相关论文: MSGCorep: A package for corepresentations of magne…
We describe a fast and accurate method for estimation of the cosmic microwave background (CMB) anisotropy angular power spectrum --- Monte Carlo Apodised Spherical Transform EstimatoR. Originally devised for use in the interpretation of the…
The size of chemical compound space is too large to be probed exhaustively. This leads high-throughput protocols to drastically subsample and results in sparse and non-uniform datasets. Rather than arbitrarily selecting compounds, we…
More than 90\% of colorectal cancer is gradually transformed from colorectal polyps. In clinical practice, precise polyp segmentation provides important information in the early detection of colorectal cancer. Therefore, automatic polyp…
We describe a new parallel implementation, mplrs, of the vertex enumeration code lrs that uses the MPI parallel environment and can be run on a network of computers. The implementation makes use of a C wrapper that essentially uses the…
Accurate polyp segmentation in colonoscopy is essential for early colorectal cancer detection, yet real-world clinical environments pose persistent challenges such as motion blur, specular reflections, and illumination instability. Most…
Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual…
The symmetry-constrained response tensors on transport, optical, and electromagnetic effects are of central importance in condensed matter physics because they can guide experimental detections and verify theoretical calculations. These…
We give an explicit geometric way to build mixed-integer programming (MIP) formulations for unions of polyhedra. The construction is simply described in terms of spanning hyperplanes in an r-dimensional linear space. The resulting MIP…
A python library for the creation of MCNP6 input decks is described. The library supports geometry generation with automatic assignment of surface/facet numbers, cell numbers, transform numbers and material numbers along with MCNP Universes…
Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used…
The computational analysis of Mass Spectrometry Imaging (MSI) data aims at the identification of interesting mass co-localizations and the visualization of their lateral distribution in the sample, usually a tissue cross section. But as the…
Gaussian processes (GP) are a versatile tool in machine learning and computational science. We here consider the case of multi-output Gaussian processes (MOGP) and present low-rank approaches for efficiently computing the posterior mean of…
Many scientific applications opt for particles instead of meshes as their basic primitives to model complex systems composed of billions of discrete entities. Such applications span a diverse array of scientific domains, including molecular…
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized…
Exploiting symmetries in the numerical renormalization group (NRG) method significantly enhances performance by improving accuracy, increasing computational speed, and optimizing memory efficiency. Published codes focus on continuous…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions, yet have historically been discovered sporadically and generally been…
We show how the massive data compression algorithm MOPED can be used to reduce, by orders of magnitude, the number of simulated datasets that are required to estimate the covariance matrix required for the analysis of gaussian-distributed…
We present OGRe, a modern Mathematica package for tensor calculus, designed to be both powerful and user-friendly. The package can be used in a variety of contexts where tensor calculations are needed, in both mathematics and physics, but…
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always…