A modular PyTorch framework for developing physics-informed neural network surrogate models for chemical process modeling, simulation, and process systems engineering.
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Updated
Aug 1, 2026 - Python
A modular PyTorch framework for developing physics-informed neural network surrogate models for chemical process modeling, simulation, and process systems engineering.
Molecular Descriptors QM9 GNN
MLIP NequIP on the MD17 Dataset
TPSA-augmented QM9 GNN
QM7 Dataset Processing and Curation
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