Pradip Si's repositories
scientific-visualization-book
An open access book on scientific visualization using python and matplotlib
AlphaCrystal
AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction
ase
Atomic Simulation Environment - mirror of https://gitlab.com/ase/ase
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
CIGIN
AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
deep-learning-with-python-notebooks
Jupyter notebooks for the code samples of the book "Deep Learning with Python"
dl-chem-101
Example implementations of common machine learning projects in chemistry.
dmol-book
Deep learning for molecules and materials book
LaPreprint
đź“ť A nicely formatted LaTeX preprint template
geometric-gnns
List of Geometric GNNs for 3D atomic systems
handson-ml3
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
ipython-wiki
manual mirror of ipython-wiki for discussion.
MatDeepLearn
MatDeepLearn, package for graph neural networks in materials chemistry
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
mdtraj
An open library for the analysis of molecular dynamics trajectories
ML-Notebooks
:fire: Machine Learning Notebooks
mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
mlreview_notebooks
Jupyter notebooks for "A high-bias, low-variance introduction to Machine Learning for physicists"
MolecularNodes
Toolbox for molecular animations in Blender, powererd by Geometry Nodes.
practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
pradipchm.github.io
Minimal Mistakes GitHub Pages site starter.
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
pytorch-deep-learning
Materials for the Learn PyTorch for Deep Learning: Zero to Mastery course.
SuperCellGenerator
Tool for setting up molecular crystal super cell from cif files
useful_rdkit_utils
Some useful RDKit functions
valsson-group.github.io
Valsson Research Group at UNT - Website
workshop-july-2022
Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022