相关论文: Accelerating High-Throughput Catalyst Screening by…

Optimal engine operation during a transient driving cycle is the key to achieving greater fuel economy, engine efficiency, and reduced emissions. In order to achieve continuously optimal engine operation, engine calibration methods use a…

Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-principles method used in the creation of the respective…

Accurate prediction and optimization of protein-protein binding affinity is crucial for therapeutic antibody development. Although machine learning-based prediction methods $\Delta\Delta G$ are suitable for large-scale mutant screening,…

In TDD massive MIMO systems, channel estimation under sparse frequency-hopping pilots is challenging: each snapshot captures only one narrow pilot block that hops across frequency, with tens of milliseconds between adjacent snapshots.…

We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…

The pressure Poisson equation, central to the fractional step method in incompressible flow simulations, incurs high computational costs due to the iterative solution of large-scale linear systems. To address this challenge, we introduce…

Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…

Machine learning (ML) techniques have been demonstrated to improve the accuracy and efficiency of anomaly detection (AD) when compared to conventional methods. This has led to the adoption of ML for data quality monitoring (DQM) use cases…

The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorporate the geometric configuration of all atoms. However, in practice not all this information may be…

Photocatalytic water splitting has emerged as a sustainable pathway for hydrogen production, leveraging sunlight to drive chemical reactions. This review explores the integration of density functional theory (DFT) with machine learning (ML)…

Designing protein sequences with optimal energetic stability is a key challenge in protein inverse folding, as current deep learning methods are primarily trained by maximizing sequence recovery rates, often neglecting the energy of the…

There can be numerous electronic components on a given PCB, making the task of visual inspection to detect defects very time-consuming and prone to error, especially at scale. There has thus been significant interest in automatic PCB…

Deep neural networks based on unrolled iterative algorithms have achieved remarkable success in sparse reconstruction applications, such as synthetic aperture radar (SAR) tomographic inversion (TomoSAR). However, the currently available…

We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

Many studies have been conducted to improve the efficiency of Transformer from quadric to linear. Among them, the low-rank-based methods aim to learn the projection matrices to compress the sequence length. However, the projection matrices…

This study assesses the efficiency of several popular machine learning approaches in the prediction of molecular binding affinity: CatBoost, Graph Attention Neural Network, and Bidirectional Encoder Representations from Transformers. The…

Unraveling the dynamical motions of biomolecules is essential for bridging their structure and function, yet it remains a major computational challenge. Molecular dynamics (MD) simulation provides a detailed depiction of biomolecular…