相关论文: MOLS 2.0: Software Package for Peptide Modelling a…

PolyMAPS is an open-source library that helps researchers to initialize LAMMPS molecular dynamics simulations. It introduces an integrated workflow by combining preparation, launching, visualization, and analysis into a single Jupyter…

The main goal of this document is to help the research community to understand the basic concepts of software distribution: Free software, Open source software, licenses. This document also includes a procedure for research software and…

We present an open source software package SpectroLab a Matlab-based tool developed in 2018 for the analysis of spectroscopic data. In this package, there are tools for derivative analysis, stacked energy contours, stacked plots for theory,…

Molybdenum disulfide (MoS$_2$) is one of the most broadly utilized solid lubricants with a wide range of applications, including but not limited to those in the aerospace/space industry. Here we present a focused review of solid lubrication…

This is a companion Focus Demonstration article to the PyMUSE python package, demonstrating its usage and utilities for VLT/MUSE data analysis, that include a wide range of options for spectra extractions, the creation of different types of…

Recently, many software tools have been developed to perform quantification in LC-MS analyses. However, most of them are specific to either a quantification strategy (e.g. label-free or isotopic labelling) or a mass-spectrometry system…

The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or…

SOL is an open-source library for scalable online learning algorithms, and is particularly suitable for learning with high-dimensional data. The library provides a family of regular and sparse online learning algorithms for large-scale…

Soft-robot designs are manifold, but only a few are publicly available. Often, these are only briefly described in their publications. This complicates reproduction, and hinders the reproducibility and comparability of research results. If…

Crosslinking mass spectrometry (Crosslinking MS) has substantially matured as a method over the last two decades through parallel development in multiple labs, demonstrating its applicability for protein structure determination,…

The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing well compared to other electronic…

We survey some general-purpose symbolic software packages that implement algorithms from enumerative and analytic combinatorics. Software for the following areas is covered: basic combinatorial objects, symbolic combinatorics, P\'olya…

See chem-ph/9505003.

The comparison of computer generated protein structural models is an important element of protein structure prediction. It has many uses including model quality evaluation, selection of the final models from a large set of candidates or…

The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…

SModelS is a tool for the automatic interpretation of simplified-model results from the LHC. Version 1.0 of the code is now publicly available. This document provides a quick user guide for installing and running SModelS v1.0.

Proteins play crucial roles in every cellular process by interacting with each other, with nucleic acids, metabolites, and other molecules. The resulting assemblies can be very large and intricate and pose challenges to experimental…

Semi-supervised classification leverages both labeled and unlabeled data to improve predictive performance, but existing software support remains fragmented across methods, learning settings, and data modalities. We introduce ModSSC, an…

The common exact diagonalization-based techniques to solving tight-binding models suffer from O(N^2) and O(N^3) scaling with respect to model size in memory and CPU time, hindering their applications in large tight-binding models. On the…

We introduce SciWING, an open-source software toolkit which provides access to pre-trained models for scientific document processing tasks, inclusive of citation string parsing and logical structure recovery. SciWING enables researchers to…