Computational Design, Understanding, and Discovery of Novel Materials III

Presentations

• Inverse design of conjugated polymers

  Invited-In-person · Invited

  March 19, 2026, 8:00 AM – March 19, 2026, 8:36 AM

  Presenters

  • Jie Xu

    • University of Chicago

  Authors

  • Jie Xu

    • University of Chicago

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• AI-Guided Discovery of new CHIPs Comonomers

  Oral-In-person · Withdrawn

  March 19, 2026, 8:36 AM – March 19, 2026, 8:48 AM

  Presenters

  • Thomas Purcell

    • University of Arizona

  Authors

  • Thomas Purcell

    • University of Arizona

  • Maliheh Shaban Tameh

  • Veaceslav Coropceanu

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• High-throughput simulations of Fermi surfaces and quantum oscillation frequencies with automated Wannerization

  Oral-In-person · Withdrawn

  March 19, 2026, 8:48 AM – March 19, 2026, 9:00 AM

  Publication: N. Paulish, J.Qiao, and G. Pizzi, Automated prediction of Fermi surfaces and quantum oscillation frequencies from first principles, in preparation

  Presenters

  • Nataliya Paulish

    • Paul Scherrer Institute (PSI)

  Authors

  • Nataliya Paulish

    • Paul Scherrer Institute (PSI)

  • Junfeng Qiao

    • École Polytechnique Fédérale de Lausanne

  • Giovanni Pizzi

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• Bringing physical insight into machine learning through COGITO-based architectures

  Oral-In-person

  March 19, 2026, 9:00 AM – March 19, 2026, 9:12 AM

  Presenters

  • Emily Oliphant

    • Massachusetts Institute of Technology

  Authors

  • Emily Oliphant

    • Massachusetts Institute of Technology

  • Jigyasa Nigam

    • Massachusetts Institute of Technology

  • Jeffrey Grossman

    • Massachusetts Institute of Technology

  • Tess Smidt

    • Massachusetts Institute of Technology

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• Automating Computational Materials Design with Explainable AI

  Invited-In-person · Invited

  March 19, 2026, 9:12 AM – March 19, 2026, 9:48 AM

  Presenters

  • Thomas Purcell

    • University of Arizona

  Authors

  • Thomas Purcell

    • University of Arizona

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• Effective sampling of chemical space enhances materials discovery: the case of superionic Li-ion conductor Li₇Si₂S₇I

  Oral-In-person

  March 19, 2026, 9:48 AM – March 19, 2026, 10:00 AM

  Publication: 1. Nat. Commun. 12, 5561 (2021).
  2. NPJ Comput. Mater. 9, 164 (2023).
  3. J. Chem. Phys. 160, 5 (2024).
  4. Digital Discov. 4, 477 (2025).
  5. Science 383, 739 (2024).
  6. Angew. Chem. Int. Ed. 63, e202409372 (2024).
  7. Acc. Chem. Res., doi: 10.1021/acs.accounts.4c00694 (2025).

  Presenters

  • Andrij Vasylenko

    • University of Liverpool

  Authors

  • Andrij Vasylenko

    • University of Liverpool

  • Guopeng Han

  • Luke Daniels

  • Christopher Collins

  • Matthew Dyer

  • John Claridge

  • Matthew Rosseinsky

  View abstract →

• From the electride concept to an efficient machine learning method

  Oral-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:12 AM

  Publication: [1] Y. Sun et. al, Proc. Natl. Acad. Sci. U.S.A. 120, e2218405120 (2023).
  [2] Y. Sun and M. Miao, Chem 9, 443 (2023).
  [3] Y. Sun, A. Ellis, X. Chen, M. Miao, J. Am. Chem. Soc., Accepted (2025).

  Presenters

  • Maosheng Miao

    • California State University, Northridge

  Authors

  • Maosheng Miao

    • California State University, Northridge

  • Yuanhui Sun

    • California State University, Northridge

  • Austin Ellis

    • California State University, Northridge

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• Combining computational screening and experiment to discover "defect-tolerant" semiconductors for photovoltaics

  Oral-In-person

  March 19, 2026, 10:12 AM – March 19, 2026, 10:24 AM

  Presenters

  • Zhenkun Yuan

    • Dartmouth College

  Authors

  • Zhenkun Yuan

    • Dartmouth College

  • Muhammad Hasan

  • Genevieve Amobi

  • Shaham Quadir

  • Smitakshi Goswami

  • Gideon Kassa

  • Diana Dahliah

  • Andrew Pike

    • Dartmouth College

  • Guillermo Esparza

    • Univ of California, San Diego

  • Sita Dugu

  • Yagmur Coban

    • Dartmouth College

  • Andriy Zakutayev

    • National Renewable Energy Laboratory (NREL)

  • Gian-Marco Rignanese

    • Universite catholique de Louvain

  • David Fenning

    • University of California, San Diego

  • Obadiah Reid

  • Sage Bauers

    • National Renewable Energy Laboratory

  • Jifeng Liu

  • Kirill Kovnir

  • Geoffroy Hautier

  View abstract →