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Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…

Understanding the inner workings of deep neural networks (DNNs) is essential to provide trustworthy artificial intelligence techniques for practical applications. Existing studies typically involve linking semantic concepts to units or…

Graph Neural Networks (GNNs) have emerged as potent tools for predicting outcomes in graph-structured data. Despite their efficacy, a significant drawback of GNNs lies in their limited ability to provide robust uncertainty estimates, posing…

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 self-consistent field (SCF) generation of the three-dimensional (3D) electron density distribution ($\rho$) represents a fundamental aspect of density functional theory (DFT) and related first-principles calculations, and how one can…

Graph-based Neural Networks (GNNs) are recent models created for learning representations of nodes (and graphs), which have achieved promising results when detecting patterns that occur in large-scale data relating different entities. Among…

Forecasting power consumptions of integrated electrical, heat or gas network systems is essential in order to operate more efficiently the whole energy network. Multi-energy systems are increasingly seen as a key component of future energy…

Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…

New superheavy nuclei are often identified through their characteristic $\alpha$-decay energies, which requires accurate calculations of $Q_{\alpha}$ values. While many $Q_{\alpha}$ predictions are available, little is known about their…

In this paper, we investigate the decentralized statistical inference problem, where a network of agents cooperatively recover a (structured) vector from private noisy samples without centralized coordination. Existing optimization-based…

Graph Neural Networks (GNNs) are widely applied for graph anomaly detection. As one of the key components for GNN design is to select a tailored spectral filter, we take the first step towards analyzing anomalies via the lens of the graph…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous…

Deep neural networks (DNNs) have achieved great success in the area of computer vision. The disparity estimation problem tends to be addressed by DNNs which achieve much better prediction accuracy than traditional hand-crafted feature-based…

We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect…

The effectiveness of deep neural networks (DNN) in vision, speech, and language processing has prompted a tremendous demand for energy-efficient high-performance DNN inference systems. Due to the increasing memory intensity of most DNN…

Adsorption energy is a reactivity descriptor that must be accurately predicted for effective machine learning (ML) application in catalyst screening. This process involves determining the lowest energy across various adsorption…

The ability to accurately predict deep neural network (DNN) inference performance metrics, such as latency, power, and memory footprint, for an arbitrary DNN on a target hardware platform is essential to the design of DNN based models. This…

Density Functional Theory (DFT) stands as a widely used and efficient approach for addressing the many-electron Schr\"odinger equation across various domains such as physics, chemistry, and biology. However, a core challenge that persists…