New preprint on evaluating quantum‑chemical bonding descriptors impact in machine learning material properties
New preprint on evaluating quantum‑chemical bonding descriptors impact in machine learning material properties
We systematically demonstrate that quantum‑chemical bonding descriptors improve machine‑learning models and yield more accurate, interpretable predictions of bonding‑related material properties, including thermal conductivity.
Find the preprint here: https://arxiv.org/abs/2602.12109