Related papers: MESS: Modern Electronic Structure Simulations
In resent years, the software ecosystem for numerical simulation still remains fragmented, with different algorithms and discretization methods often implemented in isolation, each with distinct data structures and programming conventions.…
Estimating the effort of software systems is an essential topic in software engineering, carrying out an estimation process reliably and accurately for a software forms a vital part of the software development phases. Many researchers have…
Feature selection is a crucial step in data mining to enhance model performance by reducing data dimensionality. However, the increasing dimensionality of collected data exacerbates the challenge known as the "curse of dimensionality",…
The emergence of Large Code Models (LCMs) has transformed software engineering (SE) automation, driving significant advancements in tasks such as code generation, source code documentation, code review, and bug fixing. However, these…
Running complex sets of machine learning experiments is challenging and time-consuming due to the lack of a unified framework. This leaves researchers forced to spend time implementing necessary features such as parallelization, caching,…
The development and deployment of machine learning (ML) systems can be executed easily with modern tools, but the process is typically rushed and means-to-an-end. The lack of diligence can lead to technical debt, scope creep and misaligned…
Nowadays, collaborative modeling performed by multiple stakeholders is gaining a growing interest in both academia and practice. However, it poses a set of research challenges, such as large and complex models management, support for…
We propose MESA and DMESA as novel feature matching methods, which utilize Segment Anything Model (SAM) to effectively mitigate matching redundancy. The key insight of our methods is to establish implicit-semantic area matching prior to…
Mathematical operators whose transformation rules constitute the building blocks of a multi-linear algebra are widely used in physics and engineering applications where they are very often represented as tensors. In the last century, thanks…
Computational meshes, as a way to partition space, form the basis of much of PDE simulation technology, for instance for the finite element and finite volume discretization methods. In complex simulations, we are often driven to modify an…
Cyber-Physical Systems (CPS) produce behavior through execution on substrates coupling computation with physical processes. However, usual engineering approaches do not treat execution semantics as first-class engineering entities. Formal…
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…
Scanning Electron Microscopy (SEM) is indispensable in modern materials science, enabling high-resolution imaging across a wide range of structural, chemical, and functional investigations. However, SEM imaging remains constrained by…
Modelling MEMS involves a variety of software tools that deal with the analysis of complex geometrical structures and the assessment of various interactions among different energy domains and components. Moreover, the MEMS market is growing…
Automated front-end engineering drastically reduces development cycles and minimizes manual coding overhead. While Generative AI has shown promise in translating designs to code, current solutions often produce monolithic scripts, failing…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
The discipline of Software Engineering (SE) allows students to understand specific concepts or problems while designing software. Empowering students with the necessary knowledge and skills for the software industry is challenging for…
While memory corruption bugs stemming from the use of unsafe programming languages are an old and well-researched problem, the resulting vulnerabilities still dominate real-world exploitation today. Various mitigations have been proposed to…
Modeling and simulation (M&S) has revolutionized the way modern engineered products are designed, tested and evaluated. Yet modeling and simulation is much less frequently applied in the study of natural biological and active matter…
Multi-access edge computing (MEC) is capable of meeting the challenging requirements of next-generation networks, e.g., 6G, as a benefit of providing computing and caching capabilities in the close proximity of the users. However, the…