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Computational aspects increasingly shape environmental sciences. Actually, transdisciplinary modelling of complex and uncertain environmental systems is challenging computational science (CS) and also the science-policy interface. Large…
With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…
Existing abstract models of quantum computation make reference to circuit elements, much in contrast to their classical counterparts. Circuits, as a model of computation, substantially limit algorithmic expression and obscure high-level…
The current standard model of cosmology - the {\ensuremath{\Lambda}}CDM model - is appropriately named after its controversial foreign ingredients: a cosmological constant ({\ensuremath{\Lambda}}) that accounts for the recent accelerated…
Despite the increasing interest in quantum computing, the aspect of development to achieve cost-effective and reliable quantum software applications has been slow. One barrier is the software engineering of quantum programs, which can be…
Assuring the correct behavior of cyber-physical systems requires significant modeling effort, particularly during early stages of the engineering and design process when a system is not yet available for testing or verification of proper…
Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
Chemical language models (CLMs) have emerged as promising competitors to popular classical machine learning models for molecular property prediction (MPP) tasks. However, an increasing number of studies have reported inconsistent and…
The paper describes two general problems encountered in computational assignments at the introductory level. First, novice students often treat computer code as almost magic incantations, and like novices in many fields, have trouble…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Uncertainty quantification (UQ) in computational chemistry (CC) is still in its infancy. Very few CC methods are designed to provide a confidence level on their predictions, and most users still rely improperly on the mean absolute error as…
Chemical algorithms are statistical algorithms described and represented as chemical reaction networks. They are particularly attractive for traffic shaping and general control of network dynamics; they are analytically tractable, they…
We present mechanoChemML, a machine learning software library for computational materials physics. mechanoChemML is designed to function as an interface between platforms that are widely used for machine learning on one hand, and others for…
Computational models and simulations are not just appealing because of their intrinsic characteristics across spatiotemporal scales, scalability, and predictive power, but also because the set of problems in cancer biomedicine that can be…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
Many fields of science rely on software systems to answer different research questions. For valid results researchers need to trust the results scientific software produces, and consequently quality assurance is of utmost importance. In…