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Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

Quantitative Methods · Quantitative Biology 2018-04-24 Yibo Li , Liangren Zhang , Zhenming Liu

Cancer remains a leading cause of death, highlighting the importance of effective radiotherapy (RT). Magnetic resonance-guided linear accelerators (MR-Linacs) enable imaging during RT, allowing for inter-fraction, and perhaps even…

Striking a balance between efficiency and transparent motion is a core challenge in human-robot collaboration, as highly expressive movements often incur unnecessary time and energy costs. In collaborative environments, legibility allows a…

Robotics · Computer Science 2026-05-07 Adrien Jacquet Crétides , Mouad Abrini , Hamed Rahimi , Mohamed Chetouani

The acquisition of annotated datasets with paired images and segmentation masks is a critical challenge in domains such as medical imaging, remote sensing, and computer vision. Manual annotation demands significant resources, faces ethical…

Computer Vision and Pattern Recognition · Computer Science 2025-03-26 Rupak Bose , Chinedu Innocent Nwoye , Aditya Bhat , Nicolas Padoy

Diffusion-based Handwritten Text Generation (HTG) approaches achieve impressive results on frequent, in-vocabulary words observed at training time and on regular styles. However, they are prone to memorizing training samples and often…

Computer Vision and Pattern Recognition · Computer Science 2025-08-26 Konstantina Nikolaidou , George Retsinas , Giorgos Sfikas , Silvia Cascianelli , Rita Cucchiara , Marcus Liwicki

Molecular docking is a cornerstone of drug discovery, relying on high-resolution ligand-bound structures to achieve accurate predictions. However, obtaining these structures is often costly and time-intensive, limiting their availability.…

Biomolecules · Quantitative Biology 2025-09-09 Raúl Miñán , Carles Perez-Lopez , Javier Iglesias , Álvaro Ciudad , Alexis Molina

Masked diffusion models (MDMs) have recently emerged as a promising alternative to autoregressive models over discrete domains. MDMs generate sequences in an any-order, parallel fashion, enabling fast inference and strong performance on…

Machine Learning · Computer Science 2025-09-09 Jaeyeon Kim , Lee Cheuk-Kit , Carles Domingo-Enrich , Yilun Du , Sham Kakade , Timothy Ngotiaoco , Sitan Chen , Michael Albergo

Accurate and efficient 3D medical image segmentation is essential for clinical AI, where models must remain reliable under stringent memory, latency, and data availability constraints. Transformer-based methods achieve strong accuracy but…

Machine Learning · Computer Science 2026-03-10 Kavyansh Tyagi , Vishwas Rathi , Puneet Goyal

Radiotherapy planning is a highly complex process that often varies significantly across institutions and individual planners. Most existing deep learning approaches for 3D dose prediction rely on reference plans as ground truth during…

Computer Vision and Pattern Recognition · Computer Science 2025-12-11 Riqiang Gao , Simon Arberet , Martin Kraus , Han Liu , Wilko FAR Verbakel , Dorin Comaniciu , Florin-Cristian Ghesu , Ali Kamen

Structural biology relies on accurate three-dimensional biomolecular structures to advance our understanding of biological functions, disease mechanisms, and therapeutics. While recent advances in deep learning have enabled the development…

Biomolecules · Quantitative Biology 2025-04-02 Yizhen Luo , Jiashuo Wang , Siqi Fan , Zaiqing Nie

The medical dialogue system is a promising application that can provide great convenience for patients. The dialogue state tracking (DST) module in the medical dialogue system which interprets utterances into the machine-readable structure…

Computation and Language · Computer Science 2022-03-21 Jun Liu , Tong Ruan , Haofen Wang , Huanhuan Zhang

Accurately and consistently indexing biomedical literature by publication type and study design is essential for supporting evidence synthesis and knowledge discovery. Prior work on automated publication type and study design indexing has…

Computation and Language · Computer Science 2026-05-13 Shufan Ming , Joe D. Menke , Neil R. Smalheiser , Halil Kilicoglu

Semi-supervised learning addresses label scarcity and high annotation costs in medical image segmentation by exploiting the latent information in unlabeled data to enhance model performance. Traditional discriminative segmentation relies on…

Computer Vision and Pattern Recognition · Computer Science 2026-04-28 Kaiwen Huang , Yi Zhou , Yizhe Zhang , Jingxiong Li , Tao Zhou

Structure-based drug design (SBDD) faces a fundamental scaling fidelity dilemma: rich pocket-aware conditioning captures interaction geometry but can be costly, often scales quadratically ($O(L^2)$) or worse with protein length ($L$), while…

Machine Learning · Computer Science 2026-02-02 Samyak Sanghvi , Nishant Ranjan , Tarak Karmakar

Supervised deep learning techniques show promise in medical image analysis. However, they require comprehensive annotated data sets, which poses challenges, particularly for rare diseases. Consequently, unsupervised anomaly detection (UAD)…

Image and Video Processing · Electrical Eng. & Systems 2024-03-22 Finn Behrendt , Debayan Bhattacharya , Lennart Maack , Julia Krüger , Roland Opfer , Robin Mieling , Alexander Schlaefer

Diffusion Magnetic Resonance Imaging (MRI) exploits the anisotropic diffusion of water molecules in the brain to enable the estimation of the brain's anatomical fiber tracts at a relatively high resolution. In particular, tractographic…

Computational Engineering, Finance, and Science · Computer Science 2016-09-14 Yu Jin , Joseph F. JaJa , Rong Chen , Edward H. Herskovits

Correspondence-based statistical shape modeling (SSM) stands as a powerful technology for morphometric analysis in clinical research. SSM facilitates population-level characterization and quantification of anatomical shapes such as bones…

Computer Vision and Pattern Recognition · Computer Science 2024-05-17 Jadie Adams , Shireen Elhabian

Pre-trained segmentation models are a powerful and flexible tool for segmenting images. Recently, this trend has extended to medical imaging. Yet, often these methods only produce a single prediction for a given image, neglecting inherent…

Computer Vision and Pattern Recognition · Computer Science 2025-03-14 Benjamin Towle , Xin Chen , Ke Zhou

The deployment of advanced deep learning models for medical image segmentation is often constrained by the requirement for extensively annotated datasets. Weakly-supervised learning, which allows less precise labels, has become a promising…

Computer Vision and Pattern Recognition · Computer Science 2025-02-17 Thien B. Nguyen-Tat , Hoang-An Vo , Phuoc-Sang Dang

Purpose: To develop a machine learning-based, 3D dose prediction methodology for Gamma Knife (GK) radiosurgery. The methodology accounts for cases involving targets of any number, size, and shape. Methods: Data from 322 GK treatment plans…

Medical Physics · Physics 2023-01-09 Binghao Zhang , Aaron Babier , Timothy C. Y. Chan , Mark Ruschin