Related papers: HTESP (High-throughput electronic structure packag…
High-level synthesis (HLS) is a design flow that leverages modern language features and flexibility, such as complex data structures, inheritance, templates, etc., to prototype hardware designs rapidly. However, exploring various design…
RECIPE (REliable power and time-ConstraInts-aware Predictive management of heterogeneous Exascale systems) is a recently started project funded within the H2020 FETHPC programme, which is expressly targeted at exploring new High-Performance…
High utility sequential pattern mining (HUSPM) aims to mine all patterns that yield a high utility (profit) in a sequence dataset. HUSPM is useful for several applications such as market basket analysis, marketing, and website clickstream…
This note introduces CutLang, a domain specific language that aims to provide a clear, human readable way to define analyses in high energy particle physics (HEP) along with an interpretation framework of that language. A proof of principle…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
High-Performance Computing (HPC) platforms enable scientific software to achieve breakthroughs in many research fields such as physics, biology, and chemistry, by employing Research Software Engineering (RSE) techniques. These include 1)…
We present a software framework for statistical data analysis, called HistFitter, that has been used extensively by the ATLAS Collaboration to analyze big datasets originating from proton-proton collisions at the Large Hadron Collider at…
Heterogeneous computing systems, which combine general-purpose processors with specialized accelerators, are increasingly important for optimizing the performance of modern applications. A central challenge is to decide which parts of an…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
Detecting sets of relevant patterns from a given dataset is an important challenge in data mining. The relevance of a pattern, also called utility in the literature, is a subjective measure and can be actually assessed from very different…
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…
Embedding benchmarks like MTEB report a single score per model, implicitly treating robustness as a static, scalar property. We argue that embedding robustness is multidimensional, since models respond differently to different types of…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
Fast, incremental evolution of physics instrumentation raises the question of efficient software abstraction and transferability of algorithms across similar technologies. This contribution aims to provide an answer by introducing Track…
Embedded systems continue to rapidly proliferate in diverse fields, including medical devices, autonomous vehicles, and more generally, the Internet of Things (IoT). Many embedded systems require application-specific hardware components to…
Text-to-Graph extraction aims to automatically extract information graphs consisting of mentions and types from natural language texts. Existing approaches, such as table filling and pairwise scoring, have shown impressive performance on…
Measuring the confidence of AI models is critical for safely deploying AI in real-world industrial systems. One important application of confidence measurement is information extraction from scanned documents. However, there exists no…
Analysis on HEP data is an iterative process in which the results of one step often inform the next. In an exploratory analysis, it is common to perform one computation on a collection of events, then view the results (often with…
Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However, current search methods assume the sufficiency of reaching…
PEPit is a Python package aiming at simplifying the access to worst-case analyses of a large family of first-order optimization methods possibly involving gradient, projection, proximal, or linear optimization oracles, along with their…