11 papers
Automated Batch Distillation Process Simulation for a Large Hybrid Dataset for Deep Anomaly Detection
Jennifer Werner, Justus Arweiler, Indra Jungjohann +4
Anomaly detection (AD) in chemical processes based on deep learning offers significant opportunities but requires large, diverse, and well-annotated training datasets that are rare…
CHAOS -- A Consistent Large-scale Database for Sigma-Profiles and Other Molecular Descriptors
Dominik Gond, Justus Arweiler, Thomas Specht +2
Sigma-profiles obtained from quantum-chemical calculations are key molecular descriptors for solvent selection, thermodynamic modeling, and data-driven molecular design. However, e…
Thermodynamically consistent machine learning model for excess Gibbs energy
Marco Hoffmann, Thomas Specht, Quirin Göttl +4
The excess Gibbs energy plays a central role in chemical engineering and chemistry, providing a basis for modeling thermodynamic properties of liquid mixtures. Predicting the exces…
Formally Exploring Time-Series Anomaly Detection Evaluation Metrics
Dennis Wagner, Arjun Nair, Billy Joe Franks +24
Undetected anomalies in time series can trigger catastrophic failures in safety-critical systems, such as chemical plant explosions or power grid outages. Although many detection m…
DiffStyleTS: Diffusion Model for Style Transfer in Time Series
Mayank Nagda, Phil Ostheimer, Justus Arweiler +13
Style transfer combines the content of one signal with the style of another. It supports applications such as data augmentation and scenario simulation, helping machine learning mo…
Superstudent intelligence in thermodynamics
Rebecca Loubet, Pascal Zittlau, Marco Hoffmann +6
In this short note, we report and analyze a striking event: OpenAI's large language model o3 has outwitted all students in a university exam on thermodynamics. The thermodynamics e…