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The computational prediction and design of peptide binders targeting specific linear epitopes is crucial in biological and biomedical research, yet it remains challenging due to their highly dynamic nature and the scarcity of experimentally…

Biomolecules · Quantitative Biology 2024-10-23 Haowen Zhao , Francesco A. Aprile , Barbara Bravi

We present a parameter-efficient Diffusion Transformer (DiT) for generating 200bp cell-type-specific regulatory DNA sequences. By replacing the U-Net backbone of DNA-Diffusion with a transformer denoiser equipped with a 2D CNN input…

Machine Learning · Computer Science 2026-03-12 Jonathan Liu , Kia Ghods

Metagenomic disease prediction commonly relies on species abundance tables derived from large, incomplete reference catalogs, constraining resolution and discarding valuable information contained in DNA reads. To overcome these limitations,…

Genomics · Quantitative Biology 2026-01-08 Gaspar Roy , Eugeni Belda , Baptiste Hennecart , Yann Chevaleyre , Edi Prifti , Jean-Daniel Zucker

Predicting the docking between proteins and ligands is a crucial and challenging task for drug discovery. However, traditional docking methods mainly rely on scoring functions, and deep learning-based docking approaches usually neglect the…

Biomolecules · Quantitative Biology 2026-01-06 Yiqiang Yi , Xu Wan , Yatao Bian , Le Ou-Yang , Peilin Zhao

Understanding non-genetic determinants of cell fate is critical for developing and improving cancer therapies, as genetically identical cells can exhibit divergent outcomes under the same treatment conditions. In this work, we present a…

Computer Vision and Pattern Recognition · Computer Science 2026-03-18 Florian Bürger , Martim Dias Gomes , Adrián E. Granada , Noémie Moreau , Katarzyna Bozek

Radiation therapy is the primary method used to treat cancer in the clinic. Its goal is to deliver a precise dose to the planning target volume (PTV) while protecting the surrounding organs at risk (OARs). However, the traditional workflow…

Image and Video Processing · Electrical Eng. & Systems 2024-04-10 Tara Gheshlaghi , Shahabedin Nabavi , Samire Shirzadikia , Mohsen Ebrahimi Moghaddam , Nima Rostampour

GNN-based methods have achieved excellent results as a mainstream task in drug response prediction tasks in recent years. Traditional GNN methods use only the atoms in a drug molecule as nodes to obtain the representation of the molecular…

Biomolecules · Quantitative Biology 2024-12-12 Kun Li , Jia Wu , Bo Du , Sergey V. Petoukhov , Huiting Xu , Zheman Xiao , Wenbin Hu

Over the past six years, molecular transformer models have become key tools in drug discovery. Most existing models are pre-trained on large, unlabeled datasets such as ZINC or ChEMBL. However, the extent to which large-scale pre-training…

Machine Learning · Computer Science 2025-05-23 Afnan Sultan , Max Rausch-Dupont , Shahrukh Khan , Olga Kalinina , Dietrich Klakow , Andrea Volkamer

Background: It is necessary and essential to discovery protein function from the novel primary sequences. Wet lab experimental procedures are not only time-consuming, but also costly, so predicting protein structure and function reliably…

Quantitative Methods · Quantitative Biology 2017-03-09 Quan Zou , Shixiang Wan , Ying Ju , Jijun Tang , Xiangxiang Zeng

While convolutional neural networks have shown a tremendous impact on various computer vision tasks, they generally demonstrate limitations in explicitly modeling long-range dependencies due to the intrinsic locality of the convolution…

Computer Vision and Pattern Recognition · Computer Science 2021-08-06 Guanglei Yang , Hao Tang , Mingli Ding , Nicu Sebe , Elisa Ricci

We propose to explain the predictions of a deep neural network, by pointing to the set of what we call representer points in the training set, for a given test point prediction. Specifically, we show that we can decompose the pre-activation…

Machine Learning · Computer Science 2018-11-27 Chih-Kuan Yeh , Joon Sik Kim , Ian E. H. Yen , Pradeep Ravikumar

Protein-DNA interaction is critical for life activities such as replication, transcription, and splicing. Identifying protein-DNA binding residues is essential for modeling their interaction and downstream studies. However, developing…

Biomolecules · Quantitative Biology 2023-06-29 Yufan Liu , Boxue Tian

Explaining deep neural network predictions on genome sequences enables biological insight and hypothesis generation-often of greater interest than predictive performance alone. While explanations of convolutional neural networks (CNNs) have…

Machine Learning · Computer Science 2026-04-24 Isabel Kurth , Paulo Yanez Sarmiento , Bernhard Y. Renard

Recently, the attention-enhanced multi-layer encoder, such as Transformer, has been extensively studied in Machine Reading Comprehension (MRC). To predict the answer, it is common practice to employ a predictor to draw information only from…

Computation and Language · Computer Science 2022-08-19 Nuo Chen , Chenyu You

DNA-binding proteins are a class of proteins which have a specific or general affinity to DNA and include three important components: transcription factors; nucleases, and histones. DNA-binding proteins also perform important roles in many…

Computer Vision and Pattern Recognition · Computer Science 2012-07-12 Sokyna Qatawneh , Afaf Alneaimi , Thamer Rawashdeh , Mmohammad Muhairat , Rami Qahwaji , Stan Ipson

While deep neural networks (DNN) have become an effective computational tool, the prediction results are often criticized by the lack of interpretability, which is essential in many real-world applications such as health informatics.…

Computer Vision and Pattern Recognition · Computer Science 2018-05-29 Mengnan Du , Ninghao Liu , Qingquan Song , Xia Hu

The transcription of DNA into mRNA is initiated and aided by a number of transcription factors (TFs), proteins with DNA-binding regions that attach themselves to binding sites in the DNA (transcription factor binding sites, TFBSs). As it…

Biomolecules · Quantitative Biology 2007-05-23 Mikael Huss , Karin Nordstrom

Link prediction in heterogeneous networks is crucial for understanding the intricacies of network structures and forecasting their future developments. Traditional methodologies often face significant obstacles, including…

Computational Engineering, Finance, and Science · Computer Science 2025-01-07 Shengming Zhang , Le Zhang , Jingbo Zhou , Hui Xiong

Deep neural networks (NNs) have exhibited considerable potential for efficiently balancing the performance and complexity of multiple-input and multiple-output (MIMO) detectors. We propose a receiver framework that enables efficient online…

Signal Processing · Electrical Eng. & Systems 2020-12-09 Jing Zhang , Yunfeng He , Yu-Wen Li , Chao-Kai Wen , Shi Jin

The binding of transcription factors (TFs) is essential for gene expression. One important characteristic is the actual occupancy of a putative binding site in the genome. In this study, we propose an analytical model to predict genomic…

Quantitative Methods · Quantitative Biology 2015-01-14 Nicolae Radu Zabet , Boris Adryan