Pinned Repositories
bubbleplot
Bubble charts
bxde
A collection of scripts for molecular dynamics simulations with BXD in energy space in 2D and 3D systems.
isopentane_paper_si
Supporting information for the publication about sampling of potential energy surfaces with VR and constrained MD.
MolBot
Recurrent Neural Networks for Drug Discovery
qml
QML: Quantum Machine Learning
qml_scripts
Random collection of QML scripts
REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
tf_hackathon
TensorFlow workshop for the Centre for Computational Chemistry
useful_algorithms
Learning common data structures and algorithms
SilviaAmAm's Repositories
SilviaAmAm/qml_scripts
Random collection of QML scripts
SilviaAmAm/acsf_testing
SilviaAmAm/Aglaia
SilviaAmAm/aglaia_tests
SilviaAmAm/Bayesian-Analysis-with-Python
Bayesian Analysis with Python by Packt
SilviaAmAm/BXDinPlumed
SilviaAmAm/gp_regression_tutorials
SilviaAmAm/machine_learning_examples
A collection of machine learning examples and tutorials.
SilviaAmAm/Notebooks
Useful notebooks for data processing
SilviaAmAm/openMMPlumedBXD
SilviaAmAm/plumed2
Development version of plumed 2
SilviaAmAm/SchNet
SchNet - a deep learning architecture for quantum chemistry
SilviaAmAm/trainingNN
A repository containing scripts used for training the neural network