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solvatum Public
Forked from hille721/solvatumSolv@TUM - The Solvation Free Energy Database
TeX Creative Commons Attribution Share Alike 4.0 International UpdatedMar 31, 2024 -
wandb_examples Public
Forked from wandb/examplesExample deep learning projects that use wandb's features.
Jupyter Notebook UpdatedSep 26, 2022 -
gvp-pytorch Public
Forked from drorlab/gvp-pytorchGeometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
Python Other UpdatedSep 16, 2022 -
CoarseGrainingVAE Public
Geometric super-resolution for molecular geometries
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GenerativeCG Public
Code for paper Generative Coarse-Graining of Molecular Conformations
2 UpdatedDec 8, 2021 -
ca2all Public
simple script which uses modeller to rebuild ca only protein models to all atom structures
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ChIRo Public
Forked from keiradams/ChIRoPublic Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
Python MIT License UpdatedOct 20, 2021 -
xyz2mol Public
Forked from jensengroup/xyz2molConverts an xyz file to an RDKit mol object
Python MIT License UpdatedJun 30, 2021 -
awesome-math Public
Forked from rossant/awesome-mathA curated list of awesome mathematics resources
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ML4MolEng Public
Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
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molecular-VAE Public
Forked from topazape/molecular-VAEImplementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
Python The Unlicense UpdatedMar 28, 2021 -
the-incredible-pytorch Public
Forked from ritchieng/the-incredible-pytorchThe Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.
MIT License UpdatedJan 26, 2021 -
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mlcov Public
Everyone was simulating epidemic spread back then, I was too
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mldl-md-dynamics Public
Forked from sha256feng/mldl-md-dynamicsA repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
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neuralCT Public
Forked from li012589/neuralCTPytorch implement of the paper Neural Canonical Transformation with Symplectic Flows
Jupyter Notebook Apache License 2.0 UpdatedOct 25, 2019 -
geomConvert Public
Forked from robashaw/geomConvertA python utility to convert between XYZ and Z-matrix geometries.
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openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedMay 8, 2019 -
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jarzynski Public
Forked from sandeshkalantre/jarzynskiSimulations based on Jarzynski's inequality for an Advanced Statistical Physics course
Jupyter Notebook MIT License UpdatedNov 1, 2017 -
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GaussianBeamVI Public
A handy tool to visualize Gaussian beam propagation through lenses
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eng-england Public
Forked from footballcsv/englandFootball data for England (and Wales) incl. English Premier League, The Football League (Championship, League One, League Two), Football Conference etc.
UpdatedAug 3, 2014