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Without knowledge of specific pockets, generating ligands based on the global structure of a protein target plays a crucial role in drug discovery as it helps reduce the search space for potential drug-like candidates in the pipeline.…

Biomolecules · Quantitative Biology 2023-10-02 Nhat Khang Ngo , Truong Son Hy

While DeepMind has tentatively solved protein folding, its inverse problem -- protein design which predicts protein sequences from their 3D structures -- still faces significant challenges. Particularly, the lack of large-scale standardized…

Quantitative Methods · Quantitative Biology 2022-02-15 Zhangyang Gao , Cheng Tan , Stan Z. Li

The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity…

Machine Learning · Computer Science 2024-10-22 Ho-Joon Lee , Prashant S. Emani , Mark B. Gerstein

Learning to generate a task-aware base learner proves a promising direction to deal with few-shot learning (FSL) problem. Existing methods mainly focus on generating an embedding model utilized with a fixed metric (eg, cosine distance) for…

Computer Vision and Pattern Recognition · Computer Science 2020-12-04 Lei Zhang , Fei Zhou , Wei Wei , Yanning Zhang

Recently, the compressive tracking (CT) method has attracted much attention due to its high efficiency, but it cannot well deal with the large scale target appearance variations due to its data-independent random projection matrix that…

Computer Vision and Pattern Recognition · Computer Science 2015-04-23 Qingshan Liu , Jing Yang , Kaihua Zhang , Yi Wu

We apply a new approach to the reverse protein folding problem. Our method uses a minimization function in the design process which is different from the energy function used for folding. For a lattice model, we show that this new approach…

Condensed Matter · Physics 2009-10-28 J. M. Deutsch , Tanya Kurosky

The identification of bitter peptides is crucial in various domains, including food science, drug discovery, and biochemical research. These peptides not only contribute to the undesirable taste of hydrolyzed proteins but also play key…

Quantitative Methods · Quantitative Biology 2025-10-30 Sarfraz Ahmad , Momina Ahsan , Muhammad Nabeel Asim , Andreas Dengel , Muhammad Imran Malik

Adapting Vision Language Segmentation Models (VLSMs) to medical imaging domains requires significant computational overhead when using conventional fine-tuning approaches. Existing Parameter-Efficient Fine-Tuning (PEFT) methods apply…

Computer Vision and Pattern Recognition · Computer Science 2026-04-03 Ujjwal Mishra , Vinita Shukla , Praful Hambarde , Amit Shukla

Foundation models, with a vast number of parameters and pretraining on massive datasets, achieve state-of-the-art performance across various applications. However, efficiently adapting them to downstream tasks with minimal computational…

Machine Learning · Computer Science 2025-04-07 Van-Anh Nguyen , Thanh-Toan Do , Mehrtash Harandi , Dinh Phung , Trung Le

Peptide compounds demonstrate considerable potential as therapeutic agents due to their high target affinity and low toxicity, yet their drug development is constrained by their low membrane permeability. Molecular weight and peptide length…

Machine Learning · Computer Science 2025-05-26 Shuang Wu , Meijie Wang , Lun Yu

Transformer-based approaches have revolutionized image super-resolution by modeling long-range dependencies. However, the quadratic computational complexity of vanilla self-attention mechanisms poses significant challenges, often leading to…

Computer Vision and Pattern Recognition · Computer Science 2026-04-13 Dinh Phu Tran , Thao Do , Saad Wazir , Seongah Kim , Seon Kwon Kim , Daeyoung Kim

Often the development of novel functional peptides is not amenable to high throughput or purely computational screening methods. Peptides must be synthesized one at a time in a process that does not generate large amounts of data. One way…

Biomolecules · Quantitative Biology 2020-12-14 Rainier Barrett , Andrew D. White

Predicting the biophysical and functional properties of proteins is essential for in silico protein design. Machine learning has emerged as a promising technique for such prediction tasks. However, the relative scarcity of in vitro…

Machine Learning · Computer Science 2025-07-17 Jacob Beck , Shikha Surana , Manus McAuliffe , Oliver Bent , Thomas D. Barrett , Juan Jose Garau Luis , Paul Duckworth

Although the anchor-based detectors have taken a big step forward in pedestrian detection, the overall performance of algorithm still needs further improvement for practical applications, \emph{e.g.}, a good trade-off between the accuracy…

Computer Vision and Pattern Recognition · Computer Science 2020-07-28 Chubin Zhuang , Zhen Lei , Stan Z. Li

Image-guided adaptive lung radiotherapy requires accurate tumor and organs segmentation from during treatment cone-beam CT (CBCT) images. Thoracic CBCTs are hard to segment because of low soft-tissue contrast, imaging artifacts, respiratory…

Image and Video Processing · Electrical Eng. & Systems 2022-03-01 Jue Jiang , Harini Veeraraghavan

Medical image analysis using deep learning is often challenged by limited labeled data and high annotation costs. Fine-tuning the entire network in label-limited scenarios can lead to overfitting and suboptimal performance. Recently, prompt…

Computer Vision and Pattern Recognition · Computer Science 2023-08-10 Fan Bai , Ke Yan , Xiaoyu Bai , Xinyu Mao , Xiaoli Yin , Jingren Zhou , Yu Shi , Le Lu , Max Q. -H. Meng

Designing full-length, epitope-specific TCR {\alpha}\b{eta} remains challenging due to vast sequence space, data biases and incomplete modeling of immunogenetic constraints. We present LSMTCR, a scalable multi-architecture framework that…

Computational Engineering, Finance, and Science · Computer Science 2025-10-09 Ruihao Zhang , Xiao Liu

Aptamers, short synthetic RNA/DNA molecules binding specific targets with high affinity and specificity, are utilized in an increasing spectrum of bio-medical applications. Aptamers are identified in vitro via the Systematic Evolution of…

Quantitative Methods · Quantitative Biology 2016-04-12 Phuong Dao , Jan Hoinka , Yijie Wang , Mayumi Takahashi , Jiehua Zhou , Fabrizio Costa , John Rossi , John Burnett , Rolf Backofen , Teresa M. Przytycka

Lattice models have been used extensively over the past thirty years to examine the principles of protein folding and design. These models can be used to determine the conformation of the lowest energy fold out of a large number of possible…

Quantum Physics · Physics 2018-11-05 Tomáš Babej , Christopher Ing , Mark Fingerhuth

We propose a systematic framework to conduct design-technology pathfinding for PPAC in advanced nodes. Our goal is to provide configurable, scalable generation of process design kit (PDK) and standard-cell library, spanning key scaling…

Hardware Architecture · Computer Science 2023-04-27 Suhyeong Choi , Jinwook Jung , Andrew B. Kahng , Minsoo Kim , Chul-Hong Park , Bodhisatta Pramanik , Dooseok Yoon