233 citations · 488 across the 11 of their papers we have counts for
4 papers · 1 filter
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…
Orbital-Free Density Functional Theory with Continuous Normalizing Flows
Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT,…
Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
R. A. Vargas-Hernández, K. Jorner, R. Pollice +1
Semi-empirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semi-empirical model stil…
Gaussian Processes with Spectral Delta kernel for higher accurate Potential Energy surfaces for large molecules
Rodrigo A. Vargas-Hernández, Jake R. Gardner
The interpolation of high-dimensional potential energy surfaces (PESs) is commonly done with physically-inspired deep-neural network models. In this work, we illustrate that Gaussi…