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Machine Learning Force Fields
AIMNet2 family of machine learning potentials: general-purpose and task-specific models for element-organic molecules and radicals, reactions and molecular crystals
Roman Zubatyuk, Carnegie Mellon
Friday, April 12, 2024
Abstract: Machine learned interatomic potentials (MLIPs) are reshaping computational chemistry practices because of their ability to drastically exceed the accuracy-length/time scale tradeoff. Despite this attraction, the benefits of such efficiency are only impactful when an MLIP uniquely enables insight into a target system or is broadly transferable, where models achieving the latter are seldom reported. I will present the 2nd generation of our atoms-in-molecules neural network potential (AIMNet2), capable of accurate and efficient treatment of neutral, charged and open-shell molecules and molecular crystals. The applications include conformational energies of element-organic molecules, closed-shell and radical reactions, Pd-catalyzed reactions, crystallographic refinement of protein structures, and crystal structure prediction.