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We present a small, formal language for specifying the behavior of simple console I/O programs. The design is driven by the concrete application case of testing interactive Haskell programs written by students. Specifications are…
ePSproc provides codes for post-processing results from ePolyScat (ePS), a suite of codes for the calculation of quantum scattering problems, developed and released by Luchesse \& co-workers (Gianturco et al. 1994)(Natalense and Lucchese…
Recent progress in logic programming (e.g., the development of the Answer Set Programming paradigm) has made it possible to teach it to general undergraduate and even middle/high school students. Given the limited exposure of these students…
We present a differentiable formulation of abstract chemical reaction networks (CRNs) that can be trained to solve a variety of computational tasks. Chemical reaction networks are one of the most fundamental computational substrates used by…
This work develops a formal framework for specifying, implementing, and analysing quantum communication protocols. We provide tools for developing simple proofs and analysing programs which involve communication, both via quantum channels…
Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and structures that underpin materials, biology, and medicine. This…
NLTK, the Natural Language Toolkit, is a suite of open source program modules, tutorials and problem sets, providing ready-to-use computational linguistics courseware. NLTK covers symbolic and statistical natural language processing, and is…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Rare isotopes are most often studied through nuclear reactions. Nuclear reactions can be used to obtain detailed structure information but also in connection to astrophysics to determine specific capture rates. In order to extract the…
As theoretical knowledge and experimental verification of nuclear cross sections increases it becomes possible to refine analytic representations for nuclear reaction rates. In this paper mathematical/statistical techniques for deriving…
Under the presence of ultra high intensity lasers or other intense electromagnetic fields the motion of particles in the ultrarelativistic regime can be severely affected by radiation reaction. The standard particle-in-cell (PIC) algorithms…
Existing refinement calculi provide frameworks for the stepwise development of imperative programs from specifications. This paper presents a refinement calculus for deriving logic programs. The calculus contains a wide-spectrum logic…
In recent times, quantum reservoir computing has emerged as a potential resource for time series prediction. Hence, there is a need for a flexible framework to test quantum circuits as nonlinear dynamical systems. We have developed a…
The Refinement Calculus of Reactive Systems (RCRS) is a compositional formal framework for modeling and reasoning about reactive systems. RCRS provides a language which allows to describe atomic components as symbolic transition systems or…
We introduce BayesChange, a computationally efficient R package, built on C++, for Bayesian change point detection and clustering of observations sharing common change points. While many R packages exist for change point analysis,…
Truly concurrent process algebras are generalizations to the traditional process algebras for true concurrency, CTC to CCS, APTC to ACP, $\pi_{tc}$ to $\pi$ calculus, APPTC to probabilistic process algebra. And we also did some work on…
Representing code changes as numeric feature vectors, i.e., code change representations, is usually an essential step to automate many software engineering tasks related to code changes, e.g., commit message generation and just-in-time…
The augmented version of C programming language is presented. The language was completed with a series of low-level and high-level facilities to enlarge the language usage spectrum to various computing systems, operations, users. The…
A complete declarative description of the computational environment is often missing when researchers share their materials. Without such description, software obsolescence and missing system components can jeopardize computational…
A series of far-detector programs have been proposed for operation at various interaction points of the Large Hadron Collider during the upcoming runs. Investigating the potential and complementarity of these experiments for new-physics…