Related papers: Accelerating molecular vibrational spectra simulat…

Accumulation of molecular data obtained from quantum mechanics (QM) theories such as density functional theory (DFTQM) make it possible for machine learning (ML) to accelerate the discovery of new molecules, drugs, and materials. Models…

As an ensemble average result, vibrational spectrum simulation can be time-consuming with high accuracy methods. We present a machine learning approach based on the range-corrected deep potential (DPRc) model to improve computing…

Parameterizable machine learning (ML) accelerators are the product of recent breakthroughs in ML. To fully enable their design space exploration (DSE), we propose a physical-design-driven, learning-based prediction framework for…

The molecular electrostatic potential (MEP) is a key quantity for describing and predicting intermolecular and ion-molecule interactions. Here, we assess the ability of machine-learning (ML) models to infer the MEP, based on the equivariant…

Accurate MR signal simulation, including microvascular structures and water diffusion, is crucial for MRI techniques like fMRI BOLD modeling and MR vascular Fingerprinting (MRF), which use susceptibility effects on MR signals for tissue…

Deep neural networks (DNN) have achieved remarkable success in various fields, including computer vision and natural language processing. However, training an effective DNN model still poses challenges. This paper aims to propose a method…

Channel decoding, channel detection, channel assessment, and resource management for wireless multiple-input multiple-output (MIMO) systems are all examples of problems where machine learning (ML) can be successfully applied. In this paper,…

Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…

There are several numerical models that describe real phenomena being used to solve complex problems. For example, an accurate numerical breast model can provide assistance to surgeons with visual information of the breast as a result of a…

In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance…

Deep neural networks (DNNs) have found applications in diverse signal processing (SP) problems. Most efforts either directly adopt the DNN as a black-box approach to perform certain SP tasks without taking into account of any known…

Development of machine learned interatomic potentials (MLIP) is critical for performing reliable simulations of materials at length and time scales that are comparable to those in the laboratory. We present here a MLIP suitable for…

This paper proposes a machine learning-assisted channel estimation approach for massive MIMO systems, leveraging DNNs to outperform traditional LS and MMSE methods. In 5G and beyond, accurate channel estimation mitigates pilot contamination…

Neural network potentials (NNPs) offer a fast and accurate alternative to ab-initio methods for molecular dynamics (MD) simulations but are hindered by the high cost of training data from high-fidelity Quantum Mechanics (QM) methods. Our…

The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…

We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2021)] and their implementation in the open-source package…

Diffractive deep neural network (DNNet) is a novel machine learning framework on the modulation of optical transmission. Diffractive network would get predictions at the speed of light. It's pure passive architecture, no additional power…

Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce.…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…