This was part of Uncertainty Quantification for Material Science and Engineering

Accelerated predictions of the sublimation enthalpy of organic materials with machine learning

Yifan Liu, Oak Ridge National Laboratory

Monday, April 21, 2025



Slides
Abstract: The sublimation enthalpy, Δ⁢Hsub, is a key thermodynamic parameter governing the phase transformation of a substance between its solid and gas phases. This transformation is at the core of many important materials' purification, deposition, and etching processes. While Δ⁢Hsub can be measured experimentally and estimated computationally, these approaches have their own different challenges. Here, we develop a machine learning (ML) approach to rapidly predict Δ⁢Hsub from data generated using density functional theory (DFT). We further demonstrate how combining ML and DFT methods with active learning can be efficient in exploring the materials space, expanding the coverage of the computed dataset, and systematically improving the ML predictive model of Δ⁢Hsub. With an error of ∼15 kJ/mol in instantaneous predictions of Δ⁢Hsub, the ML model developed in this work will be useful for the community.