Related papers: QDB: a new database of plasma chemistries and reac…
In strong electromagnetic fields, new plasma phenomena and applications emerge, whose modeling requires analytical theories and numerical schemes that I will develop in this thesis. Based on my new results of the classical plasma model, the…
We present qlbm, a Python software package designed to facilitate the development, simulation, and analysis of Quantum Lattice Boltzmann Methods (QBMs). qlbm is a modular framework that introduces a quantum component abstraction hierarchy…
Quantum chromodynamics (QCD) has yielded a vast literature spanning distinct phenomena. We construct a corpus of papers and build a generative model. This model holds promise for accelerating the capability of scientists to consolidate…
A fundamental question in the study of chemical reactions is how reactions proceed at a collision energy close to absolute zero. This question is no longer hypothetical: quantum degenerate gases of atoms and molecules can now be created at…
Prediction of complete step-by-step chemical reaction mechanisms (CRMs) remains a major challenge. Whereas the traditional approaches in CRM tasks rely on expert-driven experiments or costly quantum chemical computations, contemporary deep…
A quantum Matter-Photonics framework is adapted to help scrutinize chemical reaction mechanisms and used to explore a process mapped from chemical tree topological model. The chemical concept of bond knitting/breaking is reformulated via…
Error assessment for Approximate Query Processing (AQP) is a challenging problem. Bootstrap sampling can produce error assessment even when the population data distribution is unknown. However, bootstrap sampling needs to produce a large…
I describe some of the data management issues in lattice Quantum Chromodynamics calculations. I focus on the experience of the UKQCD collaboration. I describe an attempt to use a relational database to store part of the data produced by a…
Recent advancements in language models have started a new era of superior information retrieval and content generation, with embedding models playing an important role in optimizing data representation efficiency and performance. While…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
The application of quantum computing to data management has attracted growing interest, yet remains constrained by a limited understanding of how the physical behaviour of quantum devices relates to the structure and difficulty of database…
Database systems are widely used to store and query data. Test oracles have been proposed to find logic bugs in such systems, that is, bugs that cause the database system to compute an incorrect result. To realize a fully automated testing…
A new experimental technique for investigating characteristics of plasma generated with plasmotrons in electrophysical installations was proposed. The technique involves a simultaneous registration of both radiation spectra and images of…
We introduce 3DB: an extendable, unified framework for testing and debugging vision models using photorealistic simulation. We demonstrate, through a wide range of use cases, that 3DB allows users to discover vulnerabilities in computer…
Machine Learning Interatomic Potentials (MLIPs) are a highly promising alternative to force-fields for molecular dynamics (MD) simulations, offering precise and rapid energy and force calculations. However, Quantum-Mechanical (QM) datasets,…
We present an update on CRDB (https://lpsc.in2p3.fr/crdb), the cosmic-ray database for charged species. CRDB is based on MySQL, queried and sorted by jquery and table-sorter libraries, and displayed via PHP web pages through the AJAX…
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…
Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…
The paradigm that the primary amino acid sequence prescribes structure and thus function has for a long time been central to the understanding of protein science. Though the theory is supported by the behaviour of most structured proteins,…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…