8 citations · 11 across the 4 of their papers we have counts for
3 papers · 1 filter
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…