25 papers · ranked by Valyu relevance
Attila Egri-Nagy
The steam engine replaced muscle power. It did not just make life easier, but a whole bunch of impossible things became possible. Curiously, it was invented before we understood how it worked. Then, trying to make it more efficient led to thermodynamics and indirectly to a deeper understanding of the physical world.…
Clare Horsman, Susan Stepney, Rob C. Wagner, Viv Kendon
Computing is a high-level process of a physical system. Recent interest in non-standard computing systems, including quantum and biological computers, has brought this physical basis of computing to the forefront. There has been, however, no consensus on how to tell if a given physical system is acting as a computer or…
Barry C. Sanders
Computation is about transforming input information to output information [1]. Information comprises symbols as an alphabet, usually represented by finite strings of binary digits (bits) b = (bk) n−1 k=0 ∈ {0, 1} n , but could be distributions thereof [2], although radically different informational foundations such as…
Marta Dueñas-Díez, Juan Pérez-Mercader
Computing with molecules is at the center of complex natural phenomena, where the information contained in ordered sequences of molecules is used to implement functionalities of synthesized materials or to interpret the environment, as in Biology. This uses large macromolecules and the hindsight of billions of years of…
John M. Myers, Hadi Madjid
The accurate copying of nucleotides in DNA replication is arguably a digital computation. So are some cognitive capacities found in all organisms. In 2005 we proved that linking quantum calculations to evidence requires guesswork subject to revision (Madjid and Myers [9]). Based on this proof, we assume computations by…
Jeffrey Watumull, Marc D. Hauser, Ian G. Roberts, Norbert Hornstein
It is a truism that conceptual understanding of a hypothesis is required for its empirical investigation. However, the concept of recursion as articulated in the context of linguistic analysis has been perennially confused. Nowhere has this been more evident than in attempts to critique and extend Hauseretal's. ([24])…
Scott Federhen
The pure λ-calculus is endless fun for people of a certain disposition, but not everyone will want to work out division with Church numerals. Once it has been shown that it is possible to do everything with the λ-calculus, the next question becomes: is it possible to do anything useful with it? The advent of computers…
Seth Lloyd
This article reviews the history of digital computation, and investigates just how far the concept of computation can be taken. In particular, I address the question of whether the universe itself is in fact a giant computer, and if so, just what kind of computer it is. I will show that the universe can be regarded as…
J. L. Nazareth
A recalibration is proposed for "numerical analysis" as it arises specifically within the broader, embracing field of modern computer science (CS). This would facilitate research into theoretical and practicable models of real-number computation at the foundations of CS, and it would also advance the instructional…
Authors not listed
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. While the transition from petaflops to exascale computing has been marked by a steady increase in computational power, the shift towards heterogeneous architectures, particularly the dominant…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…
Marius Krumm, Markus P. Müller, Michael Cuffaro, Stephan Hartmann
Can free agency be compatible with determinism? Compatibilists argue that the answer is yes, and it has been suggested that the computer science principle of “computational irreducibility” sheds light on this compatibility. It implies that there cannot, in general, be shortcuts to predict the behavior of agents…
Falco C. M. J. M. van Delft, Giulia Ipolitti, Dan V. Nicolau Jr, Ayyappasamy Sudalaiyadum Perumal + 4 more
On-chip network-based computation, using biological agents, is a new hardware-embedded approach which attempts to find solutions to combinatorial problems, in principle, in a shorter time than the fast, but sequential electronic computers. This analytical review starts by describing the underlying mathematical…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…
Rohan Chandraghatgi, Hai-Feng Ji, Gail L. Rosen, Bahrad A. Sokhansanj
Recent advances in computational methods provide the promise of dramatically accelerating drug discovery. While math-ematical modeling and machine learning have become vital in predicting drug-target interactions and properties, there is untapped potential in computational drug discovery due to the vast and complex…
Zvi Schreiber
We investigate possible approaches to what might be called an epi-constructionist approach to mathematics. While most constructive mathematics is concerned with constructive proofs, the agenda here is that the objects that we study, specifically the class of numbers that we study, should be an enumerable set of finite…
Juan P. Franco, Karlo Doroc, Nitin Yadav, Peter Bossaerts + 1 more
The survival of human organisms depends on our ability to solve complex tasks in the face of limited cognitive resources. However, little is known about the factors that drive the complexity of those tasks. Here, building on insights from computational complexity theory, we quantify the computational hardness of…
Yaroslav D. Sergeyev
There exist many applications where it is necessary to approximate numerically derivatives of a function which is given by a computer procedure. In particular, all the fields of optimization have a special interest in such a kind of information. In this paper, a new way to do this is presented for a new kind of a…
Tao Hong, William R. Stauffer
Complex economic decisions are often combinatorial: they require individuals to select from many alternatives under strict constraints on time, resources, and energy. Combinatorial reasoning is the cognitive process that enables decision makers to construct and evaluate multiple potential solutions in the face of these…
Pablo García‐Risueño, Pablo Ibáñez
The increase of existing computational capabilities has made simulation emerge as a third discipline of Science, lying midway between experimental and purely theoretical branches [1, 2]. Simulation enables the evaluation of quantities which otherwise would not be accessible, helps to improve experiments and provides…
Mårten Skogh, Phalgun Lolur, Werner Dobrautz, Christopher Warren + 5 more
There is currently no combination of quantum hardware and algorithms that can provide an advantage over conventional calculations of molecules or materials. However, if or when such a point is reached, new strategies will be needed to verify predictions made using quantum devices. We propose that the electron density…
Juan Pablo Franco, Nitin Yadav, Peter Bossaerts, Carsten Murawski
Life presents us with decisions of varying degrees of difficulty. Many of them are NP-hard, that is, they are computationally intractable. Two important questions arise: which properties of decisions drive extreme computational hardness and what are the effects of these properties on human-decision making? Here, we…
Konrad Hinsen
Computational techniques have revolutionized many aspects of scientific research over the last few decades. Experimentalists use computation for data analysis, processing ever bigger data sets. Theoreticians compute predictions from ever more complex models. However, traditional articles do not permit the publication…
Authors not listed
We present the inclusion of spin-orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multi-state extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-electron SOC integrals are computed using Breit-Pauli and Douglas-Kroll-Hess…
Authors not listed
Identifying synthesis routes from knowledge graphs poses challenges beyond retrosynthesis, including path–finding artifacts and data issues. We introduce “SynGPS”, a novel algorithm that overcomes these limitations by identifying viable routes even with common artifacts. SynGPS can resolve nonsensical cycles…