MOLPIPx: an end-to-end differentiable package for permutationally invariant polynomials in Python and Rust

Manuel S. Drehwald, Asma Jamali, Rodrigo A. Vargas-Hernández

In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate Permutationally Invariant Polynomials (PIPs) with modern machine learning frameworks, enablin…