Evidence map›Paper›PMID 40983616›Full record

ArticleNature materials2026

Structural constraint integration in a generative model for the discovery of quantum materials.

Ryotaro Okabe, Mouyang Cheng, Abhijatmedhi Chotrattanapituk, Manasi Mandal, Kiran Mak, Denisse Córdova Carrizales, Nguyen Tuan Hung, Xiang Fu, Bowen Han, Yao Wang and 5 more

Abstract read
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In one paragraph

Article in Nature materials, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.

0numbers the graph read from it
0cells of the map it votes in
7citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

7 citing papers in PubMed.

  1. Article
  2. The Possibility of New Complex Magnet Materials.Advanced materials (Deerfield Beach, Fla.) · 2026
    Review
  3. Article
  4. Article
  5. Article
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4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

15 authors.

Ryotaro OkabeQuantum Measurement Group, Massachusetts Institute of Technology, Cambridge, MA, USA. rokabe@mit.edu.ORCID http://orcid.org/0000-0002-5095-5951
Mouyang ChengQuantum Measurement Group, Massachusetts Institute of Technology, Cambridge, MA, USA.ORCID http://orcid.org/0009-0001-7014-2464
Abhijatmedhi ChotrattanapitukQuantum Measurement Group, Massachusetts Institute of Technology, Cambridge, MA, USA.ORCID http://orcid.org/0000-0001-6278-1138
Manasi MandalQuantum Measurement Group, Massachusetts Institute of Technology, Cambridge, MA, USA.ORCID http://orcid.org/0000-0002-1541-9678
Kiran MakQuantum Measurement Group, Massachusetts Institute of Technology, Cambridge, MA, USA.ORCID http://orcid.org/0009-0002-7556-783X
Denisse Córdova CarrizalesQuantum Measurement Group, Massachusetts Institute of Technology, Cambridge, MA, USA.
Nguyen Tuan HungQuantum Measurement Group, Massachusetts Institute of Technology, Cambridge, MA, USA.ORCID http://orcid.org/0000-0003-4156-6230
Xiang FuDepartment of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA, USA.ORCID http://orcid.org/0000-0001-7480-6312
Bowen HanChemical Spectroscopy Group, Spectroscopy Section, Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA.
Yao WangDepartment of Chemistry, Emory University, Atlanta, GA, USA.ORCID http://orcid.org/0000-0003-1736-0187
Weiwei XieDepartment of Chemistry, Michigan State University, East Lansing, MI, USA. xieweiwe@msu.edu.ORCID http://orcid.org/0000-0002-5500-8195
Robert J CavaDepartment of Chemistry, Princeton University, Princeton, NJ, USA.
Tommi S JaakkolaDepartment of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA, USA.ORCID http://orcid.org/0000-0002-2199-0379
Yongqiang ChengChemical Spectroscopy Group, Spectroscopy Section, Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA. chengy@ornl.gov.ORCID http://orcid.org/0000-0002-3263-4812
Mingda LiQuantum Measurement Group, Massachusetts Institute of Technology, Cambridge, MA, USA. mingda@mit.edu.ORCID http://orcid.org/0000-0002-7055-6368

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd

Identifiers

PMID40983616

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.