A unified Python framework integrates DFTB+ simulation, Bayesian GNNs, and GPT/GA generators to predict and design acrylate polymers with targeted polarizability, validated only on internal DFTB-derived data.
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PolyGraphPy: A unified Python framework for atomistic simulation and machine learning-driven polymer design
A unified Python framework integrates DFTB+ simulation, Bayesian GNNs, and GPT/GA generators to predict and design acrylate polymers with targeted polarizability, validated only on internal DFTB-derived data.