Understanding the thermodynamic stability and metastability of materials can help us to, for
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …

Chemical engineers rely on models for design, research, and daily decision-making, often
with potentially large financial and safety implications. Previous efforts a few decades ago to …

Fuel is the lifeblood of the aviation industry. The pressing need to reduce carbon emissions
calls for the adoption of sustainable aviation fuels (SAFs) as a feasible alternative …

Enthalpies of formation and reaction are important thermodynamic properties that have a
crucial impact on the outcome of chemical transformations. Here we implement the …

Many challenges persist in develo** accurate computational models for predicting
solvation free energy (Δ G sol). Despite recent developments in Machine Learning (ML) …

A set of 58 group additivity values (GAV) for the calculation of the heat of formation is derived
from an extensive and accurate database of 192 ab initio heats of formation. The ab initio …

Predictive models based on graph neural network (GNN) have attracted increasing interest
in quantitative structure-property relation (QSPR) modeling of organic species including …

Chemical substances are essential in all aspects of human life, and understanding their
properties is essential for develo** chemical systems. The properties of chemical species …

In a recent article in this journal, van Gerwen et al (2022 Mach. Learn.: Sci. Technol. 3
045005) presented a kernel ridge regression model to predict reaction barrier heights. Here …

Chemical engineers' formulation, development, and stance processes all heavily rely on
models. The physical and economic consequences of these decisions can have disastrous …