相关论文: 3D Deep Learning with voxelized atomic configurati…

Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. We present a deep 3D…

Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps -- the direct output of X-ray crystallography and cryo-electron…

When working with three-dimensional data, choice of representation is key. We explore voxel-based models, and present evidence for the viability of voxellated representations in applications including shape modeling and object…

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…

We show dense voxel embeddings learned via deep metric learning can be employed to produce a highly accurate segmentation of neurons from 3D electron microscopy images. A "metric graph" on a set of edges between voxels is constructed from…

3D point cloud interpretation is a challenging task due to the randomness and sparsity of the component points. Many of the recently proposed methods like PointNet and PointCNN have been focusing on learning shape descriptions from point…

Over the last few years deep learning methods have emerged as one of the most prominent approaches for video analysis. However, so far their most successful applications have been in the area of video classification and detection, i.e.,…

Cluster expansion approximates an on-lattice potential with polynomial regression. We show that using a convolutional neural network (CNN) instead leads to more accurate prediction due to the depth of the network. We construct our CNN…

Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level…

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 learning has demonstrated superb efficacy in processing imaging data, yet its suitability in solving challenging inverse problems in scientific imaging has not been fully explored. Of immense interest is the determination of local…

As vast databases of chemical identities become increasingly available, the challenge shifts to how we effectively explore and leverage these resources to study molecular properties. This paper presents an active learning approach for…

Accurate determination of three-dimensional (3D) atomic structures is crucial for understanding and controlling the properties of nanomaterials. Atomic electron tomography (AET) offers non-destructive atomic imaging with picometer-level…

At present, the vast majority of building blocks, techniques, and architectures for deep learning are based on real-valued operations and representations. However, recent work on recurrent neural networks and older fundamental theoretical…

The distribution of absorbed dose in radionuclide therapy with Lu$^{177}$ can be approximated by convolving an image of the time-integrated activity distribution with a dose voxel kernel representing different tissue types. This fast but…

Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…

3D object recognition accuracy can be improved by learning the multi-scale spatial features from 3D spatial geometric representations of objects such as point clouds, 3D models, surfaces, and RGB-D data. Current deep learning approaches…

Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Currently both graph and 3D voxel representation methods are based on the heterogeneous elements of the…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…