Transfer Learning for Predictive Molecular Simulations: Data-Efficient Potential Energy Surfaces at CCSD(T) Accuracy
Accurate potential energy surfaces (PESs) are critical for predictive molecular simulations. However, obtaining a PES at the highest levels of quantum chemical accuracy, such as CCSD(T), becomes computationally infeasible as molecular size increases. This work presents CCSD(T)-quality PESs using dat...
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2025
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