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We have developed an analytical, ligand-specific and scalable algorithm that detects a "signature" of the 3D binding site of a given ligand in a protein 3D structure. The said signature is a 3D motif in the form of an irregular tetrahedron…

Biomolecules · Quantitative Biology 2015-05-06 Vicente M. Reyes

Protein representation learning methods have shown great potential to yield useful representation for many downstream tasks, especially on protein classification. Moreover, a few recent studies have shown great promise in addressing…

Machine Learning · Computer Science 2023-04-11 Can Chen , Jingbo Zhou , Fan Wang , Xue Liu , Dejing Dou

Identification of protein-protein interactions (PPIs) helps derive cellular mechanistic understanding, particularly in the context of complex conditions such as neurodegenerative disorders, metabolic syndromes, and cancer. Large Language…

Machine Learning · Computer Science 2025-08-18 Sanket Jantre , Tianle Wang , Gilchan Park , Kriti Chopra , Nicholas Jeon , Xiaoning Qian , Nathan M. Urban , Byung-Jun Yoon

Vision-language pre-training like CLIP has shown promising performance on various downstream tasks such as zero-shot image classification and image-text retrieval. Most of the existing CLIP-alike works usually adopt relatively large image…

Computer Vision and Pattern Recognition · Computer Science 2023-12-04 Ying Nie , Wei He , Kai Han , Yehui Tang , Tianyu Guo , Fanyi Du , Yunhe Wang

Vision-language pretraining models have achieved great success in supporting multimedia applications by understanding the alignments between images and text. While existing vision-language pretraining models primarily focus on understanding…

Computer Vision and Pattern Recognition · Computer Science 2024-04-29 Fuxiao Liu , Hao Tan , Chris Tensmeyer

We propose an energy-based model (EBM) of protein conformations that operates at atomic scale. The model is trained solely on crystallized protein data. By contrast, existing approaches for scoring conformations use energy functions that…

Machine Learning · Computer Science 2020-04-29 Yilun Du , Joshua Meier , Jerry Ma , Rob Fergus , Alexander Rives

Recent years have witnessed a significant increase in the performance of Vision and Language tasks. Foundational Vision-Language Models (VLMs), such as CLIP, have been leveraged in multiple settings and demonstrated remarkable performance…

Computer Vision and Pattern Recognition · Computer Science 2024-03-04 Santiago Castro , Amir Ziai , Avneesh Saluja , Zhuoning Yuan , Rada Mihalcea

Large pretrained language models have transformed natural language processing, and their adaptation to protein sequences -- viewed as strings of amino acid characters -- has advanced protein analysis. However, the distinct properties of…

Other Quantitative Biology · Quantitative Biology 2025-10-14 Sheikh Azizul Hakim , Kowshic Roy , M Saifur Rahman

Vision-language models (VLMs) such as CLIP have shown promising performance on a variety of recognition tasks using the standard zero-shot classification procedure -- computing similarity between the query image and the embedded words for…

Computer Vision and Pattern Recognition · Computer Science 2022-12-02 Sachit Menon , Carl Vondrick

Deep neural-network-based language models (LMs) are increasingly applied to large-scale protein sequence data to predict protein function. However, being largely black-box models and thus challenging to interpret, current protein LM…

Quantitative Methods · Quantitative Biology 2024-08-06 Mai Ha Vu , Rahmad Akbar , Philippe A. Robert , Bartlomiej Swiatczak , Victor Greiff , Geir Kjetil Sandve , Dag Trygve Truslew Haug

The core problem in zero-shot open vocabulary detection is how to align visual and text features, so that the detector performs well on unseen classes. Previous approaches train the feature pyramid and detection head from scratch, which…

Computer Vision and Pattern Recognition · Computer Science 2023-03-24 Relja Arandjelović , Alex Andonian , Arthur Mensch , Olivier J. Hénaff , Jean-Baptiste Alayrac , Andrew Zisserman

The equivalent nature of 3D coordinates has posed long term challenges in protein structure representation learning, alignment, and generation. Can we create a compact and invariant language that equivalently represents protein structures?…

Biomolecules · Quantitative Biology 2024-07-02 Zhangyang Gao , Cheng Tan , Stan Z. Li

Learning language of protein sequences, which captures non-local interactions between amino acids close in the spatial structure, is a long-standing bioinformatics challenge, which requires at least context-free grammars. However, complex…

Formal Languages and Automata Theory · Computer Science 2019-03-20 Witold Dyrka , François Coste , Juliette Talibart

This paper introduces diffusion protein language model (DPLM), a versatile protein language model that demonstrates strong generative and predictive capabilities for protein sequences. We first pre-train scalable DPLMs from…

Machine Learning · Computer Science 2024-10-17 Xinyou Wang , Zaixiang Zheng , Fei Ye , Dongyu Xue , Shujian Huang , Quanquan Gu

Orthographic similarities across languages provide a strong signal for probabilistic decipherment, especially for closely related language pairs. The existing decipherment models, however, are not well-suited for exploiting these…

Computation and Language · Computer Science 2015-08-11 Iftekhar Naim , Daniel Gildea

Vision-Language Pretraining (VLP) has achieved remarkable success across various downstream tasks, but such gains are largely driven by scaling up on training data. Yet, literature methods treat image-text pairs as isolated training…

Computer Vision and Pattern Recognition · Computer Science 2025-11-06 Wenbo Lu

In this work we present a system based on a Deep Learning approach, by using a Convolutional Neural Network, capable of classifying protein chains of amino acids based on the protein description contained in the Protein Data Bank. Each…

Machine Learning · Computer Science 2021-11-04 Damiano Perri , Marco Simonetti , Andrea Lombardi , Noelia Faginas-Lago , Osvaldo Gervasi

Large-scale pre-trained models have demonstrated impressive performance in vision and language tasks within open-world scenarios. Due to the lack of comparable pre-trained models for 3D shapes, recent methods utilize language-image…

Computer Vision and Pattern Recognition · Computer Science 2024-09-12 Dan Song , Xinwei Fu , Ning Liu , Weizhi Nie , Wenhui Li , Lanjun Wang , You Yang , Anan Liu

Visual document retrieval aims to retrieve a set of document pages relevant to a query from visually rich collections. Existing methods often employ Vision-Language Models (VLMs) to encode queries and visual pages into a shared embedding…

Information Retrieval · Computer Science 2026-04-10 Hao Yang , Yifan Ji , Zhipeng Xu , Zhenghao Liu , Yukun Yan , Zulong Chen , Shuo Wang , Yu Gu , Ge Yu

Understanding the relationships between protein sequence, structure and function is a long-standing biological challenge with manifold implications from drug design to our understanding of evolution. Recently, protein language models have…

Quantitative Methods · Quantitative Biology 2024-01-29 Dexiong Chen , Philip Hartout , Paolo Pellizzoni , Carlos Oliver , Karsten Borgwardt
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