Unlocking the predictive power of quantum-inspired representations for intermolecular properties in machine learning

Literature Information

Publication Date 2023-11-14
DOI 10.1039/D3DD00187C
Impact Factor 0
Authors

Raul Santiago, Sergi Vela, Mercè Deumal, Jordi Ribas-Arino


View Original

Abstract

The quest for accurate and efficient Machine Learning (ML) models to predict complex molecular properties has driven the development of new quantum-inspired representations (QIR). This study introduces MODA (Molecular Orbital Decomposition and Aggregation), a novel QIR-class descriptor with enhanced predictive capabilities. By incorporating wave-function information, MODA is able to capture electronic structure intricacies, providing deeper chemical insight and improving performance in unsupervised and supervised learning tasks. Specially designed to be separable, the multi-moiety regularization technique unlocks the predictive power of MODA for both intra- and intermolecular properties, making it the first QIR-class descriptor capable of such distinction. We demonstrate that MODA shows the best performance for intermolecular magnetic exchange coupling (JAB) predictions among the descriptors tested herein. By offering a versatile solution to address both intra- and intermolecular properties, MODA showcases the potential of quantum-inspired descriptors to improve the predictive capabilities of ML-based methods in computational chemistry and materials discovery.

Related Literature

Non-catalytic and template-free growth of aligned CdS nanowires exhibiting high field emission current densities

Yi-Feng Lin, Yung-Jung Hsu, Shih-Yuan Lu, Sheng-Chin Kung

2006-05-02 Communication

DOI: 10.1039/B604309G

Back matter

Front/Back Matter

DOI: 10.1039/B515524J

New challenges in fullerene chemistry

2006-05-04 Focus

DOI: 10.1039/B601582B

Intramolecular alkene hydroaminations catalyzed by a bis(thiophosphinic amidate) Zr(iv) complex

Hyunseok Kim, Phil Ho Lee, Tom Livinghouse

2005-09-20 Communication

DOI: 10.1039/B505738H

Carbohydrate triazoles and isoxazoles as inhibitors of galectins-1 and -3

Denis Giguère, Ramesh Patnam, Marc-André Bellefleur, Christian St-Pierre, Sachiko Sato, René Roy

2006-03-16 Communication

DOI: 10.1039/B517529A

High energy density materials from azido cyclophosphazenes

K. Muralidharan, Bamidele A. Omotowa, Brendan Twamley, Crystal Piekarski, Jean′ne M. Shreeve

2005-09-20 Communication

DOI: 10.1039/B510924H

Nanoassembly of biocompatible microcapsules for urease encapsulation and their use as biomimetic reactors

Aimin Yu, Ian Gentle, Gaoqing Lu, Frank Caruso

2006-04-13 Communication

DOI: 10.1039/B601490A

Back cover

Front/Back Matter

DOI: 10.1039/B605546J

Synthesis of organic–inorganic hybrid mesoporous tin oxophosphate in the presence of anionic surfactant

Masahiro Fujiwara, Masahiko Matsukata

2005-09-20 Communication

DOI: 10.1039/B508589F

The direct α-zincation of amides, phosphonates and phosphine oxides by H–Zn exchange

Mark L. Hlavinka, Jeffrey F. Greco, John R. Hagadorn

2005-09-23 Communication

DOI: 10.1039/B509190J

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.