JOSS Papers: molecular machine learning

All Papers
4113
 Published Papers
3746
 Active Papers
367
published Published 5 months ago

SPARC: An Automated Workflow Toolkit for Accelerated Active Learning of Reactive Machine Learning Interatomic Potentials

Python
@pfaendtner
10.21105/joss.09468
published Published 12 months ago

Polyatomic Complexes: A Software Framework for Topologically Accurate Representations of Molecules

Python
@rahulkhorana
10.21105/joss.08828
published Published about 1 year ago

AniSOAP: Machine Learning Representations for Coarse-grained and Non-spherical Systems

Python Jupyter Notebook Rust
@rosecers
10.21105/joss.07954
published Published over 1 year ago

<code>diverse-seq</code>: an application for alignment-free selecting and clustering biological sequences

Python Jupyter Notebook
@GavinHuttley
10.21105/joss.07765
published Published over 2 years ago

calorine: A Python package for constructing and sampling neuroevolution potential models

Python C++ Jupyter Notebook
@elindgren
10.21105/joss.06264
published Published about 3 years ago

Molearn: a Python package streamlining the design of generative models of biomolecular dynamics

Python
@degiacom
10.21105/joss.05523
published Published about 3 years ago

GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems

Python C++ C
@RayLei-TRI
10.21105/joss.05476
published Published about 3 years ago

AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification

Python C++ C G-code GAP
@ajmedford
10.21105/joss.05035
published Published over 5 years ago

nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials

M4 Python Fortran
@ryokbys
10.21105/joss.02768
published Published about 6 years ago

HOOMD-TF: GPU-Accelerated, Online Machine Learning in the HOOMD-blue Molecular Dynamics Engine

C++ Cuda Python
@RainierBarrett
10.21105/joss.02367
Displaying papers 1 - 10 of 11 in total

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ISSN 2475-9066