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Deep learning has achieved remarkable success in learning representations for molecules, which is crucial for various biochemical applications, ranging from property prediction to drug design. However, training Deep Neural Networks (DNNs)…

Machine Learning · Computer Science 2023-04-28 Jun Xia , Yanqiao Zhu , Yuanqi Du , Stan Z. Li

Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive exploration of the vast chemical space is still infeasible, we…

Machine Learning · Statistics 2020-01-10 Niklas W. A. Gebauer , Michael Gastegger , Kristof T. Schütt

We propose a novel 3D face recognition algorithm using a deep convolutional neural network (DCNN) and a 3D augmentation technique. The performance of 2D face recognition algorithms has significantly increased by leveraging the…

Computer Vision and Pattern Recognition · Computer Science 2017-04-03 Donghyun Kim , Matthias Hernandez , Jongmoo Choi , Gerard Medioni

The ability to predict lung and heart based diseases using deep learning techniques is central to many researchers, particularly in the medical field around the world. In this paper, we present a unique outlook of a very familiar problem of…

Computer Vision and Pattern Recognition · Computer Science 2022-03-30 Sairamvinay Vijayaraghavan , David Haddad , Shikun Huang , Seongwoo Choi

Semantic segmentation consists in classifying each pixel of an image by assigning it to a specific label chosen from a set of all the available ones. During the last few years, a lot of attention shifted to this kind of task. Many computer…

Computer Vision and Pattern Recognition · Computer Science 2021-12-28 Loris Nanni , Daniela Cuza , Alessandra Lumini , Andrea Loreggia , Sheryl Brahnam

Immunohistochemical (IHC) images reveal detailed information about structures and functions at the subcellular level. However, unlike natural images, IHC datasets pose challenges for deep learning models due to their inconsistencies in…

Computer Vision and Pattern Recognition · Computer Science 2025-05-27 Umar Marikkar , Syed Sameed Husain , Muhammad Awais , Sara Atito

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

Biomolecules · Quantitative Biology 2023-02-27 Gabriele Corso

Cryo-electron microscopy (cryo-EM) is a powerful technique for determining high-resolution 3D biomolecular structures from imaging data. Its unique ability to capture structural variability has spurred the development of heterogeneous…

Computer Vision and Pattern Recognition · Computer Science 2025-01-17 Minkyu Jeon , Rishwanth Raghu , Miro Astore , Geoffrey Woollard , Ryan Feathers , Alkin Kaz , Sonya M. Hanson , Pilar Cossio , Ellen D. Zhong

Biological systems possess remarkable capabilities for self-recognition and morphological regeneration, often relying solely on local interactions. Inspired by these decentralized processes, we present a novel system of physical 3D…

Neural and Evolutionary Computing · Computer Science 2025-09-26 Rodrigo Moreno , Andres Faina , Shyam Sudhakaran , Kathryn Walker , Sebastian Risi

One of the most common tasks in medical imaging is semantic segmentation. Achieving this segmentation automatically has been an active area of research, but the task has been proven very challenging due to the large variation of anatomy…

Computer Vision and Pattern Recognition · Computer Science 2018-04-10 Holger R. Roth , Chen Shen , Hirohisa Oda , Masahiro Oda , Yuichiro Hayashi , Kazunari Misawa , Kensaku Mori

Background Analyzing images to accurately estimate the number of different cell types in the brain using automatic methods is a major objective in neuroscience. The automatic and selective detection and segmentation of neurons would be an…

Image and Video Processing · Electrical Eng. & Systems 2024-10-07 Antonio LaTorre , Lidia Alonso-Nanclares , José María Peña , Javier De Felipe

We systematically evaluate a Deep Learning (DL) method in a 3D medical image segmentation task. Our segmentation method is integrated into the radiosurgery treatment process and directly impacts the clinical workflow. With our method, we…

Image and Video Processing · Electrical Eng. & Systems 2021-08-24 Boris Shirokikh , Alexandra Dalechina , Alexey Shevtsov , Egor Krivov , Valery Kostjuchenko , Amayak Durgaryan , Mikhail Galkin , Andrey Golanov , Mikhail Belyaev

Learning on 3D structures of large biomolecules is emerging as a distinct area in machine learning, but there has yet to emerge a unifying network architecture that simultaneously leverages the graph-structured and geometric aspects of the…

Biomolecules · Quantitative Biology 2021-05-18 Bowen Jing , Stephan Eismann , Patricia Suriana , Raphael J. L. Townshend , Ron Dror

In recent advancement towards computer based diagnostics system, the classification of brain tumor images is a challenging task. This paper mainly focuses on elevating the classification accuracy of brain tumor images with transfer learning…

Image and Video Processing · Electrical Eng. & Systems 2022-06-20 Pramit Dutta , Khaleda Akhter Sathi , Md. Saiful Islam

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…

Materials Science · Physics 2019-02-20 Nouamane Laanait , Qian He , Albina Y. Borisevich

Deep learning has introduced several learning-based methods to recognize breast tumours and presents high applicability in breast cancer diagnostics. It has presented itself as a practical installment in Computer-Aided Diagnostic (CAD)…

Image and Video Processing · Electrical Eng. & Systems 2022-02-15 Timothy Kwong , Samaneh Mazaheri

Separating and labeling each instance of a nucleus (instance-aware segmentation) is the key challenge in segmenting single cell nuclei on fluorescence microscopy images. Deep Neural Networks can learn the implicit transformation of a…

Computer Vision and Pattern Recognition · Computer Science 2021-08-11 Florian Kromp , Lukas Fischer , Eva Bozsaky , Inge Ambros , Wolfgang Doerr , Sabine Taschner-Mandl , Peter Ambros , Allan Hanbury

Identify the cells' nuclei is the important point for most medical analyses. To assist doctors finding the accurate cell' nuclei location automatically is highly demanded in the clinical practice. Recently, fully convolutional neural…

Computer Vision and Pattern Recognition · Computer Science 2019-11-25 Tianyang Zhang , Rui Ma

Image classification is a fundamental task in computer vision with diverse applications, ranging from autonomous systems to medical imaging. The CIFAR-10 dataset is a widely used benchmark to evaluate the performance of classification…

Computer Vision and Pattern Recognition · Computer Science 2025-02-04 Xiaoran Yang , Shuhan Yu , Wenxi Xu

We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that…