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Proteins are miniature machines whose function depends on their three-dimensional (3D) structure. Determining this structure computationally remains an unsolved grand challenge. A major bottleneck involves selecting the most accurate…

Quantitative Methods · Quantitative Biology 2020-11-30 Stephan Eismann , Patricia Suriana , Bowen Jing , Raphael J. L. Townshend , Ron O. Dror

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Machine Learning · Computer Science 2026-02-03 Shih-Hsin Wang , Yuhao Huang , Taos Transue , Justin Baker , Jonathan Forstater , Thomas Strohmer , Bao Wang

In this paper, we present an adaptation of the sequence-to-sequence model for structured output prediction in vision tasks. In this model the output variables for a given input are predicted sequentially using neural networks. The…

Computer Vision and Pattern Recognition · Computer Science 2016-10-25 Georgia Gkioxari , Alexander Toshev , Navdeep Jaitly

Is protein secondary structure primarily determined by local interactions between residues closely spaced along the amino acid backbone, or by non-local tertiary interactions? To answer this question we have measured the entropy densities…

Biomolecules · Quantitative Biology 2007-05-23 Gavin E. Crooks , Steven E. Brenner

Real-world face detection and alignment demand an advanced discriminative model to address challenges by pose, lighting and expression. Illuminated by the deep learning algorithm, some convolutional neural networks based face detection and…

Computer Vision and Pattern Recognition · Computer Science 2017-08-01 Weilin Cong , Sanyuan Zhao , Hui Tian , Jianbing Shen

Systematic relations between multiple objects that occur in various fields can be represented as networks. Real-world networks typically exhibit complex topologies whose structural properties are key factors in characterizing and further…

Physics and Society · Physics 2021-04-09 Yoshihisa Tanaka , Ryosuke Kojima , Shoichi Ishida , Fumiyoshi Yamashita , Yasushi Okuno

Deep learning has become a powerful tool in computational biology, revolutionising the analysis and interpretation of biological data over time. In our article review, we delve into various aspects of deep learning in computational biology.…

The increasing number of protein sequences decoded from genomes is opening up new avenues of research on linking protein sequence to function with transformer neural networks. Recent research has shown that the number of known protein…

Machine Learning · Computer Science 2022-06-23 Anowarul Kabir , Amarda Shehu

Structured prediction tasks pose a fundamental trade-off between the need for model complexity to increase predictive power and the limited computational resources for inference in the exponentially-sized output spaces such models require.…

Machine Learning · Statistics 2012-08-17 David Weiss , Benjamin Sapp , Ben Taskar

Deep structured models are widely used for tasks like semantic segmentation, where explicit correlations between variables provide important prior information which generally helps to reduce the data needs of deep nets. However, current…

Machine Learning · Computer Science 2018-11-02 Colin Graber , Ofer Meshi , Alexander Schwing

DNA-binding proteins (DBPs) are integral to gene regulation and cellular processes, making their accurate identification essential for understanding biological functions and disease mechanisms. Experimental methods for DBP identification…

Machine Learning · Computer Science 2025-07-29 Samiul Based Shuvo , Tasnia Binte Mamun , U Rajendra Acharya

Background: One-dimensional protein structures such as secondary structures or contact numbers are useful for three-dimensional structure prediction and helpful for intuitive understanding of the sequence-structure relationship. Accurate…

Biomolecules · Quantitative Biology 2007-07-09 Akira R. Kinjo , Ken Nishikawa

Proteins are the fundamental macromolecules that play diverse and crucial roles in all living matter and have tremendous implications in healthcare, manufacturing, and biotechnology. Their functions are largely determined by the sequences…

Biomolecules · Quantitative Biology 2024-09-17 Boqiao Lai

We propose an optimized parameter set for protein secondary structure prediction using three layer feed forward back propagation neural network. The methodology uses four parameters viz. encoding scheme, window size, number of neurons in…

Biomolecules · Quantitative Biology 2018-02-02 Jyotshna Dongardivev , Siby Abraham

Although deep feedforward neural networks share some characteristics with the primate visual system, a key distinction is their dynamics. Deep nets typically operate in serial stages wherein each layer completes its computation before…

Machine Learning · Computer Science 2021-11-03 Michael L. Iuzzolino , Michael C. Mozer , Samy Bengio

Deep convolutional neural networks (DCNN) have enjoyed great successes in many signal processing applications because they can learn complex, non-linear causal relationships from input to output. In this light, DCNNs are well suited for the…

Image and Video Processing · Electrical Eng. & Systems 2018-10-31 Xi Zhang , Xiaolin Wu

Models based on deep convolutional networks have dominated recent image interpretation tasks; we investigate whether models which are also recurrent, or "temporally deep", are effective for tasks involving sequences, visual and otherwise.…

Computer Vision and Pattern Recognition · Computer Science 2016-06-02 Jeff Donahue , Lisa Anne Hendricks , Marcus Rohrbach , Subhashini Venugopalan , Sergio Guadarrama , Kate Saenko , Trevor Darrell

Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Soft Condensed Matter · Physics 2019-01-07 Marco Giulini , Raffaello Potestio

We introduce a principled approach for unsupervised structure learning of deep neural networks. We propose a new interpretation for depth and inter-layer connectivity where conditional independencies in the input distribution are encoded…

Machine Learning · Statistics 2018-10-18 Raanan Y. Rohekar , Shami Nisimov , Yaniv Gurwicz , Guy Koren , Gal Novik

Identifying novel functional protein structures is at the heart of molecular engineering and molecular biology, requiring an often computationally exhaustive search. We introduce the use of a Deep Convolutional Generative Adversarial…

Biomolecules · Quantitative Biology 2021-04-20 Ethan Moyer , Jeff Winchell , Isamu Isozaki , Yigit Alparslan , Mali Halac , Edward Kim