DRACON: disconnected graph neural network for atom mapping in chemical reactions

Literature Information

Publication Date 2020-11-05
DOI 10.1039/D0CP04748A
Impact Factor 3.676
Authors

Filipp Nikitin, Olexandr Isayev, Vadim Strijov


View Original

Abstract

Machine learning solved many challenging problems in computer-assisted synthesis prediction (CASP). We formulate a reaction prediction problem in terms of node-classification in a disconnected graph of source molecules and generalize a graph convolution neural network for disconnected graphs. Here we demonstrate that our approach can successfully predict centres of reaction and atoms of the main product. A set of experiments using the USPTO dataset demonstrates excellent performance and interpretability of the proposed model. Implicitly learned latent vector representation of chemical reactions strongly correlates with the class of the chemical reaction. Reactions with similar templates group together in the latent vector space.

Related Literature

Solubilisation of multi walled carbon nanotubes by α-pyrene functionalised PMMA and their liquid crystalline self-organisation

Stefan Meuer, Lydia Braun, Rudolf Zentel

2008-05-07 Communication

DOI: 10.1039/B803099E

Synthesis of an open-framework copper–germanium phosphate [Cu(H2O)2(OH)]2Ge(PO4)2

Yan Liu, Xiao-Li Yang, Jun Zhang, Yi-Zhi Li, You Song, Hong-Bin Du, Xiao-Zeng You

2008-05-19 Communication

DOI: 10.1039/B801542B

Copper-free click chemistry for the in situ crosslinking of photodegradable star polymers

Jeremiah A. Johnson, Jeremy M. Baskin, Jeffrey T. Koberstein

2008-04-24 Communication

DOI: 10.1039/B803043J

Concerted attack of frustrated Lewis acid–base pairs on olefinic double bonds: a theoretical study

András Stirling, Andrea Hamza, Tibor András Rokob, Imre Pápai

2008-05-09 Communication

DOI: 10.1039/B804662J

Sulfate aniontemplation of a neutral pseudorotaxane assembly using an indolocarbazole threading component

Michał J. Chmielewski, Liyun Zhao, Asha Brown, David Curiel, Mark R. Sambrook, Amber L. Thompson, Sergio M. Santos, Vitor Felix, Jason J. Davis, Paul D. Beer

2008-05-09 Communication

DOI: 10.1039/B804941F

A new molybdenum-oxide-based organic–inorganic hybrid framework templated by double-Keggin anions

Yang-Guang Li, Yong-Hui Wang, Xin-Long Wang, En-Bo Wang, Zhong-Min Su, Lin Xu

2007-04-11 Communication

DOI: 10.1039/B700511C

A three-dimensional lanthanide-organic radical open-framework

Nans Roques, Daniel Maspoch, Inhar Imaz, Angela Datcu, Jean-Pascal Sutter, Concepció Rovira, Jaume Veciana

2008-05-08 Communication

DOI: 10.1039/B802196A

Probing the stable G-quadruplex transition using quencher-free end-stacking ethynyl pyrene–adenosine

Young Jun Seo, Il Joon Lee, Jeong Wu Yi, Byeang Hyean Kim

2007-06-18 Communication

DOI: 10.1039/B707278C

Csp3–F bond activation by nucleophilic attack of the {Pt2S2} core assisted by non-covalent interactions

Ainara Nova, Gregori Ujaque, Pilar González-Duarte, Agustí Lledós

2008-04-29 Communication

DOI: 10.1039/B801889H

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

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.