相关论文: Comparing classical and machine learning force fie…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones. Much of the progress in recent years was driven by exploiting prior knowledge about physical…

We present a $\Delta$-machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned force field (MLFF) scheme based on the kernel method to…

A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent…

Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

The increasing CO2 level is a critical concern and suitable materials are needed to capture such gases from the environment. While experimental and conventional computational methods are useful in finding such materials, they are usually…

Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…

We introduce Dynamic Mobile-Former(DMF), maximizes the capabilities of dynamic convolution by harmonizing it with efficient operators.Our Dynamic MobileFormer effectively utilizes the advantages of Dynamic MobileNet (MobileNet equipped with…

This paper discusses the application of Dynamic Mode Decomposition (DMD) to the extraction of modal properties of linear mechanical systems, i.e., experimental modal analysis (EMA). First, theoretical background of the DMD is briefly…

Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…

Over the past decade, climate change has become an increasing problem with one of the major contributing factors being carbon dioxide (CO2) emissions; almost 51% of total US carbon emissions are from factories. Current materials used in CO2…

Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…

The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces. While their capability for modeling phonon properties is…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while being able to incorporate long-range electrostatic…

A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…

Recently, deep-learning-based approaches have been widely studied for deformable image registration task. However, most efforts directly map the composite image representation to spatial transformation through the convolutional neural…

Convolutional networks are not aware of an object's geometric variations, which leads to inefficient utilization of model and data capacity. To overcome this issue, recent works on deformation modeling seek to spatially reconfigure the data…

Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…