[astro-ph.GA] The interpretation of interstellar aromatic infrared bands (AIBs) relies on reference spectral libraries, but the chemical space covered by existing databases remains incomplete relative to the vast structural diversity […]
![Overview of the ML-DH framework. Top: Training stage, using DFT energies, forces, and dipoles to train the NNFF and EPNN. Bottom: Prediction stage, yielding IR spectra via NNFF optimization, normal mode analysis, and EPNN dipole derivatives.-- [astro-ph.GA]](https://i0.wp.com/astrobiology.com/wp-content/uploads/2026/10/A-machine.png?resize=1200%2C719&ssl=1)
[astro-ph.GA] The interpretation of interstellar aromatic infrared bands (AIBs) relies on reference spectral libraries, but the chemical space covered by existing databases remains incomplete relative to the vast structural diversity […]