相关论文: Transferable Deep Learning Potential Reveals Inter…

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 learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian…

Accurate forecasting of recovery rates (RR) is central to credit risk management and regulatory capital determination. In many loan portfolios, however, RR modeling is constrained by data scarcity arising from infrequent default events.…

Motivated by the ever-improving performance of deep learning techniques, we design a mixed input convolutional neural network approach to predict transport properties in deformed nanoscale materials using a height map of deformations (from…

The mitigation of material defects from additive manufacturing (AM) processes is critical to reliability in their fabricated parts and is enabled by modeling the complex relations between available build monitoring signals and final…

Multi-dimensional direct numerical simulation (DNS) of the Schr\"odinger equation is needed for design and analysis of quantum nanostructures that offer numerous applications in biology, medicine, materials, electronic/photonic devices,…

We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…

Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at…

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…

Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…

Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P. H. A. Valen\c{c}a, and J. K. Whitmer, \textit{ACS Appl.…

The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…

Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…

There is a significant need for precise and reliable forecasting of the far-field noise emanating from shipping vessels. Conventional full-order models based on the Navier-Stokes equations are unsuitable, and sophisticated model reduction…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

We introduce a lightweight universal machine-learning interatomic potential (uMLIP), SevenNet-Nano, based on the graph neural network architecture SevenNet and enabled by a knowledge-distillation framework. The model inherits the broad…

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…

Water scarcity is a reality in our world, and scenarios predicted by leading scientists in this area indicate that it will worsen in the next decades. However, new technologies based in low-cost seawater desalination can prevent the worst…

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…

Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and…