Thread by @RoVargasHdz

Fresh!!
Fully differentiable Hückel model using #JAX.
i) We optimize the atom types for different molecular frameworks to find the molecule with the targeted property (HOMO-LUMO) 🧵 (1/3)
@kjelljorner @robpollice @A_Aspuru_Guzik @chemuoft
#compchem

ii) Parameter optimization a la machine learning for diff. molecular property, for example, polarizability
30% improvement with only 100 DFT training data.
🧵 (2/3)

#arxiv arxiv.org/abs/2211.16763 #github
(inverse molecular design)
github.com/RodrigoAVargas…
(parameter optimization)
github.com/RodrigoAVargas…
🧵 (3/3)