39 citations · 41 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2024★ 2 cited
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia +6
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principl…
physics.chem-ph2023★ 39 cited
Fully First-Principles Surface Spectroscopy with Machine Learning
Yair Litman, Jinggang Lan, Yuki Nagata +1
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous developme…