Multi-agent Consensus Equilibrium (mace) In Molecular And Electronic Structure Determination

Rong, Jiayue

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https://hdl.handle.net/2142/111503 Copy

Description

Title

Multi-agent Consensus Equilibrium (mace) In Molecular And Electronic Structure Determination

Author(s)

Rong, Jiayue

Issue Date

2021-06-24

Keyword(s)

Structure determination

Abstract

MACE is demonstrated for the integration of experimental observables as constraints in molecular structure determination and for the systematic merging of multiple computational architectures. MACE is founded on simultaneously determining the equilibrium point between multiple experimental and/or computational agents; the returned state description (e.g., atomic coordinates for molecular structure) represents the intersection of each manifold and is not equivalent to the average optimum state for each agent. The moment of inertia, determined directly from microwave spectroscopy measurements, serves to illustrate the mechanism through which MACE evaluations merge experimental and quantum chemical modeling. MACE results reported combine gradient descent optimization of each ab initio agent with an agent that predicts chemical structure based on root-mean-square deviation of the predicted inertia tensor with experimentally measured moments of inertia. Successful model fusion for several small molecules was achieved as well as the larger molecule solketal. Fusing a model of moment of inertia, an underdetermined predictor of structure, with low cost computational methods yielded structure determination performance comparable to standard computational methods such as MP2/cc-pVTZ, and greater agreement with experimental observables.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111503

DOI

10.15278/isms.2021.RK09

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