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The field of scientific machine learning, which originally utilized multilayer perceptrons (MLPs), is increasingly adopting Kolmogorov-Arnold Networks (KANs) for data encoding. This shift is driven by the limitations of MLPs, including poor…

Semantic segmentation tasks can be well modeled by Markov Random Field (MRF). This paper addresses semantic segmentation by incorporating high-order relations and mixture of label contexts into MRF. Unlike previous works that optimized MRFs…

The significance of multi-scale features has been gradually recognized by the edge detection community. However, the fusion of multi-scale features increases the complexity of the model, which is not friendly to practical application. In…

We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…

The application of machine learning methodologies for predicting properties within materials science has garnered significant attention. Among recent advancements, Kolmogorov-Arnold Networks (KANs) have emerged as a promising alternative to…

We demonstrate neural-network runtime prediction for complex, many-parameter, massively parallel, heterogeneous-physics simulations running on cloud-based MPI clusters. Because individual simulations are so expensive, it is crucial to train…

In this work, we propose using the mixture density network (MDN) to estimate cosmological parameters. We test the MDN method by constraining parameters of the $\Lambda$CDM and $w$CDM models using Type Ia supernovae and the power spectra of…

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…

We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…

Millimeter Wave (mmWave) communications with full-duplex (FD) have the potential of increasing the spectral efficiency, relative to those with half-duplex. However, the residual self-interference (SI) from FD and high pathloss inherent to…

The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…

Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…

Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…

Complex-valued neural networks (CVNNs) have been shown to be powerful nonlinear approximators when the input data can be properly modeled in the complex domain. One of the major challenges in scaling up CVNNs in practice is the design of…

Multi-pulse magnetic resonance imaging (MRI) is widely utilized for clinical practice such as Alzheimer's disease diagnosis. To train a robust model for multi-pulse MRI classification, it requires large and diverse data from various medical…

Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…

Deep kernel learning aims at designing nonlinear combinations of multiple standard elementary kernels by training deep networks. This scheme has proven to be effective, but intractable when handling large-scale datasets especially when the…

We introduce kernel density machines (KDM), an agnostic kernel-based framework for learning the Radon-Nikodym derivative (density) between probability measures under minimal assumptions. KDM applies to general measurable spaces and avoids…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

Conventional Convolutional Neural Networks (CNNs) in the real domain have been widely used for audio classification. However, their convolution operations process multi-channel inputs independently, limiting the ability to capture…