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Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Machine Learning · Computer Science 2025-05-28 Daniil A. Boiko , Thiago Reschützegger , Benjamin Sanchez-Lengeling , Samuel M. Blau , Gabe Gomes

A correct localisation of tables in a document is instrumental for determining their structure and extracting their contents; therefore, table detection is a key step in table understanding. Nowadays, the most successful methods for table…

Computer Vision and Pattern Recognition · Computer Science 2019-12-13 Ángela Casado-García , César Domínguez , Jónathan Heras , Eloy Mata , Vico Pascual

Image segmentation is widely used in a variety of computer vision tasks, such as object localization and recognition, boundary detection, and medical imaging. This thesis proposes deep learning architectures to improve automatic object…

Image and Video Processing · Electrical Eng. & Systems 2019-09-24 Debleena Sengupta

Skin cancer is a major public health problem that could benefit from computer-aided diagnosis to reduce the burden of this common disease. Skin lesion segmentation from images is an important step toward achieving this goal. However, the…

Image and Video Processing · Electrical Eng. & Systems 2023-06-21 Zahra Mirikharaji , Kumar Abhishek , Alceu Bissoto , Catarina Barata , Sandra Avila , Eduardo Valle , M. Emre Celebi , Ghassan Hamarneh

Automated and semi-automated techniques in biomedical electron microscopy (EM) enable the acquisition of large datasets at a high rate. Segmentation methods are therefore essential to analyze and interpret these large volumes of data, which…

Computer Vision and Pattern Recognition · Computer Science 2023-08-08 Anusha Aswath , Ahmad Alsahaf , Ben N. G. Giepmans , George Azzopardi

Thin films are ubiquitous in modern technology and highly useful in materials discovery and design. For achieving optimal extrinsic properties their microstructure needs to be controlled in a multi-parameter space, which usually requires a…

Applied Physics · Physics 2020-03-31 Lars Banko , Yury Lysogorskiy , Dario Grochla , Dennis Naujoks , Ralf Drautz , Alfred Ludwig

Capturing the compositional process which maps the meaning of words to that of documents is a central challenge for researchers in Natural Language Processing and Information Retrieval. We introduce a model that is able to represent the…

Computation and Language · Computer Science 2014-06-17 Misha Denil , Alban Demiraj , Nal Kalchbrenner , Phil Blunsom , Nando de Freitas

AI for drug discovery has been a research hotspot in recent years, and SMILES-based language models has been increasingly applied in drug molecular design. However, no work has explored whether and how language models understand the…

Machine Learning · Computer Science 2024-01-17 Xiuyuan Hu , Guoqing Liu , Yang Zhao , Hao Zhang

Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…

Chemical Physics · Physics 2019-06-25 K. T. Schütt , M. Gastegger , A. Tkatchenko , K. -R. Müller , R. J. Maurer

Early detection and assessment of polyps play a crucial role in the prevention and treatment of colorectal cancer (CRC). Polyp segmentation provides an effective solution to assist clinicians in accurately locating and segmenting polyp…

Computer Vision and Pattern Recognition · Computer Science 2025-01-22 Jiaxin Mei , Tao Zhou , Kaiwen Huang , Yizhe Zhang , Yi Zhou , Ye Wu , Huazhu Fu

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Chemical Physics · Physics 2025-10-03 Johannes Voss

Table extraction has long been a pervasive problem in financial services. This is more challenging in the image domain, where content is locked behind cumbersome pixel format. Luckily, advances in deep learning for image segmentation, OCR,…

Computer Vision and Pattern Recognition · Computer Science 2024-05-10 William Watson , Bo Liu

Cell segmentation is a major bottleneck in extracting quantitative single-cell information from microscopy data. The challenge is exasperated in the setting of microstructured environments. While deep learning approaches have proven useful…

Quantitative Methods · Quantitative Biology 2021-01-08 Tim Prangemeier , Christian Wildner , André O. Françani , Christoph Reich , Heinz Koeppl

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Computation and Language · Computer Science 2025-09-26 Peng Zhou , Lai Hou Tim , Zhixiang Cheng , Kun Xie , Chaoyi Li , Wei Liu , Xiangxiang Zeng

Deep Learning models enjoy considerable success in Natural Language Processing. While deep architectures produce useful representations that lead to improvements in various tasks, they are often difficult to interpret. This makes the…

Computation and Language · Computer Science 2013-04-29 Christian Scheible , Hinrich Schuetze

A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…

Chemical Physics · Physics 2020-07-01 Michael C. McCarthy , Kin Long Kelvin Lee

Molecule design is a fundamental problem in molecular science and has critical applications in a variety of areas, such as drug discovery, material science, etc. However, due to the large searching space, it is impossible for human experts…

Machine Learning · Computer Science 2022-03-29 Yuanqi Du , Tianfan Fu , Jimeng Sun , Shengchao Liu

Healthcare sector is totally different from other industry. It is on high priority sector and people expect highest level of care and services regardless of cost. It did not achieve social expectation even though it consume huge percentage…

Computer Vision and Pattern Recognition · Computer Science 2017-04-25 Muhammad Imran Razzak , Saeeda Naz , Ahmad Zaib

The design and analysis of communication systems typically rely on the development of mathematical models that describe the underlying communication channel, which dictates the relationship between the transmitted and the received signals.…

Machine Learning · Computer Science 2017-08-01 Nariman Farsad , Andrea Goldsmith

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

Computational Physics · Physics 2021-01-07 Rhys E. A. Goodall , Alpha A. Lee
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