8 citations · 11 across the 4 of their papers we have counts for
4 papers
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…
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…
Deep reinforcement learning uncovers processes for separating azeotropic mixtures without prior knowledge
Quirin Göttl, Jonathan Pirnay, Jakob Burger +1
Process synthesis in chemical engineering is a complex planning problem due to vast search spaces, continuous parameters and the need for generalization. Deep reinforcement learnin…
Policy-Based Self-Competition for Planning Problems
Jonathan Pirnay, Quirin Göttl, Jakob Burger +1
AlphaZero-type algorithms may stop improving on single-player tasks in case the value network guiding the tree search is unable to approximate the outcome of an episode sufficientl…