Related papers: Graph Neural Network for Unified Electronic and In…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Graph neural networks (GNNs) excel in graph representation learning by integrating graph structure and node features. Existing GNNs, unfortunately, fail to account for the uncertainty of class probabilities that vary with the depth of the…

Deep neural networks have enabled researchers to create powerful generalized frameworks, such as transformers, that can be used to solve well-studied problems in various application domains, such as text and image. However, such generalized…

Two-dimensional multi-layer materials with an induced moir\'e pattern, either due to strain or relative twist between layers, provide a versatile platform for exploring strongly correlated and topological electronic phenomena. While these…

Soft biological tissues often have complex mechanical properties due to variation in structural components. In this paper, we develop a novel UNet-based neural network model for inversion in elasticity (El-UNet) to infer the spatial…

Fully automatic cardiac segmentation can be a fast and reproducible method to extract clinical measurements from an echocardiography examination. The U-Net architecture is the current state-of-the-art deep learning architecture for medical…

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…

Metasurfaces have provided a novel and promising platform for the realization of compact and large-scale optical devices. The conventional metasurface design approach assumes periodic boundary conditions for each element, which is…

Tabular data in knowledge-rich domains often carries a latent prior in the form of Boolean implication relationships (BIRs) between pairs of features. We mine such relationships with a sparse-exception binomial test. The mined implications…

Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial…

Graph neural networks (GNNs) are designed to extract latent patterns from graph-structured data, making them particularly well suited for crystal representation learning. Here, we propose a GNN model tailored for estimating electronic…

Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its monolayers. As a remarkable feature, both the electronic flat bands and the corresponding…

In dual-energy computed tomography (DECT), the X-ray tube energy pair often changes depending on the target organ or patient obesity. In practice, it makes difficult to apply deep learning (DL) based algorithms for image reconstruction…

Graph representation learning (GRL) methods, such as graph neural networks and graph transformer models, have been successfully used to analyze graph-structured data, mainly focusing on node classification and link prediction tasks.…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility…

Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\theta$,…

Motivated by the observation of polarization superlattices in twisted multilayers of hexagonal boron nitride ($h$-BN), we address the possibility of using these heterostructures for tailoring the properties of multilayer graphene by means…

In the recent years, the domain of fast flow field prediction has been vastly dominated by pixel-based convolutional neural networks. Yet, the recent advent of graph convolutional neural networks (GCNNs) have attracted a considerable…

Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical harmonics (SH) and tensor products (TP), these equivariant…