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The protein design problem involves finding polypeptide sequences folding into a given threedimensional structure. Its rigorous algorithmic solution is computationally demanding, involving a nested search in sequence and structure spaces.…

Quantum Physics · Physics 2024-07-11 Veronica Panizza , Philipp Hauke , Cristian Micheletti , Pietro Faccioli

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that would address this problem. We present MolecularRNN, the graph…

Machine Learning · Computer Science 2019-06-03 Mariya Popova , Mykhailo Shvets , Junier Oliva , Olexandr Isayev

No existing algorithm can start with arbitrary RNA sequences and return the precise, three-dimensional structures that ensures their biological function. This chapter outlines current algorithms for automated RNA structure prediction…

Biomolecules · Quantitative Biology 2011-03-17 Kyle Beauchamp , Parin Sripakdeevong , Rhiju Das

Machine learning-based design has gained traction in the sciences, most notably in the design of small molecules, materials, and proteins, with societal implications spanning drug development and manufacturing, plastic degradation, and…

Machine Learning · Computer Science 2025-04-04 Clara Fannjiang , Jennifer Listgarten

RNA secondary structure prediction and classification are two important problems in the field of RNA biology. Here, we propose a new permutation based approach to create logical non-disjoint clusters of different secondary structures of a…

Biomolecules · Quantitative Biology 2014-03-24 Nilay Chheda , Manish K Gupta

Many recent exciting discoveries have revealed the versatility of RNAs and their importance in a variety of cellular functions which are strongly coupled to RNA structures. To understand the functions of RNAs, some structure prediction…

Biological Physics · Physics 2014-08-29 Ya-Zhou Shi , Yuan-Yan Wu , Feng-Hua Wang , Zhi-Jie Tan

The rapidly evolving field of Artificial Intelligence necessitates automated approaches to co-design neural network architecture and neural accelerators to maximize system efficiency and address productivity challenges. To enable joint…

Constraint solvers are complex pieces of software which require many design decisions to be made by the implementer based on limited information. These decisions affect the performance of the finished solver significantly. Once a design…

Artificial Intelligence · Computer Science 2010-08-26 Ian Gent , Lars Kotthoff , Ian Miguel , Peter Nightingale

Evolutionary algorithms borrow from biology the concepts of mutation and selection in order to evolve optimized solutions to known problems. The GENETIS collaboration is developing genetic algorithms for designing antennas that are more…

RNA design shows growing applications in synthetic biology and therapeutics, driven by the crucial role of RNA in various biological processes. A fundamental challenge is to find functional RNA sequences that satisfy given structural…

Biomolecules · Quantitative Biology 2024-04-18 Han Huang , Ziqian Lin , Dongchen He , Liang Hong , Yu Li

DNA pattern matching is essential for many widely used bioinformatics applications. Disease diagnosis is one of these applications, since analyzing changes in DNA sequences can increase our understanding of possible genetic diseases. The…

Hardware Architecture · Computer Science 2022-06-01 Jinane Bazzi , Jana Sweidan , Mohammed E. Fouda , Rouwaida Kanj , Ahmed M. Eltawil

An RNA molecule is structured on several layers. The primary and most obvious structure is its sequence of bases, i.e. a word over the alphabet {A,C,G,U}. The higher structure is a set of one-to-one base-pairings resulting in a…

Data Structures and Algorithms · Computer Science 2007-05-23 Michael Brinkmeier

Accurate RNA structure modeling remains difficult because RNA backbones are highly flexible, non-canonical interactions are prevalent, and experimentally determined 3D structures are comparatively scarce. We introduce \emph{RiboSphere}, a…

Machine Learning · Computer Science 2026-03-23 Zhou Zhang , Hanqun Cao , Cheng Tan , Fang Wu , Pheng Ann Heng , Tianfan Fu

RNA molecules are essential cellular machines performing a wide variety of functions for which a specific three-dimensional structure is required. Over the last several years, experimental determination of RNA structures through X-ray…

Biomolecules · Quantitative Biology 2015-06-11 Tristan Cragnolini , Philippe Derreumaux , Samuela Pasquali

The kinetic folding of RNA sequences into secondary structures is modeled as a complex adaptive system, the components of which are possible RNA structural rearrangements (SRs) and their associated bases and base pairs. RNA bases and base…

Biomolecules · Quantitative Biology 2007-05-23 Wilfred Ndifon

RNAs play crucial and versatile roles in biological processes. Computational prediction approaches can help to understand RNA structures and their stabilizing factors, thus providing information on their functions, and facilitating the…

Biological Physics · Physics 2020-09-04 Bin Huang , Yuanyang Du , Shuai Zhang , Wenfei Li , Jun Wang , Jian Zhang

When employing an evolutionary algorithm to optimize a neural networks architecture, developers face the added challenge of tuning the evolutionary algorithm's own hyperparameters - population size, mutation rate, cloning rate, and number…

Neural and Evolutionary Computing · Computer Science 2025-03-17 Benjamin David Winter , William J. Teahan

This research is to search for alternatives to the resolution of complex medical diagnosis where human knowledge should be apprehended in a general fashion. Successful application examples show that human diagnostic capabilities are…

Neural and Evolutionary Computing · Computer Science 2010-09-28 S. M. Kamruzzaman , Ahmed Ryadh Hasan , Abu Bakar Siddiquee , Md. Ehsanul Hoque Mazumder

We formulate the RNA folding problem as an $N\times N$ matrix field theory. This matrix formalism allows us to give a systematic classification of the terms in the partition function according to their topological character. The theory is…

Statistical Mechanics · Physics 2009-11-07 H. Orland , A. Zee

DNA microarray gene-expression data has been widely used to identify cancerous gene signatures. Microarray can increase the accuracy of cancer diagnosis and prognosis. However, analyzing the large amount of gene expression data from…

Neural and Evolutionary Computing · Computer Science 2024-11-21 Maryam Eshraghi Evari , Md Nasir Sulaiman , Amir Rajabi Behjat