2 papers
physics.chem-ph2026
ChemFlow:A Hierarchical Neural Network for Multiscale Representation Learning in Chemical Mixtures
Jinming Fan, Chao Qian, Wilhelm T. S. Huck +2
Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of in…
q-bio.MN2025
Modelling Chemical Reaction Networks using Neural Ordinary Differential Equations
Anna C. M. Thöni, William E. Robinson, Yoram Bachrach +2
In chemical reaction network theory, ordinary differential equations are used to model the temporal change of chemical species concentration. As the functional form of these ordina…