CORDIS Project
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This project develops a framework that integrates machine learning with quantum and statistical mechanical modeling to enhance atomic-scale simulations. It aims to create an open-source software that allows seamless interaction among these methods, enabling accurate predictions for complex materials and drug-like molec…
Computer simulations of molecules and materials are undergoing a profound transformation.
Machine learning (ML) has become essential to extend the reach and increase the predictive power of atomic-scale modeling.
The potential of ML in association with quantum mechanical (QM) and statistical mechanical (SM) methods has been shown, but the link has been rather superficial, due to the complex, interdisciplinary effort needed to combine the three approaches.
Without full convergence, ML-powered sim…
ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
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