activity
20212026
most citedGraph Neural Networks for Temperature-Dependent Activity Coefficient Prediction of Solutes in Ionic Liquids

84 citations · 277 across the 26 of their papers we have counts for

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5 papers · 1 filter

cs.LG2025

End-to-End Reinforcement Learning of Koopman Models for eNMPC of an Air Separation Unit

Daniel Mayfrank, Kayra Dernek, Laura Lang +2

With our recently proposed method based on reinforcement learning (Mayfrank et al. (2024), Comput. Chem. Eng. 190), Koopman surrogate models can be trained for optimal performance…

physics.chem-ph2025

DeepEOSNet: Capturing the dependency on thermodynamic state in property prediction tasks

Jan Pavšek, Alexander Mitsos, Manuel Dahmen +2

We propose a machine learning (ML) architecture to better capture the dependency of thermodynamic properties on the independent states. When predicting state-dependent thermodynami…

physics.chem-ph2025

Molecular Machine Learning in Chemical Process Design

Jan G. Rittig, Manuel Dahmen, Martin Grohe +2

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing h…

math.OC2025

Accelerating Deterministic Global Optimization via GPU-parallel Interval Arithmetic

Hongzhen Zhang, Tim Kerkenhoff, Neil Kichler +4

Spatial Branch and Bound (B&B) algorithms are widely used for solving nonconvex problems to global optimality, yet they remain computationally expensive. Though some works have bee…

cs.LG2025

Sample-Efficient Reinforcement Learning of Koopman eNMPC

Daniel Mayfrank, Mehmet Velioglu, Alexander Mitsos +1

Reinforcement learning (RL) can be used to tune data-driven (economic) nonlinear model predictive controllers ((e)NMPCs) for optimal performance in a specific control task by optim…