Related papers: HTESP (High-throughput electronic structure packag…
The study group on data preservation in high energy physics, DPHEP, is moving to a new collaboration structure, which will focus on the implementation of preservation projects, such as those described in the group's large scale report…
The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design. However, the large size…
The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top of permanent porosity and exceptionally high surface area.…
Access to previous results is of paramount importance in the scientific process. Recent progress in information management focuses on building e-infrastructures for the optimization of the research workflow, through both policy-driven and…
Context. Inferring spectral parameters from X-ray data is one of the cornerstones of high-energy astrophysics, and is achieved using software stacks that have been developed over the last twenty years and more. However, as models get more…
We present a new use of Answer Set Programming (ASP) to discover the molecular structure of chemical samples based on the relative abundance of elements and structural fragments, as measured in mass spectrometry. To constrain the…
This white paper suggests posing a "grand challenge" to the HEP instrumentation community, i.e. the aggressive development of additive manufacturing, also known as 3D-printing, for the production of particle detectors in collaboration with…
Retrieval-augmented code generation often conditions the decoder on large retrieved code snippets. This ties online inference cost to repository size and introduces noise from long contexts. We present Hierarchical Embedding Fusion (HEF), a…
As a machine-learned potential, the neuroevolution potential (NEP) method features exceptional computational efficiency and has been successfully applied in materials science. Constructing high-quality training datasets is crucial for…
In modern-day astronomy, near-infrared, optical, and ultraviolet spectroscopy are indispensable for studying a wide range of phenomena, from measuring black hole masses to analyzing chemical abundances in stellar atmospheres. However,…
Answer Set Programming (ASP) is a declarative programming language used for modeling and solving complex combinatorial problems. It has been successfully applied to a number of different realworld problems. However, learning its usage can…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
A flexible and highly-extensible data assimilation testing suite, named DATeS, is described in this paper. DATeS aims to offer a unified testing environment that allows researchers to compare different data assimilation methodologies and…
Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…
Higher-order exceptional points (EPs) in optical structures enable ultra-sensitive responses to perturbations. However, previous investigations on higher-order EPs have predominantly focused on coupled systems, leaving their fundamental…
High-Level Synthesis (HLS) tools are widely adopted in FPGA-based domain-specific accelerator design. However, existing tools rely on fixed optimization strategies inherited from software compilations, limiting their effectiveness.…
High-Entropy Materials are composed of multiple elements on comparatively simpler lattices. Due to the multicomponent nature of such materials, the atomic scale sampling is computationally expensive due to the combinatorial complexity. We…
The simulation and analysis of High Energy Physics experiments require a realistic simulation of the detector material and its distribution. The challenge is to describe all active and passive parts of large scale detectors like ATLAS in…
In recent years, Fully Homomorphic Encryption (FHE) has undergone several breakthroughs and advancements, leading to a leap in performance. Today, performance is no longer a major barrier to adoption. Instead, it is the complexity of…