Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force fields. They are widely used in computational materials simulations. However, the development and application of MLFFs for lithium-ion battery cathode materials remain relatively limited. This is primarily due to the complex electronic structure characteristics of cathode materials and the resulting scarcity of high-quality computational datasets available for force field training. In this work, we develop a multi-fidelity machine learning force field framework to enhance the data efficiency of computational results, which can simultaneously utilize both low-fidelity non-magnetic and high-fidelity magnetic computational datasets of cathode materials for training. Tests conducted on the lithium manganese iron phosphate (LMFP) cathode material system demonstrate the effectiveness of this multi-fidelity approach. This work helps to achieve high-accuracy MLFF training for cathode materials at a lower training dataset cost, and offers new perspectives for applying MLFFs to computational simulations of cathode materials.

Parameter tuning for vehicle controllers remains a costly and time-intensive challenge in automotive development. Traditional approaches rely on extensive real-world testing, making the process inefficient. We propose a multi-fidelity Bayesian optimization approach that efficiently learns optimal controller parameters by leveraging both low-fidelity simulation data and a very limited number of real-world experiments. Our approach significantly reduces the need for manual tuning and expensive field testing while maintaining the standard two-stage development workflow used in industry. The core contribution is the integration of an auto-regressive multi-fidelity Gaussian process model into Bayesian optimization, enabling knowledge transfer between different fidelity levels without requiring additional low-fidelity evaluations during real-world testing. We validate our approach through both simulation studies and realworld experiments. The results demonstrate that our method achieves high-quality controller performance with only very few real-world experiments, highlighting its potential as a practical and scalable solution for intelligent vehicle control tuning in industrial applications.

In recent years, scientific machine learning (SciML) has emerged as a paradigm for modeling physical systems [1, 2, 3]. Typically using the theory of multilayer perceptrons (MLPs), SciML has shown great success in modeling a wide range of applications, however, data-informed training struggles when high-quality data is not available. Kolmogorov-Arnold networks (KANs) have recently been developed as an alternative to MLPs [4, 5]. KANs use the Kolmogorov-Arnold Theorem as inspiration and can offer advantages over MLPs in some cases, such as for discovering interpretable models. However, KANs have been shown to struggle to reach the accuracy of MLPs, particularly without modifications [6, 7, 8, 9]. In the short time since the publication of [4], many variations of KANs have been developed, including physics-informed KANs (PIKANs)[9], KAN-informed neural networks (KINNs)[10], temporal KANs [11], wavelet KANs [12], graph KANs [13, 14, 15], Chebyshev KANs (cKANs) [16], convolutional KANs [17], ReLU-KANs [18], Higher-order-ReLU-KANs (HRKANs) [19], fractional KANs [20], finite basis KANs [21], deep operator KANs [22], and others.

We present a novel probabilistic approach for generating multi-fidelity data while accounting for errors inherent in both low- and high-fidelity data. In this approach a graph Laplacian constructed from the low-fidelity data is used to define a multivariate Gaussian prior density for the coordinates of the true data points. In addition, few high-fidelity data points are used to construct a conjugate likelihood term. Thereafter, Bayes rule is applied to derive an explicit expression for the posterior density which is also multivariate Gaussian. The maximum \textit{a posteriori} (MAP) estimate of this density is selected to be the optimal multi-fidelity estimate. It is shown that the MAP estimate and the covariance of the posterior density can be determined through the solution of linear systems of equations. Thereafter, two methods, one based on spectral truncation and another based on a low-rank approximation, are developed to solve these equations efficiently. The multi-fidelity approach is tested on a variety of problems in solid and fluid mechanics with data that represents vectors of quantities of interest and discretized spatial fields in one and two dimensions. The results demonstrate that by utilizing a small fraction of high-fidelity data, the multi-fidelity approach can significantly improve the accuracy of a large collection of low-fidelity data points.

Multi-fidelity Bayesian optimization (MFBO) leverages experimental and/or computational data of varying quality and resource cost to optimize towards desired maxima cost-effectively. This approach is particularly attractive for chemical discovery due to MFBO's ability to integrate diverse data sources. Here, we investigate the application of MFBO to accelerate the identification of promising molecules or materials. We specifically analyze the conditions under which lower-fidelity data can enhance performance compared to single-fidelity problem formulations. We address two key challenges: selecting the optimal acquisition function, understanding the impact of cost, and data fidelity correlation. We then discuss how to assess the effectiveness of MFBO for chemical discovery.

Aligning beamlines at synchrotron light sources is a high-dimensional, expensive-to-sample optimization problem, as beams are focused using a series of dynamic optical components. Bayesian Optimization is an efficient machine learning approach to finding global optima of beam quality, but the model can easily be impaired by faulty data points caused by the beam going off the edge of the sensor or by background noise. This study, conducted at the National Synchrotron Light Source II (NSLS-II) facility at Brookhaven National Laboratory (BNL), is an investigation of methods to identify untrustworthy readings of beam quality and discourage the optimization model from seeking out points likely to yield low-fidelity beams. The approaches explored include dynamic pruning using loss analysis of size and position models and a lengthscale-based genetic algorithm to determine which points to include in the model for optimal fit. Each method successfully classified high and low fidelity points. This research advances BNL's mission to tackle our nation's energy challenges by providing scientists at all beamlines with access to higher quality beams, and faster convergence to these optima for their experiments.

Physics-constrained neural networks are commonly employed to enhance prediction robustness compared to purely data-driven models, achieved through the inclusion of physical constraint losses during the model training process. However, one of the major challenges of physics-constrained neural networks consists of the training complexity especially for high-dimensional systems. In fact, conventional physics-constrained models rely on singular-fidelity data necessitating the assessment of physical constraints within high-dimensional fields, which introduces computational difficulties. Furthermore, due to the fixed input size of the neural networks, employing multi-fidelity training data can also be cumbersome. In this paper, we propose the Multi-Scale Physics-Constrained Neural Network (MSPCNN), which offers a novel methodology for incorporating data with different levels of fidelity into a unified latent space through a customised multi-fidelity autoencoder. Additionally, multiple decoders are concurrently trained to map latent representations of inputs into various fidelity physical spaces. As a result, during the training of predictive models, physical constraints can be evaluated within low-fidelity spaces, yielding a trade-off between training efficiency and accuracy. In addition, unlike conventional methods, MSPCNN also manages to employ multi-fidelity data to train the predictive model. We assess the performance of MSPCNN in two fluid dynamics problems, namely a two-dimensional Burgers' system and a shallow water system. Numerical results clearly demonstrate the enhancement of prediction accuracy and noise robustness when introducing physical constraints in low-fidelity fields. On the other hand, as expected, the training complexity can be significantly reduced by computing physical constraint loss in the low-fidelity field rather than the high-fidelity one.

In general, low-fidelity data is easier to obtain in greater quantities, but it may be too inaccurate or not dense enough to accurately train a machine learning model. High-fidelity data is costly to obtain, so there may not be sufficient data to use in training, however, it is more accurate. A small amount of high fidelity data, such as from measurements, combined with low fidelity data, can improve predictions when used together; this has motivated geophysicists to develop cokriging [1], which is based on Gaussian process regression at two different fidelity levels by exploiting correlations-albeit only linear ones - between different levels. An example of cokriging for obtaining the sea surface temperature (as well as the associated uncertainty) is presented in [2], where satellite images are used as low-fidelity data whereas in situ measurements are used as high-fidelity data. To exploit nonlinear correlations at different levels of fidelity, a probabilistic framework based on Gaussian process regression and nonlinear autoregressive scheme was proposed in [3] that can learn complex nonlinear and space-dependent cross-correlations between multifidelity models. However, the limitation of this work is the high computational cost for big data sets, and to this end, the subsequent work in [4] was based on neural networks and provided the first method of multifidelity training of deep neural networks.

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.

Low-fidelity data is typically inexpensive to generate but inaccurate. On the other hand, high-fidelity data is accurate but expensive to obtain. Multi-fidelity methods use a small set of high-fidelity data to enhance the accuracy of a large set of low-fidelity data. In the approach described in this paper, this is accomplished by constructing a graph Laplacian using the low-fidelity data and computing its low-lying spectrum. This spectrum is then used to cluster the data and identify points that are closest to the centroids of the clusters. High-fidelity data is then acquired for these key points. Thereafter, a transformation that maps every low-fidelity data point to its bi-fidelity counterpart is determined by minimizing the discrepancy between the bi- and high-fidelity data at the key points, and to preserve the underlying structure of the low-fidelity data distribution. The latter objective is achieved by relying, once again, on the spectral properties of the graph Laplacian. This method is applied to a problem in solid mechanics and another in aerodynamics. In both cases, this methods uses a small fraction of high-fidelity data to significantly improve the accuracy of a large set of low-fidelity data.