AI and Materials III

Presentations

• Combining generative modeling and genetic algorithm for atomistic structure search

  ORAL

  March 8, 2023, 2:30 PM – March 8, 2023, 2:42 PM

  Presenters

  • Venkata Surya Chaitanya Kolluru

    Argonne National Laboratory

  Authors

  • Venkata Surya Chaitanya Kolluru

    Argonne National Laboratory

  • Davis G Unruh

    Argonne National Laboratory

  • Joshua T Paul

    Argonne National Laboratory

  • Maria K Chan

    Argonne National Laboratory

  View abstract →

• Using Density Functional Theory and Machine Learning to Predict the Binding Energies of Metal-organics to Organic Functional Groups for Hybrid Material Creation

  ORAL

  March 8, 2023, 2:42 PM – March 8, 2023, 2:54 PM

  Presenters

  • Yifan Liu

    Georgia Institute of Technology

  Authors

  • Yifan Liu

    Georgia Institute of Technology

  View abstract →

• Self-Supervised Learning for Material Property Prediction

  ORAL

  March 8, 2023, 2:54 PM – March 8, 2023, 3:06 PM

  Publication: https://arxiv.org/abs/2205.01893

  Presenters

  • Rishikesh Magar

    Carnegie Mellon University

  Authors

  • Rishikesh Magar

    Carnegie Mellon University

  • Amir Barati Farimani

    Carnegie Mellon University

  View abstract →

• Development strategies and hyperparameter optimization of Deep Learning potentials for multi-component and multi-phase Nickel-based Superalloys

  ORAL

  March 8, 2023, 3:06 PM – March 8, 2023, 3:18 PM

  Presenters

  • Marium Mostafiz Mou

    Missouri State University

  Authors

  • Marium Mostafiz Mou

    Missouri State University

  • Matthew J. Kindhart

    Missouri State University

  • Jared L Shortt

    Missouri State University

  • Ridwan Sakidja

    Missouri State University, Physics, Astronomy and Materials Science, Missouri State University

  View abstract →

• Accelerated Designing of Superhard B-C-O Compounds using Machine Learning and DFT

  ORAL

  March 8, 2023, 3:18 PM – March 8, 2023, 3:30 PM

  Presenters

  • Madhubanti Mukherjee

    Georgia Institute of Technology

  Authors

  • Madhubanti Mukherjee

    Georgia Institute of Technology

  View abstract →

• Comparing Structural Representations of Grain Boundaries

  ORAL

  March 8, 2023, 3:30 PM – March 8, 2023, 3:42 PM

  Presenters

  • Braxton B Owens

    Brigham Young University

  Authors

  • Braxton B Owens

    Brigham Young University

  View abstract →

• Benchmarking and Optimization of UF³ Machine Learning Potential on Solids

  ORAL

  March 8, 2023, 3:42 PM – March 8, 2023, 3:54 PM

  Presenters

  • Pawan Prakash

    University of Florida

  Authors

  • Pawan Prakash

    University of Florida

  • Stephen R Xie

    KBR at NASA Ames

  • Hendrik Krass

    University of Konstanz, Germany

  • Ajinkya C Hire

    University of Florida

  • Peter Hirschfeld

    University of Florida

  • Matthias Rupp

    University of Konstanz, Germany

  • Richard G Hennig

    University of Florida

  View abstract →

• Evaluation of Thermal Properties of extended 2D Materials using Gaussian Approximation Potentials

  ORAL

  March 8, 2023, 3:54 PM – March 8, 2023, 4:06 PM

  Publication: Gaussian Approximation Potentials for Accurate Thermal Properties of 2D Materials, ACS Nano, 2023

  Presenters

  • Alvaro Vazquez-Mayagoitia

    Argonne National Laboratory

  Authors

  • Alvaro Vazquez-Mayagoitia

    Argonne National Laboratory

  • Tugbey Kocabas

    Eskisehir Technical University

  • Cem Sevik

    Eskisehir Technical University

  • Murat Keceli

    Argonne National Laboratory

  View abstract →

• Proton dynamics simulations of solid-acid electrolytes using active learning and equivariant neural network force fields.

  ORAL

  March 8, 2023, 4:06 PM – March 8, 2023, 4:18 PM

  Presenters

  • Menghang (David) Wang

    Harvard University

  Authors

  • Menghang (David) Wang

    Harvard University

  • Cameron J Owen

    Harvard University

  • Yu Xie

    Harvard University

  • Simon L Batzner

    Harvard University

  • Albert Musaelian

    Harvard University

  • Anders Johansson

    Harvard University

  • Boris Kozinsky

    Harvard University

  View abstract →

• Polymer Property Prediction via Pre-trained Large Language Model

  ORAL

  March 8, 2023, 4:18 PM – March 8, 2023, 4:30 PM

  Presenters

  • Yuyang Wang

    Carnegie Mellon University

  Authors

  • Yuyang Wang

    Carnegie Mellon University

  • Changwen Xu

    Carnegie Mellon University

  • Amir Barati Farimani

    Carnegie Mellon University

  View abstract →

• Performance Boosting Portable Acceleration of SISSO++ for Symbolic Descriptor Learning

  ORAL

  March 8, 2023, 4:30 PM – March 8, 2023, 4:42 PM

  Presenters

  • Yi Yao

    The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany, The NOMAD Laboratory at the Fritz Haber Institute of the MPG

  Authors

  • Yi Yao

    The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany, The NOMAD Laboratory at the Fritz Haber Institute of the MPG

  • Matthias Scheffler

    The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany, The NOMAD Laboratory at the Fritz Haber Institute of the MPG, The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Germany

  • Christian Carbogno

    The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany, Fritz Haber Institute of the Max Planck Society, The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Germany

  • Luca M Ghiringhelli

    1. The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany 2. Physics Department and IRIS-Adlershof of HU, Berlin, Germany, Physics Department and IRIS-Adlershof of HU, Berlin, Germany and The NOMAD Laboratory at the FHI-MPG and HU, Berlin, Germany, NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität (HU) zu Berlin; Physics Department and IRIS-Adlershof of HU zu Berlin

  • Thomas A Purcell

    The NOMAD Laboratory at the FHI-MPG and IRIS-Adlershof of HU, Berlin, Germany, The NOMAD Laboratory at the FHI of the MPG and IRIS-Adlershof of the Humboldt-Universität zu Berlin

  View abstract →

• First-Principles-Informed Machine Learning Study of Defects on the Lithium Metal Surface

  ORAL

  March 8, 2023, 4:42 PM – March 8, 2023, 4:54 PM

  Presenters

  • Hao Yu

    Boston University

  Authors

  • Hao Yu

    Boston University

  • Madison Morey

    Boston University

  • Tianlun Huang

    Boston University

  • Kubra Cilingr

    Boston University

  • Ziqing Zhao

    Boston University

  • Emily Ryan

    Boston University

  • Brian Kulis

    Boston University

  • Sahar Sharifzadeh

    Boston University

  View abstract →

• Flat bands in full-Heusler crystals – statistical analysis with periodic table deep learning model

  ORAL

  March 8, 2023, 4:54 PM – March 8, 2023, 5:06 PM

  Presenters

  • xiuying zhang

    National University of Singapore

  Authors

  • xiuying zhang

    National University of Singapore

  View abstract →