An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning Article Swipe
Hang Xiao
,
Rong Li
,
Xiaoyang Shi
,
Yan Chen
,
Liangliang Zhu
,
Xi Chen
,
Lei Wang
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1038/s41467-023-42870-7
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1038/s41467-023-42870-7
The past decade has witnessed rapid progress in deep learning for molecular design, owing to the availability of invertible and invariant representations for molecules such as simplified molecular-input line-entry system (SMILES), which has powered cheminformatics since the late 1980s. However, the design of elemental components and their structural arrangement in solid-state materials to achieve certain desired properties is still a long-standing challenge in physics, chemistry and biology. This is primarily due to, unlike molecular inverse design, the lack of an invertible crystal representation that satisfies translational, rotational, and permutational invariances. To address this issue, we have developed a simplified line-input crystal-encoding system (SLICES), which is a string-based crystal representation that satisfies both invertibility and invariances. The reconstruction routine of SLICES successfully reconstructed 94.95% of over 40,000 structurally and chemically diverse crystal structures, showcasing an unprecedented invertibility. Furthermore, by only encoding compositional and topological data, SLICES guarantees invariances. We demonstrate the application of SLICES in the inverse design of direct narrow-gap semiconductors for optoelectronic applications. As a string-based, invertible, and invariant crystal representation, SLICES shows promise as a useful tool for in silico materials discovery.
Related Topics
Concepts
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1038/s41467-023-42870-7
- https://www.nature.com/articles/s41467-023-42870-7.pdf
- OA Status
- gold
- Cited By
- 44
- References
- 55
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4388213147
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4388213147Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1038/s41467-023-42870-7Digital Object Identifier
- Title
-
An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learningWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-11-02Full publication date if available
- Authors
-
Hang Xiao, Rong Li, Xiaoyang Shi, Yan Chen, Liangliang Zhu, Xi Chen, Lei WangList of authors in order
- Landing page
-
https://doi.org/10.1038/s41467-023-42870-7Publisher landing page
- PDF URL
-
https://www.nature.com/articles/s41467-023-42870-7.pdfDirect link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
-
https://www.nature.com/articles/s41467-023-42870-7.pdfDirect OA link when available
- Concepts
-
Invertible matrix, Invariant (physics), Crystal (programming language), Representation (politics), Inverse, String (physics), Computer science, Mathematics, Pure mathematics, Physics, Theoretical physics, Geometry, Law, Programming language, Political science, Mathematical physics, PoliticsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
44Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 32, 2024: 11, 2023: 1Per-year citation counts (last 5 years)
- References (count)
-
55Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
Full payload
| id | https://openalex.org/W4388213147 |
|---|---|
| doi | https://doi.org/10.1038/s41467-023-42870-7 |
| ids.doi | https://doi.org/10.1038/s41467-023-42870-7 |
| ids.pmid | https://pubmed.ncbi.nlm.nih.gov/37919277 |
| ids.openalex | https://openalex.org/W4388213147 |
| fwci | 5.89666418 |
| type | article |
| title | An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning |
| biblio.issue | 1 |
| biblio.volume | 14 |
| biblio.last_page | 7027 |
| biblio.first_page | 7027 |
| topics[0].id | https://openalex.org/T11948 |
| topics[0].field.id | https://openalex.org/fields/25 |
| topics[0].field.display_name | Materials Science |
| topics[0].score | 1.0 |
| topics[0].domain.id | https://openalex.org/domains/3 |
| topics[0].domain.display_name | Physical Sciences |
| topics[0].subfield.id | https://openalex.org/subfields/2505 |
| topics[0].subfield.display_name | Materials Chemistry |
| topics[0].display_name | Machine Learning in Materials Science |
| topics[1].id | https://openalex.org/T12613 |
| topics[1].field.id | https://openalex.org/fields/25 |
| topics[1].field.display_name | Materials Science |
| topics[1].score | 0.9991999864578247 |
| topics[1].domain.id | https://openalex.org/domains/3 |
| topics[1].domain.display_name | Physical Sciences |
| topics[1].subfield.id | https://openalex.org/subfields/2505 |
| topics[1].subfield.display_name | Materials Chemistry |
| topics[1].display_name | X-ray Diffraction in Crystallography |
| topics[2].id | https://openalex.org/T10798 |
| topics[2].field.id | https://openalex.org/fields/16 |
| topics[2].field.display_name | Chemistry |
| topics[2].score | 0.9970999956130981 |
| topics[2].domain.id | https://openalex.org/domains/3 |
| topics[2].domain.display_name | Physical Sciences |
| topics[2].subfield.id | https://openalex.org/subfields/1606 |
| topics[2].subfield.display_name | Physical and Theoretical Chemistry |
| topics[2].display_name | Crystallography and molecular interactions |
| is_xpac | False |
| apc_list.value | 3920 |
| apc_list.currency | GBP |
| apc_list.value_usd | 4808 |
| apc_paid.value | 3920 |
| apc_paid.currency | GBP |
| apc_paid.value_usd | 4808 |
| concepts[0].id | https://openalex.org/C96442724 |
| concepts[0].level | 2 |
| concepts[0].score | 0.8868954181671143 |
| concepts[0].wikidata | https://www.wikidata.org/wiki/Q242188 |
| concepts[0].display_name | Invertible matrix |
| concepts[1].id | https://openalex.org/C190470478 |
| concepts[1].level | 2 |
| concepts[1].score | 0.631682813167572 |
| concepts[1].wikidata | https://www.wikidata.org/wiki/Q2370229 |
| concepts[1].display_name | Invariant (physics) |
| concepts[2].id | https://openalex.org/C2781285689 |
| concepts[2].level | 2 |
| concepts[2].score | 0.5474860668182373 |
| concepts[2].wikidata | https://www.wikidata.org/wiki/Q21921428 |
| concepts[2].display_name | Crystal (programming language) |
| concepts[3].id | https://openalex.org/C2776359362 |
| concepts[3].level | 3 |
| concepts[3].score | 0.5099197626113892 |
| concepts[3].wikidata | https://www.wikidata.org/wiki/Q2145286 |
| concepts[3].display_name | Representation (politics) |
| concepts[4].id | https://openalex.org/C207467116 |
| concepts[4].level | 2 |
| concepts[4].score | 0.504991352558136 |
| concepts[4].wikidata | https://www.wikidata.org/wiki/Q4385666 |
| concepts[4].display_name | Inverse |
| concepts[5].id | https://openalex.org/C157486923 |
| concepts[5].level | 2 |
| concepts[5].score | 0.49950098991394043 |
| concepts[5].wikidata | https://www.wikidata.org/wiki/Q1376436 |
| concepts[5].display_name | String (physics) |
| concepts[6].id | https://openalex.org/C41008148 |
| concepts[6].level | 0 |
| concepts[6].score | 0.40998348593711853 |
| concepts[6].wikidata | https://www.wikidata.org/wiki/Q21198 |
| concepts[6].display_name | Computer science |
| concepts[7].id | https://openalex.org/C33923547 |
| concepts[7].level | 0 |
| concepts[7].score | 0.33358505368232727 |
| concepts[7].wikidata | https://www.wikidata.org/wiki/Q395 |
| concepts[7].display_name | Mathematics |
| concepts[8].id | https://openalex.org/C202444582 |
| concepts[8].level | 1 |
| concepts[8].score | 0.2599068880081177 |
| concepts[8].wikidata | https://www.wikidata.org/wiki/Q837863 |
| concepts[8].display_name | Pure mathematics |
| concepts[9].id | https://openalex.org/C121332964 |
| concepts[9].level | 0 |
| concepts[9].score | 0.20589354634284973 |
| concepts[9].wikidata | https://www.wikidata.org/wiki/Q413 |
| concepts[9].display_name | Physics |
| concepts[10].id | https://openalex.org/C33332235 |
| concepts[10].level | 1 |
| concepts[10].score | 0.17472317814826965 |
| concepts[10].wikidata | https://www.wikidata.org/wiki/Q18362 |
| concepts[10].display_name | Theoretical physics |
| concepts[11].id | https://openalex.org/C2524010 |
| concepts[11].level | 1 |
| concepts[11].score | 0.12191495299339294 |
| concepts[11].wikidata | https://www.wikidata.org/wiki/Q8087 |
| concepts[11].display_name | Geometry |
| concepts[12].id | https://openalex.org/C199539241 |
| concepts[12].level | 1 |
| concepts[12].score | 0.0 |
| concepts[12].wikidata | https://www.wikidata.org/wiki/Q7748 |
| concepts[12].display_name | Law |
| concepts[13].id | https://openalex.org/C199360897 |
| concepts[13].level | 1 |
| concepts[13].score | 0.0 |
| concepts[13].wikidata | https://www.wikidata.org/wiki/Q9143 |
| concepts[13].display_name | Programming language |
| concepts[14].id | https://openalex.org/C17744445 |
| concepts[14].level | 0 |
| concepts[14].score | 0.0 |
| concepts[14].wikidata | https://www.wikidata.org/wiki/Q36442 |
| concepts[14].display_name | Political science |
| concepts[15].id | https://openalex.org/C37914503 |
| concepts[15].level | 1 |
| concepts[15].score | 0.0 |
| concepts[15].wikidata | https://www.wikidata.org/wiki/Q156495 |
| concepts[15].display_name | Mathematical physics |
| concepts[16].id | https://openalex.org/C94625758 |
| concepts[16].level | 2 |
| concepts[16].score | 0.0 |
| concepts[16].wikidata | https://www.wikidata.org/wiki/Q7163 |
| concepts[16].display_name | Politics |
| keywords[0].id | https://openalex.org/keywords/invertible-matrix |
| keywords[0].score | 0.8868954181671143 |
| keywords[0].display_name | Invertible matrix |
| keywords[1].id | https://openalex.org/keywords/invariant |
| keywords[1].score | 0.631682813167572 |
| keywords[1].display_name | Invariant (physics) |
| keywords[2].id | https://openalex.org/keywords/crystal |
| keywords[2].score | 0.5474860668182373 |
| keywords[2].display_name | Crystal (programming language) |
| keywords[3].id | https://openalex.org/keywords/representation |
| keywords[3].score | 0.5099197626113892 |
| keywords[3].display_name | Representation (politics) |
| keywords[4].id | https://openalex.org/keywords/inverse |
| keywords[4].score | 0.504991352558136 |
| keywords[4].display_name | Inverse |
| keywords[5].id | https://openalex.org/keywords/string |
| keywords[5].score | 0.49950098991394043 |
| keywords[5].display_name | String (physics) |
| keywords[6].id | https://openalex.org/keywords/computer-science |
| keywords[6].score | 0.40998348593711853 |
| keywords[6].display_name | Computer science |
| keywords[7].id | https://openalex.org/keywords/mathematics |
| keywords[7].score | 0.33358505368232727 |
| keywords[7].display_name | Mathematics |
| keywords[8].id | https://openalex.org/keywords/pure-mathematics |
| keywords[8].score | 0.2599068880081177 |
| keywords[8].display_name | Pure mathematics |
| keywords[9].id | https://openalex.org/keywords/physics |
| keywords[9].score | 0.20589354634284973 |
| keywords[9].display_name | Physics |
| keywords[10].id | https://openalex.org/keywords/theoretical-physics |
| keywords[10].score | 0.17472317814826965 |
| keywords[10].display_name | Theoretical physics |
| keywords[11].id | https://openalex.org/keywords/geometry |
| keywords[11].score | 0.12191495299339294 |
| keywords[11].display_name | Geometry |
| language | en |
| locations[0].id | doi:10.1038/s41467-023-42870-7 |
| locations[0].is_oa | True |
| locations[0].source.id | https://openalex.org/S64187185 |
| locations[0].source.issn | 2041-1723 |
| locations[0].source.type | journal |
| locations[0].source.is_oa | True |
| locations[0].source.issn_l | 2041-1723 |
| locations[0].source.is_core | True |
| locations[0].source.is_in_doaj | True |
| locations[0].source.display_name | Nature Communications |
| locations[0].source.host_organization | https://openalex.org/P4310319908 |
| locations[0].source.host_organization_name | Nature Portfolio |
| locations[0].source.host_organization_lineage | https://openalex.org/P4310319908, https://openalex.org/P4310319965 |
| locations[0].source.host_organization_lineage_names | Nature Portfolio, Springer Nature |
| locations[0].license | cc-by |
| locations[0].pdf_url | https://www.nature.com/articles/s41467-023-42870-7.pdf |
| locations[0].version | publishedVersion |
| locations[0].raw_type | journal-article |
| locations[0].license_id | https://openalex.org/licenses/cc-by |
| locations[0].is_accepted | True |
| locations[0].is_published | True |
| locations[0].raw_source_name | Nature Communications |
| locations[0].landing_page_url | https://doi.org/10.1038/s41467-023-42870-7 |
| locations[1].id | pmid:37919277 |
| locations[1].is_oa | False |
| locations[1].source.id | https://openalex.org/S4306525036 |
| locations[1].source.issn | |
| locations[1].source.type | repository |
| locations[1].source.is_oa | False |
| locations[1].source.issn_l | |
| locations[1].source.is_core | False |
| locations[1].source.is_in_doaj | False |
| locations[1].source.display_name | PubMed |
| locations[1].source.host_organization | https://openalex.org/I1299303238 |
| locations[1].source.host_organization_name | National Institutes of Health |
| locations[1].source.host_organization_lineage | https://openalex.org/I1299303238 |
| locations[1].license | |
| locations[1].pdf_url | |
| locations[1].version | publishedVersion |
| locations[1].raw_type | |
| locations[1].license_id | |
| locations[1].is_accepted | True |
| locations[1].is_published | True |
| locations[1].raw_source_name | Nature communications |
| locations[1].landing_page_url | https://pubmed.ncbi.nlm.nih.gov/37919277 |
| locations[2].id | pmh:oai:pubmedcentral.nih.gov:10622439 |
| locations[2].is_oa | True |
| locations[2].source.id | https://openalex.org/S2764455111 |
| locations[2].source.issn | |
| locations[2].source.type | repository |
| locations[2].source.is_oa | False |
| locations[2].source.issn_l | |
| locations[2].source.is_core | False |
| locations[2].source.is_in_doaj | False |
| locations[2].source.display_name | PubMed Central |
| locations[2].source.host_organization | https://openalex.org/I1299303238 |
| locations[2].source.host_organization_name | National Institutes of Health |
| locations[2].source.host_organization_lineage | https://openalex.org/I1299303238 |
| locations[2].license | cc-by |
| locations[2].pdf_url | https://pmc.ncbi.nlm.nih.gov/articles/PMC10622439/pdf/41467_2023_Article_42870.pdf |
| locations[2].version | submittedVersion |
| locations[2].raw_type | Text |
| locations[2].license_id | https://openalex.org/licenses/cc-by |
| locations[2].is_accepted | False |
| locations[2].is_published | False |
| locations[2].raw_source_name | Nat Commun |
| locations[2].landing_page_url | https://www.ncbi.nlm.nih.gov/pmc/articles/10622439 |
| locations[3].id | pmh:oai:doaj.org/article:02ae383390d34261830312b7871f6aab |
| locations[3].is_oa | False |
| locations[3].source.id | https://openalex.org/S4306401280 |
| locations[3].source.issn | |
| locations[3].source.type | repository |
| locations[3].source.is_oa | False |
| locations[3].source.issn_l | |
| locations[3].source.is_core | False |
| locations[3].source.is_in_doaj | False |
| locations[3].source.display_name | DOAJ (DOAJ: Directory of Open Access Journals) |
| locations[3].source.host_organization | |
| locations[3].source.host_organization_name | |
| locations[3].license | |
| locations[3].pdf_url | |
| locations[3].version | submittedVersion |
| locations[3].raw_type | article |
| locations[3].license_id | |
| locations[3].is_accepted | False |
| locations[3].is_published | False |
| locations[3].raw_source_name | Nature Communications, Vol 14, Iss 1, Pp 1-12 (2023) |
| locations[3].landing_page_url | https://doaj.org/article/02ae383390d34261830312b7871f6aab |
| indexed_in | crossref, doaj, pubmed |
| authorships[0].author.id | https://openalex.org/A5028078232 |
| authorships[0].author.orcid | https://orcid.org/0000-0002-0565-6696 |
| authorships[0].author.display_name | Hang Xiao |
| authorships[0].affiliations[0].raw_affiliation_string | School of Interdisciplinary Studies, Lingnan University, Tuen Mun, Hong Kong SAR, China |
| authorships[0].author_position | first |
| authorships[0].raw_author_name | Hang Xiao |
| authorships[0].is_corresponding | False |
| authorships[0].raw_affiliation_strings | School of Interdisciplinary Studies, Lingnan University, Tuen Mun, Hong Kong SAR, China |
| authorships[1].author.id | https://openalex.org/A5100385022 |
| authorships[1].author.orcid | https://orcid.org/0000-0001-5116-5858 |
| authorships[1].author.display_name | Rong Li |
| authorships[1].countries | CN |
| authorships[1].affiliations[0].institution_ids | https://openalex.org/I37802460 |
| authorships[1].affiliations[0].raw_affiliation_string | School of Chemical Engineering, Northwest University, Xi’an, 710069, China |
| authorships[1].institutions[0].id | https://openalex.org/I37802460 |
| authorships[1].institutions[0].ror | https://ror.org/00z3td547 |
| authorships[1].institutions[0].type | education |
| authorships[1].institutions[0].lineage | https://openalex.org/I37802460 |
| authorships[1].institutions[0].country_code | CN |
| authorships[1].institutions[0].display_name | Northwest University |
| authorships[1].author_position | middle |
| authorships[1].raw_author_name | Rong Li |
| authorships[1].is_corresponding | False |
| authorships[1].raw_affiliation_strings | School of Chemical Engineering, Northwest University, Xi’an, 710069, China |
| authorships[2].author.id | https://openalex.org/A5076098034 |
| authorships[2].author.orcid | https://orcid.org/0000-0003-1097-9745 |
| authorships[2].author.display_name | Xiaoyang Shi |
| authorships[2].countries | US |
| authorships[2].affiliations[0].institution_ids | https://openalex.org/I392282 |
| authorships[2].affiliations[0].raw_affiliation_string | Department of Environmental and Sustainable Engineering, State University of New York at Albany, Albany, NY, 12222, USA |
| authorships[2].institutions[0].id | https://openalex.org/I392282 |
| authorships[2].institutions[0].ror | https://ror.org/012zs8222 |
| authorships[2].institutions[0].type | education |
| authorships[2].institutions[0].lineage | https://openalex.org/I392282 |
| authorships[2].institutions[0].country_code | US |
| authorships[2].institutions[0].display_name | University at Albany, State University of New York |
| authorships[2].author_position | middle |
| authorships[2].raw_author_name | Xiaoyang Shi |
| authorships[2].is_corresponding | False |
| authorships[2].raw_affiliation_strings | Department of Environmental and Sustainable Engineering, State University of New York at Albany, Albany, NY, 12222, USA |
| authorships[3].author.id | https://openalex.org/A5100378148 |
| authorships[3].author.orcid | https://orcid.org/0000-0003-1723-0112 |
| authorships[3].author.display_name | Yan Chen |
| authorships[3].countries | CN |
| authorships[3].affiliations[0].institution_ids | https://openalex.org/I87445476 |
| authorships[3].affiliations[0].raw_affiliation_string | Laboratory for Multiscale Mechanics and Medical Science, SV LAB, School of Aerospace, Xi’an Jiaotong University, Xi’an, 710049, China |
| authorships[3].institutions[0].id | https://openalex.org/I87445476 |
| authorships[3].institutions[0].ror | https://ror.org/017zhmm22 |
| authorships[3].institutions[0].type | education |
| authorships[3].institutions[0].lineage | https://openalex.org/I87445476 |
| authorships[3].institutions[0].country_code | CN |
| authorships[3].institutions[0].display_name | Xi'an Jiaotong University |
| authorships[3].author_position | middle |
| authorships[3].raw_author_name | Yan Chen |
| authorships[3].is_corresponding | True |
| authorships[3].raw_affiliation_strings | Laboratory for Multiscale Mechanics and Medical Science, SV LAB, School of Aerospace, Xi’an Jiaotong University, Xi’an, 710049, China |
| authorships[4].author.id | https://openalex.org/A5051135031 |
| authorships[4].author.orcid | https://orcid.org/0000-0002-7964-150X |
| authorships[4].author.display_name | Liangliang Zhu |
| authorships[4].countries | CN |
| authorships[4].affiliations[0].institution_ids | https://openalex.org/I37802460 |
| authorships[4].affiliations[0].raw_affiliation_string | School of Chemical Engineering, Northwest University, Xi’an, 710069, China |
| authorships[4].institutions[0].id | https://openalex.org/I37802460 |
| authorships[4].institutions[0].ror | https://ror.org/00z3td547 |
| authorships[4].institutions[0].type | education |
| authorships[4].institutions[0].lineage | https://openalex.org/I37802460 |
| authorships[4].institutions[0].country_code | CN |
| authorships[4].institutions[0].display_name | Northwest University |
| authorships[4].author_position | middle |
| authorships[4].raw_author_name | Liangliang Zhu |
| authorships[4].is_corresponding | False |
| authorships[4].raw_affiliation_strings | School of Chemical Engineering, Northwest University, Xi’an, 710069, China |
| authorships[5].author.id | https://openalex.org/A5100329996 |
| authorships[5].author.orcid | https://orcid.org/0000-0002-8911-4172 |
| authorships[5].author.display_name | Xi Chen |
| authorships[5].affiliations[0].raw_affiliation_string | School of Interdisciplinary Studies, Lingnan University, Tuen Mun, Hong Kong SAR, China |
| authorships[5].author_position | middle |
| authorships[5].raw_author_name | Xi Chen |
| authorships[5].is_corresponding | False |
| authorships[5].raw_affiliation_strings | School of Interdisciplinary Studies, Lingnan University, Tuen Mun, Hong Kong SAR, China |
| authorships[6].author.id | https://openalex.org/A5100697936 |
| authorships[6].author.orcid | https://orcid.org/0000-0002-1919-9107 |
| authorships[6].author.display_name | Lei Wang |
| authorships[6].countries | CN |
| authorships[6].affiliations[0].institution_ids | https://openalex.org/I4210140493, https://openalex.org/I881766915 |
| authorships[6].affiliations[0].raw_affiliation_string | National Laboratory of Solid-State Microstructures, School of Physics, Nanjing University, Nanjing, 210093, China |
| authorships[6].institutions[0].id | https://openalex.org/I4210140493 |
| authorships[6].institutions[0].ror | https://ror.org/04ttadj76 |
| authorships[6].institutions[0].type | facility |
| authorships[6].institutions[0].lineage | https://openalex.org/I126520041, https://openalex.org/I183067930, https://openalex.org/I19820366, https://openalex.org/I24943067, https://openalex.org/I2802624667, https://openalex.org/I4210140493, https://openalex.org/I76130692, https://openalex.org/I881766915 |
| authorships[6].institutions[0].country_code | CN |
| authorships[6].institutions[0].display_name | Collaborative Innovation Center of Advanced Microstructures |
| authorships[6].institutions[1].id | https://openalex.org/I881766915 |
| authorships[6].institutions[1].ror | https://ror.org/01rxvg760 |
| authorships[6].institutions[1].type | education |
| authorships[6].institutions[1].lineage | https://openalex.org/I881766915 |
| authorships[6].institutions[1].country_code | CN |
| authorships[6].institutions[1].display_name | Nanjing University |
| authorships[6].author_position | last |
| authorships[6].raw_author_name | Lei Wang |
| authorships[6].is_corresponding | True |
| authorships[6].raw_affiliation_strings | National Laboratory of Solid-State Microstructures, School of Physics, Nanjing University, Nanjing, 210093, China |
| has_content.pdf | True |
| has_content.grobid_xml | True |
| is_paratext | False |
| open_access.is_oa | True |
| open_access.oa_url | https://www.nature.com/articles/s41467-023-42870-7.pdf |
| open_access.oa_status | gold |
| open_access.any_repository_has_fulltext | False |
| created_date | 2025-10-10T00:00:00 |
| display_name | An invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning |
| has_fulltext | True |
| is_retracted | False |
| updated_date | 2025-11-23T05:10:03.516525 |
| primary_topic.id | https://openalex.org/T11948 |
| primary_topic.field.id | https://openalex.org/fields/25 |
| primary_topic.field.display_name | Materials Science |
| primary_topic.score | 1.0 |
| primary_topic.domain.id | https://openalex.org/domains/3 |
| primary_topic.domain.display_name | Physical Sciences |
| primary_topic.subfield.id | https://openalex.org/subfields/2505 |
| primary_topic.subfield.display_name | Materials Chemistry |
| primary_topic.display_name | Machine Learning in Materials Science |
| related_works | https://openalex.org/W1996208176, https://openalex.org/W2981681393, https://openalex.org/W4220926261, https://openalex.org/W2886125143, https://openalex.org/W1577070942, https://openalex.org/W4248988865, https://openalex.org/W4289703793, https://openalex.org/W2022287750, https://openalex.org/W2388247645, https://openalex.org/W3115375701 |
| cited_by_count | 44 |
| counts_by_year[0].year | 2025 |
| counts_by_year[0].cited_by_count | 32 |
| counts_by_year[1].year | 2024 |
| counts_by_year[1].cited_by_count | 11 |
| counts_by_year[2].year | 2023 |
| counts_by_year[2].cited_by_count | 1 |
| locations_count | 4 |
| best_oa_location.id | doi:10.1038/s41467-023-42870-7 |
| best_oa_location.is_oa | True |
| best_oa_location.source.id | https://openalex.org/S64187185 |
| best_oa_location.source.issn | 2041-1723 |
| best_oa_location.source.type | journal |
| best_oa_location.source.is_oa | True |
| best_oa_location.source.issn_l | 2041-1723 |
| best_oa_location.source.is_core | True |
| best_oa_location.source.is_in_doaj | True |
| best_oa_location.source.display_name | Nature Communications |
| best_oa_location.source.host_organization | https://openalex.org/P4310319908 |
| best_oa_location.source.host_organization_name | Nature Portfolio |
| best_oa_location.source.host_organization_lineage | https://openalex.org/P4310319908, https://openalex.org/P4310319965 |
| best_oa_location.source.host_organization_lineage_names | Nature Portfolio, Springer Nature |
| best_oa_location.license | cc-by |
| best_oa_location.pdf_url | https://www.nature.com/articles/s41467-023-42870-7.pdf |
| best_oa_location.version | publishedVersion |
| best_oa_location.raw_type | journal-article |
| best_oa_location.license_id | https://openalex.org/licenses/cc-by |
| best_oa_location.is_accepted | True |
| best_oa_location.is_published | True |
| best_oa_location.raw_source_name | Nature Communications |
| best_oa_location.landing_page_url | https://doi.org/10.1038/s41467-023-42870-7 |
| primary_location.id | doi:10.1038/s41467-023-42870-7 |
| primary_location.is_oa | True |
| primary_location.source.id | https://openalex.org/S64187185 |
| primary_location.source.issn | 2041-1723 |
| primary_location.source.type | journal |
| primary_location.source.is_oa | True |
| primary_location.source.issn_l | 2041-1723 |
| primary_location.source.is_core | True |
| primary_location.source.is_in_doaj | True |
| primary_location.source.display_name | Nature Communications |
| primary_location.source.host_organization | https://openalex.org/P4310319908 |
| primary_location.source.host_organization_name | Nature Portfolio |
| primary_location.source.host_organization_lineage | https://openalex.org/P4310319908, https://openalex.org/P4310319965 |
| primary_location.source.host_organization_lineage_names | Nature Portfolio, Springer Nature |
| primary_location.license | cc-by |
| primary_location.pdf_url | https://www.nature.com/articles/s41467-023-42870-7.pdf |
| primary_location.version | publishedVersion |
| primary_location.raw_type | journal-article |
| primary_location.license_id | https://openalex.org/licenses/cc-by |
| primary_location.is_accepted | True |
| primary_location.is_published | True |
| primary_location.raw_source_name | Nature Communications |
| primary_location.landing_page_url | https://doi.org/10.1038/s41467-023-42870-7 |
| publication_date | 2023-11-02 |
| publication_year | 2023 |
| referenced_works | https://openalex.org/W2883583109, https://openalex.org/W3003906593, https://openalex.org/W3050693196, https://openalex.org/W2774977638, https://openalex.org/W2747592475, https://openalex.org/W3012413014, https://openalex.org/W4319310661, https://openalex.org/W1975147762, https://openalex.org/W1508604947, https://openalex.org/W2290847742, https://openalex.org/W3016719477, https://openalex.org/W2979285519, https://openalex.org/W4288119094, https://openalex.org/W3082575732, https://openalex.org/W3044862054, https://openalex.org/W3153721977, https://openalex.org/W3041603413, https://openalex.org/W3192953411, https://openalex.org/W4226198073, https://openalex.org/W2766856748, https://openalex.org/W4310273071, https://openalex.org/W1992985800, https://openalex.org/W2028736621, https://openalex.org/W3020097213, https://openalex.org/W4310135808, https://openalex.org/W2065338952, https://openalex.org/W2029040974, https://openalex.org/W2327374357, https://openalex.org/W3004536390, https://openalex.org/W2015197254, https://openalex.org/W3119883934, https://openalex.org/W2070942956, https://openalex.org/W1979273371, https://openalex.org/W2304767338, https://openalex.org/W3143460494, https://openalex.org/W2110485445, https://openalex.org/W1981368803, https://openalex.org/W1986577084, https://openalex.org/W3128707818, https://openalex.org/W2989615256, https://openalex.org/W3212512279, https://openalex.org/W2007395042, https://openalex.org/W2083222334, https://openalex.org/W2952203458, https://openalex.org/W3039596418, https://openalex.org/W3209056694, https://openalex.org/W4238591275, https://openalex.org/W4394254624, https://openalex.org/W6912799608, https://openalex.org/W6939775481, https://openalex.org/W4388213147, https://openalex.org/W3100157108, https://openalex.org/W3154103070, https://openalex.org/W3126767825, https://openalex.org/W3105321997 |
| referenced_works_count | 55 |
| abstract_inverted_index.a | 60, 98, 106, 166, 177 |
| abstract_inverted_index.As | 165 |
| abstract_inverted_index.To | 91 |
| abstract_inverted_index.We | 148 |
| abstract_inverted_index.an | 80, 134 |
| abstract_inverted_index.as | 26, 176 |
| abstract_inverted_index.by | 138 |
| abstract_inverted_index.in | 8, 50, 63, 154, 181 |
| abstract_inverted_index.is | 58, 69, 105 |
| abstract_inverted_index.of | 18, 43, 79, 119, 124, 152, 158 |
| abstract_inverted_index.to | 15, 53 |
| abstract_inverted_index.we | 95 |
| abstract_inverted_index.The | 1, 116 |
| abstract_inverted_index.and | 20, 46, 66, 88, 114, 128, 142, 169 |
| abstract_inverted_index.due | 71 |
| abstract_inverted_index.for | 11, 23, 162, 180 |
| abstract_inverted_index.has | 4, 33 |
| abstract_inverted_index.the | 16, 37, 41, 77, 150, 155 |
| abstract_inverted_index.to, | 72 |
| abstract_inverted_index.This | 68 |
| abstract_inverted_index.both | 112 |
| abstract_inverted_index.deep | 9 |
| abstract_inverted_index.have | 96 |
| abstract_inverted_index.lack | 78 |
| abstract_inverted_index.late | 38 |
| abstract_inverted_index.only | 139 |
| abstract_inverted_index.over | 125 |
| abstract_inverted_index.past | 2 |
| abstract_inverted_index.such | 25 |
| abstract_inverted_index.that | 84, 110 |
| abstract_inverted_index.this | 93 |
| abstract_inverted_index.tool | 179 |
| abstract_inverted_index.data, | 144 |
| abstract_inverted_index.owing | 14 |
| abstract_inverted_index.rapid | 6 |
| abstract_inverted_index.shows | 174 |
| abstract_inverted_index.since | 36 |
| abstract_inverted_index.still | 59 |
| abstract_inverted_index.their | 47 |
| abstract_inverted_index.which | 32, 104 |
| abstract_inverted_index.1980s. | 39 |
| abstract_inverted_index.40,000 | 126 |
| abstract_inverted_index.94.95% | 123 |
| abstract_inverted_index.SLICES | 120, 145, 153, 173 |
| abstract_inverted_index.decade | 3 |
| abstract_inverted_index.design | 42, 157 |
| abstract_inverted_index.direct | 159 |
| abstract_inverted_index.issue, | 94 |
| abstract_inverted_index.silico | 182 |
| abstract_inverted_index.system | 30, 102 |
| abstract_inverted_index.unlike | 73 |
| abstract_inverted_index.useful | 178 |
| abstract_inverted_index.achieve | 54 |
| abstract_inverted_index.address | 92 |
| abstract_inverted_index.certain | 55 |
| abstract_inverted_index.crystal | 82, 108, 131, 171 |
| abstract_inverted_index.design, | 13, 76 |
| abstract_inverted_index.desired | 56 |
| abstract_inverted_index.diverse | 130 |
| abstract_inverted_index.inverse | 75, 156 |
| abstract_inverted_index.powered | 34 |
| abstract_inverted_index.promise | 175 |
| abstract_inverted_index.routine | 118 |
| abstract_inverted_index.Abstract | 0 |
| abstract_inverted_index.However, | 40 |
| abstract_inverted_index.biology. | 67 |
| abstract_inverted_index.encoding | 140 |
| abstract_inverted_index.learning | 10 |
| abstract_inverted_index.physics, | 64 |
| abstract_inverted_index.progress | 7 |
| abstract_inverted_index.(SLICES), | 103 |
| abstract_inverted_index.(SMILES), | 31 |
| abstract_inverted_index.challenge | 62 |
| abstract_inverted_index.chemistry | 65 |
| abstract_inverted_index.developed | 97 |
| abstract_inverted_index.elemental | 44 |
| abstract_inverted_index.invariant | 21, 170 |
| abstract_inverted_index.materials | 52, 183 |
| abstract_inverted_index.molecular | 12, 74 |
| abstract_inverted_index.molecules | 24 |
| abstract_inverted_index.primarily | 70 |
| abstract_inverted_index.satisfies | 85, 111 |
| abstract_inverted_index.witnessed | 5 |
| abstract_inverted_index.chemically | 129 |
| abstract_inverted_index.components | 45 |
| abstract_inverted_index.discovery. | 184 |
| abstract_inverted_index.guarantees | 146 |
| abstract_inverted_index.invertible | 19, 81 |
| abstract_inverted_index.line-entry | 29 |
| abstract_inverted_index.line-input | 100 |
| abstract_inverted_index.narrow-gap | 160 |
| abstract_inverted_index.properties | 57 |
| abstract_inverted_index.showcasing | 133 |
| abstract_inverted_index.simplified | 27, 99 |
| abstract_inverted_index.structural | 48 |
| abstract_inverted_index.application | 151 |
| abstract_inverted_index.arrangement | 49 |
| abstract_inverted_index.demonstrate | 149 |
| abstract_inverted_index.invertible, | 168 |
| abstract_inverted_index.rotational, | 87 |
| abstract_inverted_index.solid-state | 51 |
| abstract_inverted_index.structures, | 132 |
| abstract_inverted_index.topological | 143 |
| abstract_inverted_index.Furthermore, | 137 |
| abstract_inverted_index.availability | 17 |
| abstract_inverted_index.invariances. | 90, 115, 147 |
| abstract_inverted_index.string-based | 107 |
| abstract_inverted_index.structurally | 127 |
| abstract_inverted_index.successfully | 121 |
| abstract_inverted_index.applications. | 164 |
| abstract_inverted_index.compositional | 141 |
| abstract_inverted_index.invertibility | 113 |
| abstract_inverted_index.long-standing | 61 |
| abstract_inverted_index.permutational | 89 |
| abstract_inverted_index.reconstructed | 122 |
| abstract_inverted_index.string-based, | 167 |
| abstract_inverted_index.unprecedented | 135 |
| abstract_inverted_index.invertibility. | 136 |
| abstract_inverted_index.optoelectronic | 163 |
| abstract_inverted_index.reconstruction | 117 |
| abstract_inverted_index.representation | 83, 109 |
| abstract_inverted_index.semiconductors | 161 |
| abstract_inverted_index.translational, | 86 |
| abstract_inverted_index.cheminformatics | 35 |
| abstract_inverted_index.molecular-input | 28 |
| abstract_inverted_index.representation, | 172 |
| abstract_inverted_index.representations | 22 |
| abstract_inverted_index.crystal-encoding | 101 |
| cited_by_percentile_year.max | 100 |
| cited_by_percentile_year.min | 89 |
| corresponding_author_ids | https://openalex.org/A5100378148, https://openalex.org/A5100697936 |
| countries_distinct_count | 2 |
| institutions_distinct_count | 7 |
| corresponding_institution_ids | https://openalex.org/I4210140493, https://openalex.org/I87445476, https://openalex.org/I881766915 |
| citation_normalized_percentile.value | 0.96751391 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |