Related papers: ASKCOS: an open source software suite for synthesi…
Security risk assessment is essential in establishing the trustworthiness and reliability of modern systems. While various security risk assessment approaches exist, prevalent applications are "pen and paper" implementations that -- even if…
Reservoir simulations help the energy industry make better decisions by predicting how fluids like oil, gas, water, hydrogen, and carbon dioxide will flow underground. To keep these predictions accurate, engineers often need to update…
In recent years, the research community has raised serious questions about the reproducibility of scientific work. In particular, since many studies include some kind of computing work, reproducibility is also a technological challenge, not…
Quantum circuit simulation is important in the evolution of quantum software and hardware. Novel algorithms can be developed and evaluated by performing quantum circuit simulations on classical computers before physical quantum computers…
This article presents a free and open source toolkit that supports the semi-automated checking of research outputs (SACRO) for privacy disclosure within secure data environments. SACRO is a framework that applies best-practice…
AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922-1930). This release features a number of new capabilities: rare-event molecular dynamics…
In this paper, we introduce a new quantum circuit synthesis (QCS) framework, Qsyn, for developers to research, develop, test, experiment, and then contribute their QCS algorithms and tools to the framework. Our framework is more…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
We address the challenge of product configuration in the context of increasing customer demand for diverse and complex products. We propose a solution through a curated selection of product model benchmarks formulated in the COOM language,…
Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopic techniques. All optical, electron and scanning probe microscopy advanced with new detector technologies and integration of…
In retrosynthetic planning, the huge number of possible routes to synthesize a complex molecule using simple building blocks leads to a combinatorial explosion of possibilities. Even experienced chemists often have difficulty to select the…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
We present a scalable, robust approach to creating quantum programs of arbitrary size and complexity. The approach is based on the true abstraction of the problem. The quantum program is expressed in terms of a high-level model together…
We introduce the Piquasso quantum programming framework, a full-stack open-source software platform for the simulation and programming of photonic quantum computers. Piquasso can be programmed via a high-level Python programming interface…
We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and…
As distance learning becomes increasingly important and artificial intelligence tools continue to advance, automated systems for individual learning have attracted significant attention. However, the scarcity of open-source online tools…
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has been a tremendous growth in the use of data-driven approaches…
Methods: We have developed a software suite (DataSet Tracker) for real-time analysis designed to run on computers, smartphones, and smart glasses hardware and suitable for resource-constrained, on-the-fly computing in microscopes without…
Small molecules exhibiting desirable property profiles are often discovered through an iterative process of designing, synthesizing, and testing sets of molecules. The selection of molecules to synthesize from all possible candidates is a…