相关论文: Beyond Atoms: Evaluating Electron Density Represen…

In the present work, 3D convolutional neural networks (CNNs) are trained to link random heterogeneous, two-phase materials of arbitrary phase fractions to their elastic macroscale stiffness thus replacing explicit homogenization…

For crowded scenes, the accuracy of object-based computer vision methods declines when the images are low-resolution and objects have severe occlusions. Taking counting methods for example, almost all the recent state-of-the-art counting…

Convolutional Neural Networks (CNNs) excel at extracting local features hierarchically, but their performance in capturing complex correlations hinges heavily on deep architectures, which are usually computationally demanding and difficult…

Recent advances in bioimaging have provided scientists a superior high spatial-temporal resolution to observe dynamics of living cells as 3D volumetric videos. Unfortunately, the 3D biomedical video analysis is lagging, impeded by resource…

Learning acoustic models directly from the raw waveform data with minimal processing is challenging. Current waveform-based models have generally used very few (~2) convolutional layers, which might be insufficient for building high-level…

Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…

Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic…

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain the proper balance between the black-box nature of ML…

Quantitative structure-activity relationship (QSAR) modelling is widely employed in materials science to predict properties of interest and extract useful descriptors for measured properties. In thermal barrier coatings (TBC), QSAR can…

Convolutional Neural Networks have played a significant role in various medical imaging tasks like classification and segmentation. They provide state-of-the-art performance compared to classical image processing algorithms. However, the…

The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…

Recent advancements in neutron and X-ray sources, instrumentation and data collection modes have significantly increased the experimental data size (which could easily contain 10$^{8}$ -- 10$^{10}$ data points), so that conventional…

In recent years, several successful applications of the Artificial Neural Networks (ANNs) have emerged in nuclear physics and high-energy physics, as well as in biology, chemistry, meteorology, and other fields of science. A major goal of…

Graph learning is currently dominated by graph kernels, which, while powerful, suffer some significant limitations. Convolutional Neural Networks (CNNs) offer a very appealing alternative, but processing graphs with CNNs is not trivial. To…

Recent advances in applying Graph Neural Networks (GNNs) to molecular science have showcased the power of learning three-dimensional (3D) structure representations with GNNs. However, most existing GNNs suffer from the limitations of…

We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…

Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable…

Existing convolutional learning methods for 3D point cloud data are divided into two paradigms: point-based methods that preserve geometric precision but often face performance challenges, and voxel-based methods that achieve high…

We propose a convolutional neural network (CNN) architecture for facial expression recognition. The proposed architecture is independent of any hand-crafted feature extraction and performs better than the earlier proposed convolutional…