2 papers
physics.chem-ph2025
Convex envelope method for T, p flash calculations for mixtures with an arbitrary number of components and arbitrary aggregate states
Quirin Göttl, Natalie Rosen, Jakob Burger
flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical pro…
cs.LG2025
GraphXForm: Graph transformer for computer-aided molecular design
Jonathan Pirnay, Jan G. Rittig, Alexander B. Wolf +4
Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networ…