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The increasing penetration of renewable energy sources introduces significant variability and uncertainty in modern power systems, making accurate state prediction critical for reliable grid operation. Conventional forecasting methods often…

We propose an interpretable graph neural network framework to denoise single or multiple noisy graph signals. The proposed graph unrolling networks expand algorithm unrolling to the graph domain and provide an interpretation of the…

Machine learning is a popular tool that is being applied to many domains, from computer vision to natural language processing. It is not long ago that its use was extended to physics, but its capabilities remain to be accurately contoured.…

We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a first step, we benchmark OptB88vdW generalized gradient…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for…

As proteins with similar structures often have similar functions, analysis of protein structures can help predict protein functions and is thus important. We consider the problem of protein structure classification, which computationally…

In this work, we present Multimodal Equivariant Inverse Design Network (MEIDNet), a framework that jointly learns structural information and materials properties through contrastive learning, while encoding structures via an equivariant…

Collective excitations of charged particles under the influence of an electromagnetic field give rise to a rich variety of hybrid light-matter quasiparticles with unique properties. In metals, intraband collective response manifested by…

Time series forecasting is an extensively studied subject in statistics, economics, and computer science. Exploration of the correlation and causation among the variables in a multivariate time series shows promise in enhancing the…

In this report, we present a deep learning framework termed the Electron Correlation Potential Neural Network (eCPNN) that can learn succinct and compact potential functions. These functions can effectively describe the complex…

In real-world applications of noninvasive electroencephalography (EEG), specialized decoders often show limited generalizability across diverse tasks under subject-independent settings. One central challenge is that task-relevant EEG…

Graph neural network architectures are advantageous for predicting core-electron binding energies which depend on local bond environment effects, as the number of message passing layers defines the topological (bond) radius of the model's…

Accurate lesion segmentation is crucial for clinical diagnosis and treatment planning. However, lesions often resemble surrounding tissues and exhibit ill-defined boundaries, leading to unstable predictions in boundary/transition regions.…

Towards developing effective and efficient brain-computer interface (BCI) systems, precise decoding of brain activity measured by electroencephalogram (EEG), is highly demanded. Traditional works classify EEG signals without considering the…

Electrocardiogram (ECG) signals serve as a foundational data source for cardiac digital twins, yet their diagnostic utility is frequently compromised by noise and artifacts. To address this issue, we propose TF-TransUNet1D, a novel…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

We introduce a lightweight universal machine-learning interatomic potential (uMLIP), SevenNet-Nano, based on the graph neural network architecture SevenNet and enabled by a knowledge-distillation framework. The model inherits the broad…

The interlayer coupling of twisted bilayer graphene could markedly affect its electronic band structure. A current challenge required to overcome in experiment is how to precisely control the coupling and therefore tune the electronic…

Non-local self-similarity is well-known to be an effective prior for the image denoising problem. However, little work has been done to incorporate it in convolutional neural networks, which surpass non-local model-based methods despite…