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AI for Materials Discovery

Artificial IntelligenceUpdated Oct 5, 2026Version v1

Knowledge Timeline Gaps (1)Evidence (83)Community (0)

Evidence

Public papers linked to this topic and used as evidence for gaps, timelines, and knowledge views.

83 papers

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All83 Core33 Supporting51 Background0

Showing 25-36 of total 83 evidence records.

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2025CrossrefDirectly related1 citations

From large language models to AI agents in energy materials research: enabling discovery, design, and automation

Tongao Yao; Junming Huang; Yujie Yan; Yang Yang; Ziye Wang; Xuqiang Shao; Zhengyang Gao; Weijie Yang

Dec 19, 2025AI Agent

2025Semantic ScholarDirectly related0 citations

Quantum-Aware Generative AI for Materials Discovery: A Framework for Robust Exploration Beyond DFT Biases

Mahule Roy; G. Lambard

Dec 13, 2025arXiv.org0 influential

2025Semantic ScholarDirectly related0 citations

(Invited) AI for ALD: Accelerating Process Development, Materials Discovery, and Scale up

Angel Yanguas-Gil

Nov 24, 2025ECS Meeting Abstracts0 influential

2025Semantic ScholarDirectly related2 citations

Towards a Generalizable AI for Materials Discovery: Validation through Immersion Coolant Screening

Hyunseung Kim; Dae-Woong Jeong; Changyoung Park; Won-Ji Lee; Ha-Eun Lee; Ji-Hye Lee; Rodrigo Hormazabal; Sung-Moon Ko; Sumin Lee; Soorin Yim; Chanhui Lee; Sehui Han; Sang-Ho Cha; Woohyung Lim

Oct 27, 2025arXiv.org0 influential

2025OpenAlexSupporting evidence18 citations

AI-Accelerated Discovery of Electrocatalyst Materials

Yifan Zeng; Jun Wang; Fengwang Li; Tongliang Liu; Aoni Xu

Oct 18, 2025ACS Materials Au

2025CrossrefSupporting evidence0 citations

ML/AI Discovery of Quantum Materials

Deeya Viradia

Aug 1, 2025Journal of Undergraduate Research in Physics and Astronomy

2025CrossrefSupporting evidence8 citations

Machine learning for predictive design and optimization of high-performance thermoelectric materials: a review

Yuelin Wang; Chengquan Zhong; Jingzi Zhang; Jiakai Liu; Kailong Hu; Junjie Chen; Xi Lin

Jun 24, 2025Journal of materials Informatics

2025CrossrefSupporting evidence0 citations

Predictive modeling of 3D reconstruction trajectories for potential programmable materials

Yechun Jin; Jie Li; Qi Yu; Panghua Tian

Apr 14, 2025Frontiers in Materials

2025CrossrefSupporting evidence1 citations

Predictive Modeling of Half-Metallicity in Heusler Compound through Machine Learning Modeling

Aparna Ashok; Neeru Bhagat

Apr 7, 2025Applied Mechanics and Materials

2025OpenAlexSupporting evidence64 citations

AI-accelerated discovery of altermagnetic materials

Ze-Feng Gao; Shuai Qu; Bocheng Zeng; Yang Liu; Ji–Rong Wen; Hao Sun; Peng-Jie Guo; Zhong‐Yi Lu

Feb 22, 2025National Science Review

2025OpenAlexSupporting evidence482 citations

A generative model for inorganic materials design

Claudio Zeni; Robert Pinsler; Daniel Zügner; Andrew T. Fowler; Matthew K. Horton; Xiang Fu; Zilong Wang; Aliaksandra Shysheya; Jonathan Crabbé; Shoko Ueda; Roberto Sordillo; Lixin Sun; Jake A. Smith; Bichlien H. Nguyen; Hannes Schulz; Sarah Lewis; Chin‐Wei Huang; Ziheng Lu; Yichi Zhou; Han Yang; Hongxia Hao; Jielan Li; Chunlei Yang; Wenjie Li; Ryota Tomioka; Tian Xie

Jan 16, 2025Nature

2025PubMedSupporting evidence

Integrating mechanistic modelling with Bayesian optimisation: accelerated self-driving laboratories for RAFT polymerisation.

Wilding CYP; Bourne RA; Warren NJ

Jan 1, 2025Digital discovery

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AI for Materials Discovery — Research Evidence and Topic Memory | Kritoma