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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…
cs.LG2024
SetPINNs: Set-based Physics-informed Neural Networks
Mayank Nagda, Phil Ostheimer, Thomas Specht +5
Physics-Informed Neural Networks (PINNs) solve partial differential equations using deep learning. However, conventional PINNs perform pointwise predictions that neglect dependenci…