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Stakeholders' expectations and technology constantly evolve during the lengthy development cycles of a large-scale computer based system. Consequently, the traditional approach of baselining requirements results in an unsatisfactory system…
We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photocatalytic water splitting. Our algorithm generates candidate…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
The multidisciplinarity of robotics creates a need for robust integration methodologies that can facilitate the adoption of state-of-the-art research components in an industrial application. Unfortunately, there are no clear, community…
Even though superconductivity has been studied intensively for more than a century, the vast majority of superconductivity research today is carried out in nearly the same manner as decades ago. That is, each study tends to focus on only a…
A variety of problems in device and materials design require the rapid forward modeling of Maxwell's equations in complex micro-structured materials. By combining high-order accurate integral equation methods with classical multiple…
The discovery of synthetically accessible organic semiconductors with exceptional performance remains a critical bottleneck in materials science. While these materials offer compelling advantages - structural modularity, mechanical…
Superconducting materials find applications in a rapidly growing number of technological areas, and searching for novel superconductors continues to be a major scientific task. However, the steady increase in the complexity of candidate…
Reactive synthesis is the task of automatically deriving a correct implementation from a specification. It is a promising technique for the development of verified programs and hardware. Despite recent advances in terms of algorithms and…
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 tractable method for synthesizing arbitrarily large concurrent programs, for a shared memory model with common hardware-available primitives such as atomic registers, compare-and-swap, load-linked/store conditional, etc. The…
A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…
Scientists perform diverse manual procedures that are tedious and laborious. Such procedures are considered a bottleneck for modern experimental science, as they consume time and increase burdens in fields including material science and…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
As an essential attribute of organic compounds, polarity has a profound influence on many molecular properties such as solubility and phase transition temperature. Thin layer chromatography (TLC) represents a commonly used technique for…
A pivotal step in image super-resolution techniques is interpolation, which aims at generating high resolution images without introducing artifacts such as blurring and ringing. In this paper, we propose a technique that performs…
We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows…
Logic Programming languages and combinational circuit synthesis tools share a common "combinatorial search over logic formulae" background. This paper attempts to reconnect the two fields with a fresh look at Prolog encodings for the…
How best to design and redesign high-throughput experiments for zeolite synthesis is addressed. A model that relates materials function to chemical composition of the zeolite and the structure directing agent is introduced. Using this…
The dependency on the correct functioning of embedded systems is rapidly growing, mainly due to their wide range of applications, such as micro-grids, automotive device control, health care, surveillance, mobile devices, and consumer…