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In this study, we present ScoreFormer, a novel graph transformer model designed to accurately predict molecular docking scores, thereby optimizing high-throughput virtual screening (HTVS) in drug discovery. The architecture integrates…

Machine Learning · Computer Science 2024-06-26 Álvaro Ciudad , Adrián Morales-Pastor , Laura Malo , Isaac Filella-Mercè , Victor Guallar , Alexis Molina

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Machine Learning · Computer Science 2026-02-03 Zhuoran Li , Xu Sun , Wanyu Lin , Jiannong Cao

Mesh-based scene representation offers a promising direction for simplifying large-scale hierarchical visual localization pipelines, combining a visual place recognition step based on global features (retrieval) and a visual localization…

Computer Vision and Pattern Recognition · Computer Science 2024-07-25 Gabriele Berton , Lorenz Junglas , Riccardo Zaccone , Thomas Pollok , Barbara Caputo , Carlo Masone

Comprehending long visual documents, where information is distributed across extensive pages of text and visual elements, is a critical but challenging task for modern Vision-Language Models (VLMs). Existing approaches falter on a…

Computer Vision and Pattern Recognition · Computer Science 2025-11-17 Dawei Zhu , Rui Meng , Jiefeng Chen , Sujian Li , Tomas Pfister , Jinsung Yoon

Current multimodal large language models (MLLMs) face significant challenges in visual document understanding (VDU) tasks due to the high resolution, dense text, and complex layouts typical of document images. These characteristics demand a…

Computer Vision and Pattern Recognition · Computer Science 2024-12-20 Jiaxin Zhang , Wentao Yang , Songxuan Lai , Zecheng Xie , Lianwen Jin

Measuring similarity between molecules is an important part of virtual screening (VS) experiments deployed during the early stages of drug discovery. Most widely used methods for evaluating the similarity of molecules use molecular…

Quantitative Methods · Quantitative Biology 2019-11-04 Maritza Hernandez , Guo Liang Gan , Kirby Linvill , Carl Dukatz , Jun Feng , Govinda Bhisetti

In biomedical science, a set of objects or persons can often be described by multiple distinct sets of features obtained from different data sources or modalities (called "multi-view data"). Classical machine learning methods ignore the…

Computation · Statistics 2025-04-25 Wouter van Loon

Ligand-based drug discovery (LBDD) relies on making use of known binders to a protein target to find structurally diverse molecules similarly likely to bind. This process typically involves a brute force search of the known binder (query)…

Machine Learning · Computer Science 2025-12-03 Omar Mahmood , Pedro O. Pinheiro , Richard Bonneau , Saeed Saremi , Vishnu Sresht

Virtual screening applications are highly parameterized to optimize the balance between quality and execution performance. While output quality is critical, the entire screening process must be completed within a reasonable time. In fact, a…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-10-22 Bruno Guindani , Davide Gadioli , Roberto Rocco , Danilo Ardagna , Gianluca Palermo

Semantic segmentation of Very High Resolution (VHR) remote sensing images is a fundamental task for many applications. However, large variations in the scales of objects in those VHR images pose a challenge for performing accurate semantic…

Computer Vision and Pattern Recognition · Computer Science 2023-05-02 Yuanzhi Cai , Lei Fan , Yuan Fang

Vision-Language-Action (VLA) Models have become the mainstream solution for robot control, but suffer from slow inference speeds. Speculative Decoding (SD) is a promising acceleration method which can be divided into two categories:…

As an alternative sensing paradigm, dynamic vision sensors (DVS) have been recently explored to tackle scenarios where conventional sensors result in high data rate and processing time. This paper presents a hybrid event-frame approach for…

Computer Vision and Pattern Recognition · Computer Science 2022-05-11 Vivek Mohan , Deepak Singla , Tarun Pulluri , Andres Ussa , Pradeep Kumar Gopalakrishnan , Pao-Sheng Sun , Bharath Ramesh , Arindam Basu

Learning-based multi-view stereo (MVS) methods have demonstrated promising results. However, very few existing networks explicitly take the pixel-wise visibility into consideration, resulting in erroneous cost aggregation from occluded…

Computer Vision and Pattern Recognition · Computer Science 2020-08-20 Jingyang Zhang , Yao Yao , Shiwei Li , Zixin Luo , Tian Fang

Vector search (VS) has become a fundamental component in multimodal data management, enabling core functionalities such as image, video, and code retrieval. As vector data scales rapidly, VS faces growing challenges in balancing search,…

Databases · Computer Science 2026-01-06 Yitong Song , Xuanhe Zhou , Christian S. Jensen , Jianliang Xu

In the rapidly evolving landscape of medical imaging diagnostics, achieving high accuracy while preserving computational efficiency remains a formidable challenge. This work presents \texttt{DeepMediX}, a groundbreaking, resource-efficient…

Computer Vision and Pattern Recognition · Computer Science 2023-07-04 Kishore Babu Nampalle , Pradeep Singh , Uppala Vivek Narayan , Balasubramanian Raman

Deep Learning (DL) developers come from different backgrounds, e.g., medicine, genomics, finance, and computer science. To create a DL model, they must learn and use high-level programming languages (e.g., Python), thus needing to handle…

Human-Computer Interaction · Computer Science 2023-03-24 Tommaso Calò , Luigi De Russis

Docking is a crucial component in drug discovery aimed at predicting the binding conformation and affinity between small molecules and target proteins. ML-based docking has recently emerged as a prominent approach, outpacing traditional…

Biomolecules · Quantitative Biology 2024-06-11 Thomas Le Menestrel , Manuel Rivas

Current multimodal large lanauge models possess strong perceptual and reasoning capabilities, however high computational and memory requirements make them difficult to deploy directly on on-device environments. While small-parameter models…

The deployment of vision-language models (VLMs) in dermatology is hindered by the trilemma of high computational costs, extreme data scarcity, and the black-box nature of deep learning. To address these challenges, we present SkinCLIP-VL, a…

Computer Vision and Pattern Recognition · Computer Science 2026-03-24 Zhixiang Lu , Shijie Xu , Kaicheng Yan , Xuyue Cai , Chong Zhang , Yulong Li , Angelos Stefanidis , Anh Nguyen , Jionglong Su

Introduction: Computer vision (CV) has had a transformative impact in biomedical fields such as radiology, dermatology, and pathology. Its real-world adoption in surgical applications, however, remains limited. We review the current…

Image and Video Processing · Electrical Eng. & Systems 2025-02-25 Devanish N. Kamtam , Joseph B. Shrager , Satya Deepya Malla , Nicole Lin , Juan J. Cardona , Jake J. Kim , Clarence Hu