Related papers: QDB: a new database of plasma chemistries and reac…
Here we present CaosDB, a Research Data Management System (RDMS) designed to ensure seamless integration of inhomogeneous data sources and repositories of legacy data. Its primary purpose is the management of data from biomedical sciences,…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic…
Quantum plasma physics is a rapidly evolving research field with a very inter-disciplinary scope of potential applications, ranging from nano-scale science in condensed matter to the vast scales of astrophysical objects. The theoretical…
Although deep learning (DL) has already become a state-of-the-art technology for various data processing tasks, data security and computational overload problems often arise due to their high data and computational power dependency. To…
Recent advances in machine learning (ML) have accelerated progress in calibrating and operating quantum dot (QD) devices. However, most ML approaches rely on access to large, representative datasets designed to capture the full spectrum of…
Traditional DBMSs execute user- or application-provided SQL queries over relational data with strong semantic guarantees and advanced query optimization, but writing complex SQL is hard and focuses only on structured tables. Contemporary…
Categorization is necessary for many decision making tasks. However, the categorization process may interfere the decision making result and the law of total probability can be violated in some situations. To predict the interference effect…
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be able to treat ever larger molecules or…
In recent years, neural networks have shown impressive performance gains on long-standing AI problems, and in particular, answering queries from natural language text. These advances raise the question of whether they can be extended to a…
Accurately predicting chemical reactions is essential for driving innovation in synthetic chemistry, with broad applications in medicine, manufacturing, and agriculture. At the same time, reaction prediction is a complex problem which can…
We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000…
Quantum Molecular Dynamics (QMD) calculations of central collisions between heavy nuclei are used to study fragment production and the creation of collective flow. It is shown that the final phase space distributions are compatible with the…
In the decades, the general field of quantum computing has experienced remarkable progress since its inception. A plethora of researchers not only proposed quantum algorithms showing the power of quantum computing but also constructed the…
In this research, we have been constructing a large database of molecules by {\it ab initio} calculations. Currently, we have over 1.53 million entries of 6-31G* B3LYP optimized geometries and ten excited states by 6-31+G* TDDFT…
Low-temperature plasmas are partially ionized gases, where ions and neutrals coexist in a highly reactive environment. This creates a rich chemistry, which is often difficult to understand in its full complexity. In this work, we develop a…
Ultrarelativistic heavy ion collisions at the laboratory provide a unique chance to study quantum chromodynamics (QCD) under extreme temperature (${\approx}150\,\mathrm{MeV}$) and density (${\approx}1\,\mathrm{GeV}/\mathrm{fm}^3$)…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…