相关论文: Learning Full Configuration Interaction Electron C…

We are interested to explore the limit in using deep learning (DL) to study the electromagnetic response for complex and random metasurfaces, without any specific applications in mind. For simplicity, we focus on a simple pure reflection…

We demonstrate that the machine learning of density functionals allows one to determine simultaneously the equilibrium chemical potential across simulation datasets of inhomogeneous classical fluids. Minimization of a loss function based on…

Molecular structure-property relationships are key to molecular engineering for materials and drug discovery. The rise of deep learning offers a new viable solution to elucidate the structure-property relationships directly from chemical…

Deep artificial neural networks are powerful tools with many possible applications in nanophotonics. Here, we demonstrate how a deep neural network can be used as a fast, general purpose predictor of the full near-field and far-field…

Learning representations of two views of data such that the resulting representations are highly linearly correlated is appealing in machine learning. In this paper, we present a canonical correlation guided learning framework, which allows…

Prediction of pair potential given a typical configuration of an interacting classical system is a difficult inverse problem. There exists no exact result that can predict the potential given the structural information. We demonstrate that…

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…

The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…

Deep neural networks (DNNs) used for brain-computer-interface (BCI) classification are commonly expected to learn general features when trained across a variety of contexts, such that these features could be fine-tuned to specific contexts.…

Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…

Spiking neural networks (SNNs) are receiving increased attention because they mimic synaptic connections in biological systems and produce spike trains, which can be approximated by binary values for computational efficiency. Recently, the…

Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecular fingerprints or graph representations, they critically…

We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…

Convolutional neural network (CNN) driven by image recognition has been shown to be able to explain cortical responses to static pictures at ventral-stream areas. Here, we further showed that such CNN could reliably predict and decode…

Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…

We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of recurrent neural networks are trained on data generated by…

As an important modeling paradigm in click-through rate (CTR) prediction, the Deep & Cross Network (DCN) and its derivative models have gained widespread recognition primarily due to their success in a trade-off between computational cost…

We investigate energy correlators in semi-inclusive electron-positron annihilation as precision probes of parton hadronization dynamics. Using soft-collinear effective theory, we analyze the correlation patterns between the examined hadron…

Fine-grained recognition is challenging due to its subtle local inter-class differences versus large intra-class variations such as poses. A key to address this problem is to localize discriminative parts to extract pose-invariant features.…

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years,…