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Artificial Intelligence predicts drug properties by encoding drug molecules, aiding in the rapid screening of candidates. Different molecular representations, such as SMILES and molecule graphs, contain complementary information for…

Machine Learning · Computer Science 2024-06-27 Muzhen Cai , Sendong Zhao , Haochun Wang , Yanrui Du , Zewen Qiang , Bing Qin , Ting Liu

3D structural Magnetic Resonance Imaging (MRI) brain scans are commonly acquired in clinical settings to monitor a wide range of neurological conditions, including neurodegenerative disorders and stroke. While deep learning models have…

Computer Vision and Pattern Recognition · Computer Science 2025-09-16 Emily Kaczmarek , Justin Szeto , Brennan Nichyporuk , Tal Arbel

Current artificial intelligence models for medical imaging are predominantly single modality and single disease. Attempts to create multimodal and multi-disease models have resulted in inconsistent clinical accuracy. Furthermore, training…

Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily…

Computer Vision and Pattern Recognition · Computer Science 2025-07-08 Deepan Adak , Yogesh Singh Rawat , Shruti Vyas

Pre-trained Language Models have emerged as promising tools for predicting molecular properties, yet their development is in its early stages, necessitating further research to enhance their efficacy and address challenges such as…

Machine Learning · Computer Science 2023-10-24 Eduardo Soares , Akihiro Kishimoto , Emilio Vital Brazil , Seiji Takeda , Hiroshi Kajino , Renato Cerqueira

The retina provides a unique, noninvasive window into Alzheimer's disease (AD) and dementia, capturing early structural changes through morphometric features, while systemic and lifestyle risk factors reflect well-established contributors…

Computer Vision and Pattern Recognition · Computer Science 2026-04-22 Seowung Leem , Lin Gu , Chenyu You , Kuang Gong , Ruogu Fang

Foundation models, first introduced in 2021, refer to large-scale pretrained models (e.g., large language models (LLMs) and vision-language models (VLMs)) that learn from extensive unlabeled datasets through unsupervised methods, enabling…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

Machine Learning · Computer Science 2024-09-16 Xiaohua Lu , Liangxu Xie , Lei Xu , Rongzhi Mao , Shan Chang , Xiaojun Xu

Foundation models have emerged as a powerful paradigm in computational pathology (CPath), enabling scalable and generalizable analysis of histopathological images. While early developments centered on uni-modal models trained solely on…

Computer Vision and Pattern Recognition · Computer Science 2025-03-21 Dong Li , Guihong Wan , Xintao Wu , Xinyu Wu , Xiaohui Chen , Yi He , Christine G. Lian , Peter K. Sorger , Yevgeniy R. Semenov , Chen Zhao

Diagnosing and treating skin diseases require advanced visual skills across domains and the ability to synthesize information from multiple imaging modalities. While current deep learning models excel at specific tasks like skin cancer…

Alzheimer's disease is a progressive neurological disorder characterized by cognitive impairment and memory loss. With the increasing aging population, the incidence of AD is continuously rising, making early diagnosis and intervention an…

Image and Video Processing · Electrical Eng. & Systems 2023-11-23 Guian Fang , Mengsha Liu , Yi Zhong , Zhuolin Zhang , Jiehui Huang , Zhenchao Tang , Calvin Yu-Chian Chen

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Machine Learning · Computer Science 2025-08-13 Jiaxin Ju , Yizhen Zheng , Huan Yee Koh , Can Wang , Shirui Pan

In recent years, deep learning models have been applied to neuroimaging data for early diagnosis of Alzheimer's disease (AD). Structural magnetic resonance imaging (sMRI) and positron emission tomography (PET) images provide structural and…

Image and Video Processing · Electrical Eng. & Systems 2023-08-01 Yanteng Zhanga , Xiaohai He , Yi Hao Chan , Qizhi Teng , Jagath C. Rajapakse

Alzheimer's disease affects over 55 million people worldwide and is projected to more than double by 2050, necessitating rapid, accurate, and scalable diagnostics. However, existing approaches are limited because they cannot achieve…

Computer Vision and Pattern Recognition · Computer Science 2025-07-29 Ahmed Sharshar , Yasser Ashraf , Tameem Bakr , Salma Hassan , Hosam Elgendy , Mohammad Yaqub , Mohsen Guizani

Learning from multimodal datasets can leverage complementary information and improve performance in prediction tasks. A commonly used strategy to account for feature correlations in high-dimensional datasets is the latent variable approach.…

Machine Learning · Computer Science 2024-10-01 Lingchao Mao , Qi wang , Yi Su , Fleming Lure , Jing Li

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

Machine Learning · Computer Science 2024-06-17 Yizhen Luo , Kai Yang , Massimo Hong , Xing Yi Liu , Zikun Nie , Hao Zhou , Zaiqing Nie

Graph based molecular representation learning is essential for accurately predicting molecular properties in drug discovery and materials science; however, it faces significant challenges due to the intricate relationships among molecules…

Computational Engineering, Finance, and Science · Computer Science 2025-05-28 Zhengyang Zhou , Yunrui Li , Pengyu Hong , Hao Xu

The application of machine learning in medicine and healthcare has led to the creation of numerous diagnostic and prognostic models. However, despite their success, current approaches generally issue predictions using data from a single…

Machine Learning · Computer Science 2025-05-13 Fergus Imrie , Stefan Denner , Lucas S. Brunschwig , Klaus Maier-Hein , Mihaela van der Schaar

Molecular property prediction refers to the task of labeling molecules with some biochemical properties, playing a pivotal role in the drug discovery and design process. Recently, with the advancement of machine learning, deep…

Molecular Networks · Quantitative Biology 2024-01-10 Zeyu Wang , Tianyi Jiang , Jinhuan Wang , Qi Xuan

Multimodal learning, integrating histology images and genomics, promises to enhance precision oncology with comprehensive views at microscopic and molecular levels. However, existing methods may not sufficiently model the shared or…

Computer Vision and Pattern Recognition · Computer Science 2024-06-12 Huahui Yi , Xiaofei Wang , Kang Li , Chao Li
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