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In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…

Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…

Density estimation is a fundamental task in statistics and machine learning applications. Kernel density estimation is a powerful tool for non-parametric density estimation in low dimensions; however, its performance is poor in higher…

We develop ProxelGen, a protein structure generative model that operates on 3D densities as opposed to the prevailing 3D point cloud representations. Representing proteins as voxelized densities, or proxels, enables new tasks and…

Homogenization is a technique commonly used in multiscale computational science and engineering for predicting collective response of heterogeneous materials and extracting effective mechanical properties. In this paper, a three-dimensional…

Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…

Segmentation of 3D micro-Computed Tomographic uCT) images of rock samples is essential for further Digital Rock Physics (DRP) analysis, however, conventional methods such as thresholding, watershed segmentation, and converging active…

During the past decade, with the significant progress of computational power as well as ever-rising data availability, deep learning techniques became increasingly popular due to their excellent performance on computer vision problems. The…

We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…

Deep learning shows high potential for many medical image analysis tasks. Neural networks can work with full-size data without extensive preprocessing and feature generation and, thus, information loss. Recent work has shown that the…

During the last years, many advances have been made in tasks like3D model retrieval, 3D model classification, and 3D model segmentation.The typical 3D representations such as point clouds, voxels, and poly-gon meshes are mostly suitable for…

Binding energy is a fundamental thermodynamic property that governs molecular interactions, playing a crucial role in fields such as healthcare and the natural sciences. It is particularly relevant in drug development, vaccine design, and…

3D Convolutional Neural Networks (3D-CNN) have been used for object recognition based on the voxelized shape of an object. However, interpreting the decision making process of these 3D-CNNs is still an infeasible task. In this paper, we…

3D convolutional neural networks (3D-CNN) have been used for object recognition based on the voxelized shape of an object. In this paper, we present a 3D-CNN based method to learn distinct local geometric features of interest within an…

Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…

Effective thermal conductivity is an important property of composites for different thermal management applications. Although physics-based methods, such as effective medium theory and solving partial differential equation, dominate the…

Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and…

Machine-learning models based on a point-cloud representation of a physical object are ubiquitous in scientific applications and particularly well-suited to the atomic-scale description of molecules and materials. Among the many different…