相关论文: Chemical mass-action systems as analog computers: …
This article presents a complete scheme for the development of Critical Embedded Systems with Multiple Real-Time Constraints. The system is programmed with a language that extends the synchronous approach with high-level real-time…
Memory-centric computing aims to enable computation capability in and near all places where data is generated and stored. As such, it can greatly reduce the large negative performance and energy impact of data access and data movement, by…
Optical computing has emerged as a promising candidate for real-time and parallel continuous data processing. Motivated by recent progresses in metamaterial-based analog computing [Science 343, 160 (2014)], we theoretically investigate…
Quantum computing will change the way we tackle certain problems. It promises to dramatically speed-up many chemical, financial, and machine-learning applications. However, to capitalize on those promises, complex design flows composed of…
The discovery of new materials has been the essential force which brings a discontinuous improvement to industrial products' performance. However, the extra-vast combinatorial design space of material structures exceeds human experts'…
Modern Mixed-Criticality Systems (MCSs) rely on hardware heterogeneity to satisfy ever-increasing computational demands. However, most of the heterogeneous co-processors are designed to achieve high throughput, with their…
The theory of computation is based on abstract computing automata which can be classified into a three-class hierarchy: Finite Automata (FA), Push-down Automata (PDA) and the Turing Machines (TM). Each class corresponds to grammar/language…
We propose the chemlambda artificial chemistry, whose behavior strongly suggests that real molecules which embed Interaction Nets patterns and real chemical reactions which resemble Interaction Nets graph rewrites could be a realistic path…
We examine the efficiency of clustering a set of points, when the encompassing metric space may be preprocessed in advance. In computational problems of this genre, there is a first stage of preprocessing, whose input is a collection of…
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…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…
An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and determination of atomic neighbor lists. By creating an…
Quantum computation is a promising emerging technology which, compared to conventional computation, allows for substantial speed-ups e.g. for integer factorization or database search. However, since physical realizations of quantum…
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculations on individual structures as well as on simple relations…
We construct efficient emulators for the \emph{ab initio} computation of the infinite nuclear matter equation of state. These emulators are based on the subspace-projected coupled-cluster method for which we here develop a new algorithm…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
Transcriptional networks represent one of the most extensively studied types of systems in synthetic biology. Although the completeness of transcriptional networks for digital logic is well-established, *analog* computation plays a crucial…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…