
PiNN
 Referenced in 1 article
[sw30601]
 PiNN: A Python Library for Building Atomic Neural Networks of Molecules and Materials. Atomic neural ... established BehlerParrinello highdimensional neural network potential. These implementations were tested using datasets ... tensor calculations and interfaces to both the Atomic Simulation Environment and a development version...

SchNetPack
 Referenced in 3 articles
[sw25772]
 SchNetPack allows to efficiently apply the neural networks to large datasets with millions of reference ... Finally, SchNetPack provides an interface to the Atomic Simulation Environment in order to make trained ... that are not yet familiar with neural networks...

DeepVS
 Referenced in 4 articles
[sw16458]
 based virtual screening. The introduced deep neural network, DeepVS, uses the output of a docking ... relevant features from basic data such as atom and amino acid types obtained from protein...

SPARTA+
 Referenced in 1 article
[sw15078]
 trained neural network yields rapid chemical shift prediction for backbone and 13Cβ atoms, with standard...

TUNE
 Referenced in 1 article
[sw35757]
 protein sequence–structure compatibility. An artificial neural network model is trained to predict compatibility ... those of pseudoenergy functions with atom level structural descriptions, better than the two functions ... source code of our neural network model is available at http://mathbio.nimr.mrc.ac.uk/ kxlin...

ML4Chem
 Referenced in 1 article
[sw32468]
 implementation, deployment, and reproducibility of atomcentered models. This module is composed of six core ... easiness of use with demonstrations utilizing neural networks and kernel ridge regression algorithms...

Coq
 Referenced in 1807 articles
[sw00161]
 Coq is a formal proof management system. It...

DRAGON
 Referenced in 15 articles
[sw00220]
 Dragon is an application for the calculation of...

GAP
 Referenced in 2876 articles
[sw00320]
 GAP is a system for computational discrete algebra...

Gerris
 Referenced in 271 articles
[sw00341]
 Gerris is a Free Software program for the...

hypre
 Referenced in 272 articles
[sw00426]
 hypre is a software library for the solution...

Isabelle
 Referenced in 611 articles
[sw00454]
 Isabelle is a generic proof assistant. It allows...

LAPACK
 Referenced in 1642 articles
[sw00503]
 LAPACK is written in Fortran 90 and provides...

Macaulay2
 Referenced in 1692 articles
[sw00537]
 Macaulay2 is a software system devoted to supporting...

Maple
 Referenced in 5124 articles
[sw00545]
 The result of over 30 years of cutting...

Mathematica
 Referenced in 5957 articles
[sw00554]
 Almost any workflow involves computing results, and that...

Matlab
 Referenced in 12309 articles
[sw00558]
 MATLAB® is a highlevel language and interactive...

NAG
 Referenced in 417 articles
[sw00610]
 Produced by experts for use in a variety...

nauty
 Referenced in 561 articles
[sw00611]
 graphtheoretic program NAUTY: nauty is a program...

R
 Referenced in 8601 articles
[sw00771]
 R is a language and environment for statistical...