RadonPy is a Python library to automate physical property calculations for polymer informatics.
Pytorch differentiable molecular dynamics
#计算机科学#Protein order and disorder data for Keras, Tensor Flow and Edward frameworks with automated update cycle made for continuous learning applications.
#计算机科学#Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
#计算机科学#polyGNN is a Python library to automate ML model training for polymer informatics.
A framework for conducting polymer reference interaction site model (PRISM) calculations
#计算机科学#The Block Copolymer Phase Behavior Database (BCDB)
Python code that can be used to analyze molecular dynamics simulations of proteins/polymers solvated in water. The first and second hydration shells are calculated, the molecular volume, the partial m...
LAMMPS tutorials for both beginners and advanced users: the ebook
