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With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Biomolecules · Quantitative Biology 2020-10-14 Vitali Nesterov , Mario Wieser , Volker Roth

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Machine Learning · Computer Science 2019-12-05 John Bradshaw , Brooks Paige , Matt J. Kusner , Marwin H. S. Segler , José Miguel Hernández-Lobato

The advancement of generative radiance fields has pushed the boundary of 3D-aware image synthesis. Motivated by the observation that a 3D object should look realistic from multiple viewpoints, these methods introduce a multi-view constraint…

Computer Vision and Pattern Recognition · Computer Science 2021-12-10 Xingang Pan , Xudong Xu , Chen Change Loy , Christian Theobalt , Bo Dai

Structural representation is crucial for reconstructing and generating editable 3D shapes with part semantics. Recent 3D shape generation works employ complicated networks and structure definitions relying on hierarchical annotations and…

Computer Vision and Pattern Recognition · Computer Science 2024-10-16 Changfeng Ma , Pengxiao Guo , Shuangyu Yang , Yinuo Chen , Jie Guo , Chongjun Wang , Yanwen Guo , Wenping Wang

We present a variational autoencoder framework for learning and generating configurations of structured polymer globules from distance matrices. We used coarse-grained molecular dynamics to sample polyethylene structures, which we used as…

This study addresses the challenge of accurately forecasting geometric deviations in manufactured components using advanced 3D surface analysis. Despite progress in modern manufacturing, maintaining dimensional precision remains difficult,…

Computer Vision and Pattern Recognition · Computer Science 2025-08-12 Hamidreza Samadi , Md Manjurul Ahsan , Shivakumar Raman

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning…

Machine Learning · Computer Science 2017-11-22 Thomas Blaschke , Marcus Olivecrona , Ola Engkvist , Jürgen Bajorath , Hongming Chen

Despite the availability of large-scale 3D datasets and advancements in 3D generative models, the complexity and uneven quality of 3D geometry and texture data continue to hinder the performance of 3D generation techniques. In most existing…

Computer Vision and Pattern Recognition · Computer Science 2025-05-29 Xin Yang , Jiantao Lin , Yingjie Xu , Haodong Li , Yingcong Chen

Deep generative models have been recently extended to synthesizing 3D digital humans. However, previous approaches treat clothed humans as a single chunk of geometry without considering the compositionality of clothing and accessories. As a…

Computer Vision and Pattern Recognition · Computer Science 2023-05-30 Taeksoo Kim , Shunsuke Saito , Hanbyul Joo

Recent work has demonstrated that complex visual stimuli can be decoded from human brain activity using deep generative models, offering new ways to probe how the brain represents real-world scenes. However, many existing approaches first…

Computer Vision and Pattern Recognition · Computer Science 2026-03-03 Pinyuan Feng , Hossein Adeli , Wenxuan Guo , Fan Cheng , Ethan Hwang , Nikolaus Kriegeskorte

Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…

Computational Engineering, Finance, and Science · Computer Science 2025-06-12 Ayush Jain , Rampi Ramprasad

3D geometry is a very informative cue when interacting with and navigating an environment. This writing proposes a new approach to 3D reconstruction and scene understanding, which implicitly learns 3D geometry from depth maps pairing a deep…

Computer Vision and Pattern Recognition · Computer Science 2018-08-22 Dario Rethage , Federico Tombari , Felix Achilles , Nassir Navab

3D dense reconstruction refers to the process of obtaining the complete shape and texture features of 3D objects from 2D planar images. 3D reconstruction is an important and extensively studied problem, but it is far from being solved. This…

Computer Vision and Pattern Recognition · Computer Science 2023-04-20 Yangming Li

Learning powerful deep generative models for 3D shape synthesis is largely hindered by the difficulty in ensuring plausibility encompassing correct topology and reasonable geometry. Indeed, learning the distribution of plausible 3D shapes…

Computer Vision and Pattern Recognition · Computer Science 2020-01-28 Jun Li , Chengjie Niu , Kai Xu

Generative models for 2D images has recently seen tremendous progress in quality, resolution and speed as a result of the efficiency of 2D convolutional architectures. However it is difficult to extend this progress into the 3D domain since…

Computer Vision and Pattern Recognition · Computer Science 2022-10-07 Hassan Abu Alhaija , Alara Dirik , André Knörig , Sanja Fidler , Maria Shugrina

There has been a recent surge of interest in automating software engineering tasks using deep learning. This paper addresses the problem of code generation, where the goal is to generate target code given source code in a different language…

Machine Learning · Computer Science 2024-02-01 Sindhu Tipirneni , Ming Zhu , Chandan K. Reddy

This article proposes a data-driven methodology to achieve a fast design support, in order to generate or develop novel designs covering multiple object categories. This methodology implements two state-of-the-art Variational Autoencoder…

Computer Vision and Pattern Recognition · Computer Science 2018-08-07 Zhangsihao Yang , Haoliang Jiang , Zou Lan

This report presents a comprehensive framework for generating high-quality 3D shapes and textures from diverse input prompts, including single images, multi-view images, and text descriptions. The framework consists of 3D shape generation…

Implicit neural representations have emerged as a powerful tool in learning 3D geometry, offering unparalleled advantages over conventional representations like mesh-based methods. A common type of INR implicitly encodes a shape's boundary…

Computer Vision and Pattern Recognition · Computer Science 2024-10-17 Shen Fan , Przemyslaw Musialski

In this paper, we propose deformable deep convolutional neural networks for generic object detection. This new deep learning object detection framework has innovations in multiple aspects. In the proposed new deep architecture, a new…

Computer Vision and Pattern Recognition · Computer Science 2015-06-03 Wanli Ouyang , Xiaogang Wang , Xingyu Zeng , Shi Qiu , Ping Luo , Yonglong Tian , Hongsheng Li , Shuo Yang , Zhe Wang , Chen-Change Loy , Xiaoou Tang