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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…

Materials Science · Physics 2026-05-11 Kammampati Sai Kumar , Albert Linda , Shubham Kumar Maurya , Somnath Bhowmick

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

Materials Science · Physics 2025-10-16 Feng Chen , Shu Li , Xin Chen , Dennis Wong , Biplab Sanyal , Duo Wang

We present OctNet, a representation for deep learning with sparse 3D data. In contrast to existing models, our representation enables 3D convolutional networks which are both deep and high resolution. Towards this goal, we exploit the…

Computer Vision and Pattern Recognition · Computer Science 2017-04-11 Gernot Riegler , Ali Osman Ulusoy , Andreas Geiger

Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically…

Machine Learning · Computer Science 2021-06-17 Meng Liu , Cong Fu , Xuan Zhang , Limei Wang , Yaochen Xie , Hao Yuan , Youzhi Luo , Zhao Xu , Shenglong Xu , Shuiwang Ji

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

Materials Science · Physics 2020-05-06 Conrad W. Rosenbrock , Eric R. Homer , Gábor Csányi , Gus L. W. Hart

Recent research on learnable neural representations has been widely adopted in the field of 3D scene reconstruction and neural rendering applications. However, traditional feature grid representations often suffer from substantial memory…

Graphics · Computer Science 2026-04-30 Rui Su , Honghao Dong , Haojie Jin , Yisong Chen , Guoping Wang , Sheng Li

Neural implicit representations are widely used for 3D shape modeling due to their smoothness and compactness, but traditional MLP-based methods struggle with sharp features, such as edges and corners in CAD models, and require long…

Graphics · Computer Science 2025-03-18 Guying Lin , Lei Yang , Congyi Zhang , Hao Pan , Yuhan Ping , Guodong Wei , Taku Komura , John Keyser , Wenping Wang

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

Chemical Physics · Physics 2022-03-18 Yeji Kim , Yoonho Jeong , Jihoo Kim , Eok Kyun Lee , Won June Kim , Insung S. Choi

Learning-based simulators show great potential for simulating particle dynamics when 3D groundtruth is available, but per-particle correspondences are not always accessible. The development of neural rendering presents a new solution to…

Computer Vision and Pattern Recognition · Computer Science 2024-10-14 Jiaxu Wang , Jingkai Sun , Junhao He , Ziyi Zhang , Qiang Zhang , Mingyuan Sun , Renjing Xu

A key goal of computer vision is to recover the underlying 3D structure from 2D observations of the world. In this paper we learn strong deep generative models of 3D structures, and recover these structures from 3D and 2D images via…

Computer Vision and Pattern Recognition · Computer Science 2018-06-20 Danilo Jimenez Rezende , S. M. Ali Eslami , Shakir Mohamed , Peter Battaglia , Max Jaderberg , Nicolas Heess

The field of self-supervised 3D representation learning has emerged as a promising solution to alleviate the challenge presented by the scarcity of extensive, well-annotated datasets. However, it continues to be hindered by the lack of…

Computer Vision and Pattern Recognition · Computer Science 2024-06-18 Yunsong Wang , Na Zhao , Gim Hee Lee

We introduce DeepCell, a novel circuit representation learning framework that effectively integrates multiview information from both And-Inverter Graphs (AIGs) and Post-Mapping (PM) netlists. At its core, DeepCell employs a self-supervised…

Machine Learning · Computer Science 2025-07-09 Zhengyuan Shi , Chengyu Ma , Ziyang Zheng , Lingfeng Zhou , Hongyang Pan , Wentao Jiang , Fan Yang , Xiaoyan Yang , Zhufei Chu , Qiang Xu

With the recent advances in hardware and rendering techniques, 3D models have emerged everywhere in our life. Yet creating 3D shapes is arduous and requires significant professional knowledge. Meanwhile, Deep learning has enabled…

Computer Vision and Pattern Recognition · Computer Science 2023-03-07 Zhiqin Chen

Neural representations of 3D data have been widely adopted across various applications, particularly in recent work leveraging coordinate-based networks to model scalar or vector fields. However, these approaches face inherent challenges,…

Computer Vision and Pattern Recognition · Computer Science 2026-02-24 Biao Zhang , Jing Ren , Peter Wonka

With the rapid advancement of technology, 3D data acquisition and utilization have become increasingly prevalent across various fields, including computer vision, robotics, and geospatial analysis. 3D data, captured through methods such as…

Computer Vision and Pattern Recognition · Computer Science 2025-12-09 Siming Yan

Robust local feature representations are essential for spatial intelligence tasks such as robot navigation and augmented reality. Establishing reliable correspondences requires descriptors that provide both high discriminative power and…

Computer Vision and Pattern Recognition · Computer Science 2026-01-15 Haodi Yao , Fenghua He , Ning Hao , Yao Su

While deep learning methods have achieved impressive success in many vision benchmarks, it remains difficult to understand and explain the representations and decisions of these models. Though vision models are typically trained on 2D…

Computer Vision and Pattern Recognition · Computer Science 2026-02-24 Benjamin Beilharz , Thomas S. A. Wallis

Researchers have now achieved great success on dealing with 2D images using deep learning. In recent years, 3D computer vision and Geometry Deep Learning gain more and more attention. Many advanced techniques for 3D shapes have been…

Graphics · Computer Science 2020-04-16 Yun-Peng Xiao , Yu-Kun Lai , Fang-Lue Zhang , Chunpeng Li , Lin Gao

Point cloud is point sets defined in 3D metric space. Point cloud has become one of the most significant data format for 3D representation. Its gaining increased popularity as a result of increased availability of acquisition devices, such…

Computer Vision and Pattern Recognition · Computer Science 2020-01-20 Saifullahi Aminu Bello , Shangshu Yu , Cheng Wang

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…

Materials Science · Physics 2026-01-19 R. J. Morelock , S. Bagchi , E. L. Briggs , W. Lu , J. Bernholc , P. Ganesh
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