Publicly accessible learning resources and tools related to machine learning

Posted 2021-01-25 tanrong

Table 2 | Publicly accessible learning resources and tools related to machine learning

Name Description URL

General-purpose machine-learning frameworks

Caret Package for machine learning in R https://topepo.github.io/caret

Deeplearning4j Distributed deep learning for Java https://deeplearning4j.org

H2O.ai Machine-learning platform written in Java that can be imported as a Python or R library https://h2o.ai

Keras High-level neural-network API written in Python https://keras.io

Mlpack Scalable machine-learning library written in C++ https://mlpack.org

Scikit-learn Machine-learning and data-mining member of the scikit family of toolboxes built around the

SciPy Python library

http://scikit-learn.org

Weka Collection of machine-learning algorithms and tasks written in Java https://cs.waikato.ac.nz/ml/weka

Machine-learning tools for molecules and materials

Amp Package to facilitate machine learning for atomistic calculations https://bitbucket.org/andrewpeterson/amp

ANI Neural-network potentials for organic molecules with Python interface https://github.com/isayev/ASE_ANI

COMBO Python library with emphasis on scalability and eciency https://github.com/tsudalab/combo

DeepChem Python library for deep learning of chemical systems https://deepchem.io

GAP Gaussian approximation potentials http://libatoms.org/Home/Software

MatMiner Python library for assisting machine learning in materials science https://hackingmaterials.github.io/matminer

NOMAD Collection of tools to explore correlations in materials datasets https://analytics-toolkit.nomad-coe.eu

PROPhet Code to integrate machine-learning techniques with quantum-chemistry approaches https://github.com/biklooost/PROPhet

TensorMol Neural-network chemistry package https://github.com/jparkhill/TensorMol

(PDF) Machine learning for molecular and materials science. Available from: https://www.researchgate.net/publication/326608140_Machine_learning_for_molecular_and_materials_science [accessed Dec 06 2018].