Related papers: C2x: a tool for visualisation and input preparatio…
Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a…
On behalf of the development team, I review the capabilities of the BAGEL program package in this article. BAGEL is a newly-developed full-fledged program package for electronic-structure computation in quantum chemistry, which is released…
Software vulnerabilities are a challenge in cybersecurity. Manual security patches are often difficult and slow to be deployed, while new vulnerabilities are created. Binary code vulnerability detection is less studied and more complex…
We introduce a novel approach to automatically synthesize a mathematical representation of the control algorithms implemented in industrial cyber-physical systems (CPS), given the embedded system binary. The output model can be used by…
We present a new Python library called vaex, to handle extremely large tabular datasets, such as astronomical catalogues like the Gaia catalogue, N-body simulations or any other regular datasets which can be structured in rows and columns.…
CG-Kit is a new code generation toolkit that we propose as a solution for portability and maintainability for scientific computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of…
DataPix4 (Data Acquisition for Timepix4 Applications) is a new C++ framework for the management of Timepix4 ASIC, a multi-purpose hybrid pixel detector designed at CERN. Timepix4 consists of a matrix of 448x512 pixels that can be connected…
In this report, we introduce DocXChain, a powerful open-source toolchain for document parsing, which is designed and developed to automatically convert the rich information embodied in unstructured documents, such as text, tables and…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
Coherent parity check (CPC) codes are a new framework for the construction of quantum error correction codes that encode multiple qubits per logical block. CPC codes have a canonical structure involving successive rounds of bit and phase…
Binary embeddings provide efficient and powerful ways to perform operations on large scale data. However binary embedding typically requires long codes in order to preserve the discriminative power of the input space. Thus binary coding…
Continuous-variable (CV) quantum information processing is a promising candidate for large-scale fault-tolerant quantum computation. However, analysis of CV quantum process relies mostly on direct computation of the evolution of operators…
Generative models for materials have achieved strong performance on periodic bulk crystals, yet their ability to generalize across scale transitions to finite nanostructures remains largely untested. We introduce Crystal-to-Nanoparticle…
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and…
Inversions of airborne EM data are often an iterative process, not only requiring that the researcher be able to explore the impact of changing components such as the choice of regularization functional or model parameterization, but also…
Contrastive vision-language models such as CLIP have demonstrated strong performance across a wide range of multimodal tasks by learning from aligned image-text pairs. However, their ability to handle complex, real-world web documents…
As state-of-the-art quantum computers are capable of running increasingly complex algorithms, the need for automated methods to design and test potential applications rises. Equivalence checking of quantum circuits is an important, yet…
Convex polyhedral abstractions of logic programs have been found very useful in deriving numeric relationships between program arguments in order to prove program properties and in other areas such as termination and complexity analysis. We…
Knowledge of the input format of binary executables is important for finding bugs and vulnerabilities, such as generating data for fuzzing or manual reverse engineering. This paper presents an algorithm to recover the structure and semantic…
Modern software typically performs more than one functionality. These functionalities or features are not always organized in a way for modules representing these features to be used individually. Many software engineering approaches like…