Atomic fragment approximation from a tensor network

Literature Information

Publication Date 2023-10-13
DOI 10.1039/D3DD00130J
Impact Factor 0
Authors

Haoxiang Lin, Xi Zhu


View Original

Abstract

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

A novel route for in-situ H2O2 generation from selective reduction of O2 by hydrazine using heterogeneous Pd catalyst in an aqueous medium

Vasant R. Choudhary, Chanchal Samanta, Prabhas Jana

2005-10-03 Communication

DOI: 10.1039/B510543A

Phosphoester-transfer mechanism of an RNA-cleaving acidic deoxyribozyme revealed by radioactivity tracking and enzymatic digestion

Srinivas A. Kandadai, William Chiuman, Yingfu Li

2006-05-09 Communication

DOI: 10.1039/B604682G

Synthesis, structure, and olefinpolymerization with nickel(ii) N-heterocyclic carbene enolates

Benjamin E. Ketz, Xavier G. Ottenwaelder, Robert M. Waymouth

2005-10-20 Communication

DOI: 10.1039/B511202H

Back cover

Front/Back Matter

DOI: 10.1039/B515525H

Platinum–acetylide polymer based solar cells: involvement of the triplet state for energy conversion

Fengqi Guo, Young-Gi Kim, John R. Reynolds, Kirk S. Schanze

2006-03-21 Communication

DOI: 10.1039/B516086C

Easy access to the family of thiazole N-oxides using HOF·CH3CN

Elizabeta Amir, Shlomo Rozen

2006-04-25 Communication

DOI: 10.1039/B602594C

Contents

Front/Back Matter

DOI: 10.1039/B606076P

Smart amphiphiles: hydro/organogelators for in situreduction of gold

Praveen Kumar Vemula, George John

2006-02-23 Communication

DOI: 10.1039/B518289A

You might also like

Compound Q&A

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...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

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...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

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...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

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...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

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...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

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...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

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...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

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: ...

671820-52-3Methyl 3-oxo-1,2,3,4...
Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.