Polymer sequence design <i>via</i> molecular simulation-based active learning
Praneeth S Ramesh, Tarak K. Patra
Abstract
We present a thorough analysis of active learning strategies for polymer sequence engineering and design.
Topics & Concepts
Computer scienceSequence (biology)Active learning (machine learning)HyperparameterScale (ratio)Convergence (economics)Machine learningChemical spaceSequence spaceSpace (punctuation)Artificial intelligenceSurrogate modelMathematicsChemistryPhysicsOperating systemPure mathematicsDrug discoveryQuantum mechanicsBiochemistryBanach spaceEconomic growthEconomicsMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics