相关论文: SpinMultiNet: Neural Network Potential Incorporati…

Deep neural networks (DNNs) have been widely applied to solve real-world regression problems. However, selecting optimal network structures remains a significant challenge. This study addresses this issue by linking neuron selection in DNNs…

Machine-learned interatomic potentials (MLIPs), particularly graph neural network (GNN)-based models, offer a promising route to achieving near-density functional theory (DFT) accuracy at significantly reduced computational cost. However,…

Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs' ability of accurately approximating energy landscapes of…

Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable…

Machine learning interatomic potentials (MLIPs) can predict energy, force, and stress of materials and enable a wide range of downstream discovery tasks. A key design choice in MLIPs involves the trade-off between invariant and equivariant…

The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However,…

Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…

Deep neural networks (DNNs) are powerful machine learning models and have succeeded in various artificial intelligence tasks. Although various architectures and modules for the DNNs have been proposed, selecting and designing the…

Deep neural networks (DNNs) have shown to provide superb performance in many real life applications, but their large computation cost and storage requirement have prevented them from being deployed to many edge and internet-of-things (IoT)…

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…

Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…

To improve predictive models for STEM applications, supplemental physics-based features computed from input parameters are introduced into single and multiple layers of a deep neural network (DNN). While many studies focus on informing DNNs…

Dynamic nuclear polarisation (DNP) refers to a class of techniques used to increase the signal in nuclear magnetic resonance measurements by transferring spin polarisation from ensembles of highly polarised electrons to target nuclear…

Modern deep neural networks (DNNs) are extremely powerful; however, this comes at the price of increased depth and having more parameters per layer, making their training and inference more computationally challenging. In an attempt to…

The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…

Large-scale atomistic computer simulations of materials heavily rely on interatomic potentials predicting the potential energy and Newtonian forces on atoms. Traditional interatomic potentials are based on physical intuition but contain few…

Dynamical models estimate and predict the temporal evolution of physical systems. State Space Models (SSMs) in particular represent the system dynamics with many desirable properties, such as being able to model uncertainty in both the…

We propose that in order to harness our understanding of neuroscience toward machine learning, we must first have powerful tools for training brain-like models of learning. Although substantial progress has been made toward understanding…