Related papers: SCINE -- Software for Chemical Interaction Network…
In this paper, we provide a detailed theoretical analysis of the numerical scheme introduced in J. Comput. Phys. 436 (2021) 110253 for the reaction kinetics of a class of chemical reaction networks that satisfies detailed balance condition.…
Chemists now routinely use software as part of their work. For example, virtual chemistry allows chemical reactions to be simulated. In particular, a selection of software is available for the visualisation of complex 3-dimensional…
Spin network systems can be used to achieve quantum state transfer with high fidelity and to generate entanglement. A new approach to design spin-chain-based spin network systems, for shortrange quantum information processing and…
SCYNet (SUSY Calculating Yield Net) is a tool for testing supersymmetric models against LHC data. It uses neural network regression for a fast evaluation of the profile likelihood ratio. Two neural network approaches have been developed:…
Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate…
Traditional drug discovery processes are both time-consuming and require extensive professional expertise. With the accumulation of drug-target interaction (DTI) data from experimental studies, leveraging modern machine-learning techniques…
In this note, I develop my personal view on the scope and relevance of symbolic computation in software science. For this, I discuss the interaction and differences between symbolic computation, software science, automatic programming,…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…
Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges classical methods. Here, we introduce a…
We have developed a graphical user interface (GUI) running in Matlab, called Weighted-Interaction Nestedness Estimator, WINE (Fig. 1). WINE is a Matlab application developed to perform the calculation of the new weighted nestedness…
Domain science applications and workflow processes are currently forced to view the network as an opaque infrastructure into which they inject data and hope that it emerges at the destination with an acceptable Quality of Experience. There…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
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.…
While the field of first-principles explorations into chemical reaction space has been continuously growing, the development of strategies for analyzing resulting chemical reaction networks (CRNs) is lagging behind. A CRN consists of…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Sequential interaction networks (SIN) have been commonly adopted in many applications such as recommendation systems, search engines and social networks to describe the mutual influence between users and items/products. Efforts on…
We introduce a compact network for holistic scene flow estimation, called SENSE, which shares common encoder features among four closely-related tasks: optical flow estimation, disparity estimation from stereo, occlusion estimation, and…
We present a finite-element software library, IRENE, which allows to solve numerically the dynamics of a viscous fluid layer embedded in three-dimensional space. Unlike finite-element libraries present in the literature, IRENE can handle…
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational…