相关论文: Vibrational properties of metastable polymorph str…

Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…

In this article we present a machine learning model to obtain fast and accurate estimates of the molecular Hessian matrix. In this model, based on a random forest, the second derivatives of the energy with respect to redundant internal…

In mechanical structures like airplanes, cars and houses, noise is generated and transmitted through vibrations. To take measures to reduce this noise, vibrations need to be simulated with expensive numerical computations. Deep learning…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

Porosity has been identified as the key indicator of the durability properties of concrete exposed to aggressive environments. This paper applies ensemble learning to predict porosity of high-performance concrete containing supplementary…

Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the entire periodic table. We present an invariant…

Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…

Stable states in complex systems correspond to local minima on the associated potential energy surface. Transitions between these local minima govern the dynamics of such systems. Precisely determining the transition pathways in complex and…

A growing number of wind turbines are equipped with vibration measurement systems to enable a close monitoring and early detection of developing fault conditions. The vibration measurements are analyzed to continuously assess the component…

Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…

Magnetohydrodynamic (MHD) turbulence plays a central role in many astrophysical processes in the interstellar medium (ISM), including star formation and cosmic-ray transport and acceleration. MHD turbulence can be decomposed into three…

Random Forests (RFs) are widely used Machine Learning models in low-power embedded devices, due to their hardware friendly operation and high accuracy on practically relevant tasks. The accuracy of a RF often increases with the number of…

We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…

A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

This paper proposes an end-to-end convolutional selective autoencoder approach for early detection of combustion instabilities using rapidly arriving flame image frames. The instabilities arising in combustion processes cause significant…

A novel multiphysics-decision tree learning algorithm is presented for (1) estimating transport properties in the variably saturated subsurface governed by explicitly coupled equations for water, heat, and solute transport; and (2)…

We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric…