Differentiable Thermodynamic Phase-Equilibria for Machine Learning
Accurate prediction of phase equilibria remains a central challenge in chemical engineering. Physics-consistent machine learning methods that incorporate thermodynamic structure into neural networks have recently shown strong performance for activity-coefficient modeling. However, extending such approaches to equilibrium data arising from an extremum principle, such as liquid-liquid equilibria, remains difficult. Here we present DISCOMAX, a differentiable algorithm for phase-equilibrium calculation that guarantees thermodynamic consistency at both training and inference, only subject to a user-specified discretization. The method combines discrete enumeration of feasible phase states with...
| Authors | Karim K. Ben Hicham, Moreno Ascani, Jan G. Rittig et al. |
|---|---|
| Primary category | cs.LG |
| Published | 11 March 2026 |
| Last updated at source | 17 August 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.