# Inverse Design Framework for Exploring Material Spaces Integrated with Structure Prediction

https://mdr.nims.go.jp/datasets/6e64c72f-7677-4c4d-8917-a5b900516472

## File

- [Yen-Ju_Wu-abstract-1.pdf](https://mdr.nims.go.jp/filesets/b9e973c5-6573-4281-a6f7-7751f1d337a2/download) ([Detail](https://mdr.nims.go.jp/filesets/b9e973c5-6573-4281-a6f7-7751f1d337a2.md))

## Id

6e64c72f-7677-4c4d-8917-a5b900516472

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-12-15T05:13:45.288158Z

## Updated at

2025-12-19T00:52:03.721462Z

## Published at

2025-12-19T05:11:37.820672Z

## Doi

https://doi.org/10.48505/nims.6034

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## Resource type

conference_presentation

## Manuscript type

na

## Collection



## Title

- title: Inverse Design Framework for Exploring Material Spaces Integrated with Structure
    Prediction
  title_type: original
  lang: en

## Description

- description: Motivated by the observation that screening known materials using trained
    property models often fails to identify candidates that outperform those in the
    training set, we introduce a periodic descriptor-based exploration strategy to
    search for new, uncharted compositions. To support structure-aware validation,
    we constructed classification models for space group and Pearson symbol using
    approximately 150,000 experimentally reported compounds from the AtomWork-Adv.
    (AWA) database, developed by NIMS. These models enable structure prediction from
    formula-only inputs, thereby facilitating downstream simulations and structure
    generation.
  description_type: abstract
  lang: eng

## Creator

- name: Yen-Ju Wu
  role: author
  orcid: https://orcid.org/0000-0003-2647-3407
  organization: National Institute for Materials Science
  department: Center for Basic Research on Materials/Data-driven Materials Research
    Field/Data-driven Inorganic Materials Group
- name: Yibin Xu
  role: author
  orcid: https://orcid.org/0000-0001-8600-8748
  organization: National Institute for Materials Science
  department: Center for Basic Research on Materials/Data-driven Materials Research
    Field/Data-driven Inorganic Materials Group

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## Keyword

- subject: Inverse design
  schema: not_defined
- subject: Structure prediction
  schema: not_defined
- subject: Periodic descriptor
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

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## Data origin

- data_origin_type: other

## Embargo



## Journal



## Conference

name: MRM2025
start_date: 2025-12-08
end_date: 2025-12-13
identifier: https://mrm2025.mrs-j.org/

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## Chemical composition



## Structure for specimen



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## Fileset

- id: b9e973c5-6573-4281-a6f7-7751f1d337a2
  filename: Yen-Ju_Wu-abstract-1.pdf
  content_type: application/pdf
  size: 185880
  md5: 3340081a6900b979609e6dfbadc71528

## Thumbnail

fileset_id: b9e973c5-6573-4281-a6f7-7751f1d337a2
filename: Yen-Ju_Wu-abstract-1.pdf