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Author:
Miguel Martínez Fernández, Susana García Abellán, David Dalmau Ginesta, Juan V. Alegre Requena
License:
MIT
Summary:
Active Learning Molecular Selection
Latest version:
1.0.0
Required dependencies:
aqme
|
botorch
|
gpytorch
|
idaes-pse
|
ipykernel
|
ipython
|
ipywidgets
|
jinja2
|
joypy
|
kneed
|
lxml
|
matplotlib
|
mordred
|
numpy
|
ordered-set
|
pandas
|
pareto
|
pca
|
pdfplumber
|
plotly
|
pymoo
|
rdkit
|
robert
|
scikit_learn
|
scipy
|
seaborn
|
sympy
|
torch
|
tqdm
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