, Wei Xing, Mike Kirby et al.

Bayesian optimization (BO) is a popular framework to optimize black-box functions. In many applications, the objective function can be evaluated at multiple fidelities to enable a trade-off between the cost and accuracy. To reduce the optimization cost, many multi-fidelity BO methods have been proposed. Despite their success, these methods either ignore or over-simplify the strong, complex correlations across the fidelities, and hence can be inefficient in estimating the objective function. To address this issue, we propose Deep Neural Network Multi-Fidelity Bayesian Optimization (DNN-MFBO) that can flexibly capture all kinds of complicated relationships between the fidelities to improve the objective function estimation and hence the optimization performance. We use sequential, fidelity-wise Gauss-Hermite quadrature and moment-matching to fulfill a mutual information-based acquisition function, which is computationally tractable and efficient. We show the advantages of our method in both synthetic benchmark datasets and real-world applications in engineering design.

Zheng Wang, Wei Xing, Robert Kirby et al.

Deep kernel learning is a promising combination of deep neural networks and nonparametric function learning. However, as a data driven approach, the performance of deep kernel learning can still be restricted by scarce or insufficient data, especially in extrapolation tasks. To address these limitations, we propose Physics Informed Deep Kernel Learning (PI-DKL) that exploits physics knowledge represented by differential equations with latent sources. Specifically, we use the posterior function sample of the Gaussian process as the surrogate for the solution of the differential equation, and construct a generative component to integrate the equation in a principled Bayesian hybrid framework. For efficient and effective inference, we marginalize out the latent variables in the joint probability and derive a collapsed model evidence lower bound (ELBO), based on which we develop a stochastic model estimation algorithm. Our ELBO can be viewed as a nice, interpretable posterior regularization objective. On synthetic datasets and real-world applications, we show the advantage of our approach in both prediction accuracy and uncertainty quantification.

Zheng Wang, Wei Xing, Robert Kirby et al.

The key task of physical simulation is to solve partial differential equations (PDEs) on discretized domains, which is known to be costly. In particular, high-fidelity solutions are much more expensive than low-fidelity ones. To reduce the cost, we consider novel Gaussian process (GP) models that leverage simulation examples of different fidelities to predict high-dimensional PDE solution outputs. Existing GP methods are either not scalable to high-dimensional outputs or lack effective strategies to integrate multi-fidelity examples. To address these issues, we propose Multi-Fidelity High-Order Gaussian Process (MFHoGP) that can capture complex correlations both between the outputs and between the fidelities to enhance solution estimation, and scale to large numbers of outputs. Based on a novel nonlinear coregionalization model, MFHoGP propagates bases throughout fidelities to fuse information, and places a deep matrix GP prior over the basis weights to capture the (nonlinear) relationships across the fidelities. To improve inference efficiency and quality, we use bases decomposition to largely reduce the model parameters, and layer-wise matrix Gaussian posteriors to capture the posterior dependency and to simplify the computation. Our stochastic variational learning algorithm successfully handles millions of outputs without extra sparse approximations. We show the advantages of our method in several typical applications.

Shibo Li, Wei Xing, Mike Kirby et al.

Gaussian process regression networks (GPRN) are powerful Bayesian models for multi-output regression, but their inference is intractable. To address this issue, existing methods use a fully factorized structure (or a mixture of such structures) over all the outputs and latent functions for posterior approximation, which, however, can miss the strong posterior dependencies among the latent variables and hurt the inference quality. In addition, the updates of the variational parameters are inefficient and can be prohibitively expensive for a large number of outputs. To overcome these limitations, we propose a scalable variational inference algorithm for GPRN, which not only captures the abundant posterior dependencies but also is much more efficient for massive outputs. We tensorize the output space and introduce tensor/matrix-normal variational posteriors to capture the posterior correlations and to reduce the parameters. We jointly optimize all the parameters and exploit the inherent Kronecker product structure in the variational model evidence lower bound to accelerate the computation. We demonstrate the advantages of our method in several real-world applications.