activity
20242026
most citedPrediction of Activity Coefficients by Similarity-Based Imputation using Quantum-Chemical Descriptors

4 citations · 4 across the 6 of their papers we have counts for

collaborators

6 papers

cs.LG2026

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…

physics.chem-ph2025

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…

cs.LG2025

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…

cs.LG2025

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…

cs.LG2025

Batch Distillation Data for Developing Machine Learning Anomaly Detection Methods

Justus Arweiler, Indra Jungjohann, Aparna Muraleedharan +5

Machine learning (ML) holds great potential to advance anomaly detection (AD) in chemical processes. However, the development of ML-based methods is hindered by the lack of openly…

physics.chem-ph2024★ 4 cited

Prediction of Activity Coefficients by Similarity-Based Imputation using Quantum-Chemical Descriptors

Nicolas Hayer, Thomas Specht, Justus Arweiler +3

In this work, we introduce a novel approach for predicting thermodynamic properties of binary mixtures, which we call the similarity-based method (SBM). The method is based on quan…