PolyGraphPy: A unified Python framework for atomistic simulation and machine learning-driven polymer design
Polymers are indispensable materials with daily applications ranging from electronics to medicine, owing to their versatility, which can be tailored by adjusting their chemical composition and architecture. The design space for these compounds is vast and governed by factors such as monomer classes, copolymer configura...
João G. C. S. Duarte, Shruti Venkatram, Morgan Cencer et al.
· Computational Materials Scie... · 0 citations