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Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Computational Physics · Physics 2019-08-20 Chengqiang Lu , Qi Liu , Chao Wang , Zhenya Huang , Peize Lin , Lixin He

Complexes of physically interacting proteins are one of the fundamental functional units responsible for driving key biological mechanisms within the cell. Their identification is therefore necessary not only to understand complex formation…

Computational Engineering, Finance, and Science · Computer Science 2012-11-27 Sriganesh Srihari , Hon Wai Leong

Essential protein plays a crucial role in the process of cell life. The identification of essential proteins can not only promote the development of drug target technology, but also contribute to the mechanism of biological evolution. There…

Molecular Networks · Quantitative Biology 2020-05-20 Pengli Lu , JingJuan Yu

The Correlation Clustering problem is one of the most extensively studied clustering formulations due to its wide applications in machine learning, data mining, computational biology and other areas. We consider the Correlation Clustering…

Data Structures and Algorithms · Computer Science 2025-03-04 Jianqi Zhou , Zhongyi Zhang , Jiong Guo

Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By…

Machine Learning · Computer Science 2020-08-28 Shengli Jiang , Prasanna Balaprakash

We introduce a new nearest-prototype classifier, the prototype vector machine (PVM). It arises from a combinatorial optimization problem which we cast as a variant of the set cover problem. We propose two algorithms for approximating its…

Machine Learning · Statistics 2009-08-18 Jacob Bien , Robert Tibshirani

During the last years, deep learning trackers achieved stimulating results while bringing interesting ideas to solve the tracking problem. This progress is mainly due to the use of learned deep features obtained by training deep…

Computer Vision and Pattern Recognition · Computer Science 2020-12-24 Ahmed Zgaren , Wassim Bouachir , Riadh Ksantini

Cellular manufacturing (CM) is an approach that includes both flexibility of job shops and high production rate of flow lines. Although CM provides many benefits in reducing throughput times, setup times, work-in-process inventories but the…

Adaptation and Self-Organizing Systems · Physics 2012-01-27 Manojit Chattopadhyay , Pranab K. Dan , Sitanath Majumdar

Convolutional neural networks (CNNs) have been extensively applied for image recognition problems giving state-of-the-art results on recognition, detection, segmentation and retrieval. In this work we propose and evaluate several deep…

Computer Vision and Pattern Recognition · Computer Science 2015-04-14 Joe Yue-Hei Ng , Matthew Hausknecht , Sudheendra Vijayanarasimhan , Oriol Vinyals , Rajat Monga , George Toderici

The quantitative structure-activity relationship (QSAR) regression model is a commonly used technique for predicting biological activities of compounds using their molecular descriptors. Predictions from QSAR models can help, for example,…

Biomolecules · Quantitative Biology 2023-04-04 Yuting Xu , Andy Liaw , Robert P. Sheridan , Vladimir Svetnik

This study examines the integration of Contrastive Predictive Coding (CPC) with Spiking Neural Networks (SNN). While CPC learns the predictive structure of data to generate meaningful representations, SNN mimics the computational processes…

Signal Processing · Electrical Eng. & Systems 2025-06-12 Emirhan Bilgiç , Neslihan Serap Şengör , Namık Berk Yalabık , Yavuz Selim İşler , Aykut Görkem Gelen , Rahmi Elibol

The paper investigates a novel approach, based on Constraint Logic Programming (CLP), to predict the 3D conformation of a protein via fragments assembly. The fragments are extracted by a preprocessor-also developed for this work- from a…

Artificial Intelligence · Computer Science 2010-08-02 Alessandro Dal Palu' , Agostino Dovier , Federico Fogolari , Enrico Pontelli

In the last decade, the discovery of noncoding RNA(ncRNA) has exploded. Classifying these ncRNA is critical todetermining their function. This thesis proposes a new methodemploying deep convolutional neural networks (CNNs) to classifyncRNA…

Computer Vision and Pattern Recognition · Computer Science 2021-02-11 Brian McClannahan , Cucong Zhong , Guanghui Wang

The nearest neighbor rule is a classic yet essential classification model, particularly in problems where the supervising information is given by pairwise dissimilarities and the embedding function are not easily obtained. Prototype…

Machine Learning · Computer Science 2018-01-09 Shin Ando

Proteins perform essential biological functions, and accurate classification of their sequences is critical for understanding structure-function relationships, enzyme mechanisms, and molecular interactions. This study presents a deep…

Quantitative Methods · Quantitative Biology 2025-11-19 Pratik Chakraborty , Aryan Bhargava

Protein-protein interactions (PPIs) are fundamental to numerous cellular processes, and their characterization is vital for understanding disease mechanisms and guiding drug discovery. While protein language models (PLMs) have demonstrated…

A novel non-linear approach to fast and effective comparison of sequences is presented, compared to the traditional cross-correlation operator, and illustrated with respect to DNA sequences.

Computer Vision and Pattern Recognition · Computer Science 2007-05-23 Luciano da Fontoura Costa

Efficient processing of large-scale time series data is an intricate problem in machine learning. Conventional sensor signal processing pipelines with hand engineered feature extraction often involve huge computational cost with high…

Correlation clustering is a technique for aggregating data based on qualitative information about which pairs of objects are labeled 'similar' or 'dissimilar.' Because the optimization problem is NP-hard, much of the previous literature…

Machine Learning · Computer Science 2017-03-20 Nate Veldt , Anthony Wirth , David F. Gleich

Deep learning algorithms offer a powerful means to automatically analyze the content of medical images. However, many biological samples of interest are primarily transparent to visible light and contain features that are difficult to…

Computer Vision and Pattern Recognition · Computer Science 2017-09-22 Roarke Horstmeyer , Richard Y. Chen , Barbara Kappes , Benjamin Judkewitz