Atomic fragment approximation from a tensor network
Literature Information
Haoxiang Lin, Xi Zhu
We propose atomic-fragment approximation (AFA), which uses the tensor network (TN) as a platform to estimate the molecular properties through “adding up” fragment properties. The AFA framework employs graph neural networks to predict the matrix product states (MPSs) for atoms and matrix product operators (MPOs) for bonds, which are then contracted to obtain the full TN for the full molecule. Subsequent neural network layers then predict molecular properties based on the TN contraction outcome. AFA addresses the limitation of density functional approximation (DFA) by reusing previously calculated results and maintaining constant complexity in fragment contraction regardless of the fragment size. We further show that AFA can overcome error accumulation by optimizing the intermediate fragments. AFA demonstrates the ability to predict the reaction intermediates by calculating and comparing the bond-breaking energies. The experiment also showcases excellent accuracy in reaction intermediate prediction and reaction energy prediction.
Related Literature
Valence band dispersion measurements of perovskite single crystals using angle-resolved photoemission spectroscopy
Congcong Wang, Benjamin R. Ecker, Haotong Wei, Jinsong Huang, Jian-Qiao Meng, Yongli Gao
DOI: 10.1039/C6CP07176G
Successive lithiation of acetylene, ethylene and benzene: a comprehensive computational study of large static second hyperpolarizability
Avijit Mondal, Kaushik Hatua, Ria Sinha Roy, Prasanta K. Nandi
DOI: 10.1039/C6CP07845A
Electronic and relativistic contributions to ion-pairing in polyoxometalate model systems
Dylan J. Sures, Stefano A. Serapian, Károly Kozma, Pedro I. Molina, Carles Bo, May Nyman
DOI: 10.1039/C6CP08454K
CH3NH3PbI3 films prepared by combining 1- and 2-step deposition: how crystal growth conditions affect properties
Muhamad Z. Mokhtar, Mu Chen, Eric Whittaker, Bruce Hamilton, Nicholas Aristidou, Ali Gholinia, Saif A. Haque, Brian R. Saunders
DOI: 10.1039/C7CP00471K
Infrared spectra of HSCS+, c-HSCS, and HCS2− produced on electron bombardment of CS2 in solid para-hydrogen
Masashi Tsuge
DOI: 10.1039/C7CP00988G
Ordering kinetics of lamella-forming block copolymers under the guidance of various external fields studied by dynamic self-consistent field theory
Xiaomin Wan, Tong Gao, Liangshun Zhang, Jiaping Lin
DOI: 10.1039/C6CP08726D
Erbium ion implantation into diamond – measurement and modelling of the crystal structure
Pavla Nekvindová, David Sedmidubský, Michal Hušák, Zdeněk Remeš, Marián Varga, Alexander Kromka, Roman Böttger, Jiří Oswald
DOI: 10.1039/C6CP08851A
Simulated photoelectron intensities at the aqueous solution–air interface for flat and cylindrical (microjet) geometries
Giorgia Olivieri, Krista M. Parry, Cedric J. Powell, Douglas J. Tobias, Matthew A. Brown
DOI: 10.1039/C6CP07539H
Packing energetics determine the folding routes of the RNase-H proteins
Shachi Gosavi
DOI: 10.1039/C6CP08940B
Solid–liquid and liquid–solid transitions in metal nanoparticles
DOI: 10.1039/C6CP08606C
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...















