Related papers: ChemXSeer Digital Library Gaussian Search
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…
Qualitative structure-activity relationship (QSAR) is important for drug discovery and offers valuable insights into the biological interactions of potential drug candidates. It has been demonstrated that QSAR can be accurately predicted by…
This paper studies the problem of estimating physical properties (system identification) through visual observations. To facilitate geometry-aware guidance in physical property estimation, we introduce a novel hybrid framework that…
We present a comparative overview of existing laser beam profiling methods. We compare the the knife-edge, scanning slit, and pin-hole methods. Data is presented in a comparative fashion. We also elaborate on the use of CCD profiling…
Analysis of XRD diffraction patterns is one of the keystones of materials science and materials research. With the advancement of data-driven methods for materials design, candidate materials can be quickly screened for the study of a…
In this paper, we describe a multi-modal search system designed to search old archaeological books and reports. This corpus is digitally available as scanned PDFs, but varies widely in the quality of scans. Our pipeline, designed for…
Non-Gaussian states are essential resources in quantum information processing. In this work, we investigate methods for quantifying bosonic non-Gaussianity in many-body systems. Building on recent theoretical insights into the…
The Gaussian kernel is a very popular kernel function used in many machine learning algorithms, especially in support vector machines (SVMs). It is more often used than polynomial kernels when learning from nonlinear datasets, and is…
Gravitationally lensed (GL) quasars are brighter than their unlensed counterparts and produce images with distinctive morphological signatures. Past searches and target selection algorithms, in particular the Sloan Quasar Lens Search…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
Scientists always look for the most accurate and relevant answer to their queries on the scholarly literature. Traditional scholarly search systems list documents instead of providing direct answers to the search queries. As data in…
An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important features for large-scale data analysis and machine learning…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Gaussian boson sampling (GBS) is not only a feasible protocol for demonstrating quantum computational advantage, but also mathematically associated with certain graph-related and quantum chemistry problems. In particular, it is proposed…
Scatterplots are one of the simplest and most commonly-used visualizations for understanding quantitative, multidimensional data. However, since scatterplots only depict two attributes at a time, analysts often need to manually generate and…
We propose PixelGaussian, an efficient feed-forward framework for learning generalizable 3D Gaussian reconstruction from arbitrary views. Most existing methods rely on uniform pixel-wise Gaussian representations, which learn a fixed number…
We review Grover's algorithm by means of a detailed geometrical interpretation and a worked out example. Some basic concepts of Quantum Mechanics and quantum circuits are also reviewed. This work is intended for non-specialists which have…
Many web-search queries serve as the beginning of an exploration of an unknown space of information, rather than looking for a specific web page. To answer such queries effec- tively, the search engine should attempt to organize the space…
The study of quantum computation has been motivated by the hope of finding efficient quantum algorithms for solving classically hard problems. In this context, quantum algorithms by local adiabatic evolution have been shown to solve an…
Querying over XML elements using keyword search is steadily gaining popularity. The traditional similarity measure is widely employed in order to effectively retrieve various XML documents. A number of authors have already proposed…