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Sampling thermodynamic ensembles of molecular systems with generative neural networks: Will integrating physics-based models close the generalization gap?

Grant M. Rotskoff

2024Current Opinion in Solid State and Materials Science15 citationsDOI

Topics & Concepts

Generative grammarComputer scienceConstruct (python library)Generative modelGeneralizationArtificial intelligenceArtificial neural networkMachine learningSuiteData scienceMathematicsArchaeologyMathematical analysisProgramming languageHistoryMachine Learning in Materials ScienceProtein Structure and DynamicsQuantum many-body systems
Sampling thermodynamic ensembles of molecular systems with generative neural networks: Will integrating physics-based models close the generalization gap? | Litcius