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Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…

Chemical Physics · Physics 2020-05-27 E. Aprà , E. J. Bylaska , W. A. de Jong , N. Govind , K. Kowalski , T. P. Straatsma , M. Valiev , H. J. J. van Dam , Y. Alexeev , J. Anchell , V. Anisimov , F. W. Aquino , R. Atta-Fynn , J. Autschbach , N. P. Bauman , J. C. Becca , D. E. Bernholdt , K. Bhaskaran-Nair , S. Bogatko , P. Borowski , J. Boschen , J. Brabec , A. Bruner , E. Cauët , Y. Chen , G. N. Chuev , C. J. Cramer , J. Daily , M. J. O. Deegan , T. H. Dunning , M. Dupuis , K. G. Dyall , G. I. Fann , S. A. Fischer , A. Fonari , H. Früuchtl , L. Gagliardi , J. Garza , N. Gawande , S. Ghosh , K. Glaesemann , A. W. Götz , J. Hammond , V. Helms , E. D. Hermes , K. Hirao , S. Hirata , M. Jacquelin , L. Jensen , B. G. Johnson , H. Jónsson , R. A. Kendall , M. Klemm , R. Kobayashi , V. Konkov , S. Krishnamoorthy , M. Krishnan , Z. Lin , R. D. Lins , R. J. Littlefield , A. J. Logsdail , K. Lopata , W. Ma , A. V. Marenich , J. Martin del Campo , D. Mejia-Rodriguez , J. E. Moore , J. M. Mullin , T. Nakajima , D. R. Nascimento , J. A. Nichols , P. J. Nichols , J. Nieplocha , A. Otero de la Roza , B. Palmer , A. Panyala , T. Pirojsirikul , B. Peng , R. Peverati , J. Pittner , L. Pollack , R. M. Richard , P. Sadayappan , G. C. Schatz , W. A. Shelton , D. W. Silverstein , D. M. A. Smith , T. A. Soares , D. Song , M. Swart , H. L. Taylor , G. S. Thomas , V. Tipparaju , D. G. Truhlar , K. Tsemekhman , T. Van Voorhis , Á. Vázquez-Mayagoitia , P. Verma , O. Villa , A. Vishnu , K. D. Vogiatzis , D. Wang , J. H. Weare , M. J. Williamson , T. L. Windus , K. Woliński , A. T. Wong , Q. Wu , C. Yang , Q. Yu , M. Zacharias , Z. Zhang , Y. Zhao , R. J. Harrison

Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…

Quantum Physics · Physics 2026-03-20 Davide Castaldo , Markus Reiher

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…

The recent development of quantum computing, which uses entanglement, superposition, and other quantum fundamental concepts, can provide substantial processing advantages over traditional computing. These quantum features help solve many…

Quantum computing is experiencing the transition from a scientific to an engineering field with the promise to revolutionize an extensive range of applications demanding high-performance computing. Many implementation approaches have been…

Quantum Physics · Physics 2023-10-06 Reza Nikandish , Elena Blokhina , Robert Bogdan Staszewski

Applying machine learning to biological sequences - DNA, RNA and protein - has enormous potential to advance human health, environmental sustainability, and fundamental biological understanding. However, many existing machine learning…

Machine Learning · Statistics 2023-04-11 Alan Nawzad Amin , Eli Nathan Weinstein , Debora Susan Marks

``The purpose of life is to obtain knowledge, use it to live with as much satisfaction as possible, and pass it on with improvements and modifications to the next generation.'' This may sound philosophical, and the interpretation of words…

Quantum Physics · Physics 2007-05-23 Apoorva Patel

Matter, especially DNA, is now programmed to carry out useful processes at the nanoscale. As these programs and processes become more complex and their envisioned safety-critical applications approach deployment, it is essential to develop…

Computer Science and Game Theory · Computer Science 2019-02-19 Jack H. Lutz , Neil Lutz , Robyn R. Lutz , Matthew R. Riley

We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…

Quantum computing is a fascinating interdisciplinary research field that promises to revolutionize computing by efficiently solving previously intractable problems. Recent years have seen tremendous progress on both the experimental…

Systems and Control · Electrical Eng. & Systems 2024-12-04 Julian Berberich , Daniel Fink

The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…

With much advancement in the field of nanotechnology, bioengineering and synthetic biology over the past decade, microscales and nanoscales devices are becoming a reality. Yet the problem of engineering a reliable communication system…

Emerging Technologies · Computer Science 2016-11-15 Nariman Farsad , H. Birkan Yilmaz , Andrew Eckford , Chan-Byoung Chae , Weisi Guo

The standard nature of computing is currently being challenged by a range of problems that start to hinder technological progress. One of the strategies being proposed to address some of these problems is to develop novel brain-inspired…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-06-03 Giacomo Indiveri

In this article we highlight chemotaxis (cellular movement) as a rich source of potential engineering applications and computational models, highlighting current research and possible future work. We first give a brief description of the…

Cell Behavior · Quantitative Biology 2007-05-23 Martyn Amos , David A. Hodgson , Alan Gibbons

The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of…

Computational Physics · Physics 2023-11-14 Susi Lehtola

Scientific computation is a discipline that combines numerical analysis, physical understanding, algorithm development, and structured programming. Several yottacycles per year on the world's largest computers are spent simulating problems…

Programming Languages · Computer Science 2018-01-10 Matthew G. Knepley

The computing ecosystem has always had deep impacts on society and technology and profoundly changed our lives in myriads of ways. Despite decades of impressive Moore's Law performance scaling and other growth in the computing ecosystem…

Emerging Technologies · Computer Science 2019-03-27 Margaret Martonosi , Martin Roetteler

Neuromorphic computing has come to refer to a variety of brain-inspired computers, devices, and models that contrast the pervasive von Neumann computer architecture. This biologically inspired approach has created highly connected synthetic…

Neural and Evolutionary Computing · Computer Science 2017-05-22 Catherine D. Schuman , Thomas E. Potok , Robert M. Patton , J. Douglas Birdwell , Mark E. Dean , Garrett S. Rose , James S. Plank

Traditional computers work with finite numbers. Situations where the usage of infinite or infinitesimal quantities is required are studied mainly theoretically. In this paper, a recently introduced computational methodology (that is not…

Numerical Analysis · Mathematics 2012-03-15 Yaroslav D. Sergeyev

Quantitative methods and mathematical modeling are playing an increasingly important role across disciplines. As a result, interdisciplinary mathematics courses are increasing in popularity. However, teaching such courses at an advanced…

Other Quantitative Biology · Quantitative Biology 2021-09-10 Mark Jayson Cortez , Alan Eric Akil , Krešimir Josić , Alexander J. Stewart
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