AI and Materials III
ORAL · N53 · ID: 1067004
Presentations
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Combining generative modeling and genetic algorithm for atomistic structure search
ORAL
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Presenters
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Venkata Surya Chaitanya Kolluru
- Argonne National Laboratory
Authors
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Venkata Surya Chaitanya Kolluru
- Argonne National Laboratory
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Davis G Unruh
- Argonne National Laboratory
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Joshua T Paul
- Argonne National Laboratory
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Maria K Chan
- Argonne National Laboratory
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Using Density Functional Theory and Machine Learning to Predict the Binding Energies of Metal-organics to Organic Functional Groups for Hybrid Material Creation
ORAL
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Presenters
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Yifan Liu
- Georgia Institute of Technology
Authors
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Yifan Liu
- Georgia Institute of Technology
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Self-Supervised Learning for Material Property Prediction
ORAL
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Publication: https://arxiv.org/abs/2205.01893
Presenters
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Rishikesh Magar
- Carnegie Mellon University
Authors
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Rishikesh Magar
- Carnegie Mellon University
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Amir Barati Farimani
- Carnegie Mellon University
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Development strategies and hyperparameter optimization of Deep Learning potentials for multi-component and multi-phase Nickel-based Superalloys
ORAL
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Presenters
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Marium Mostafiz Mou
- Missouri State University
Authors
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Marium Mostafiz Mou
- Missouri State University
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Matthew J. Kindhart
- Missouri State University
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Jared L Shortt
- Missouri State University
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Ridwan Sakidja
- Missouri State University
- Physics, Astronomy and Materials Science, Missouri State University
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Accelerated Designing of Superhard B-C-O Compounds using Machine Learning and DFT
ORAL
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Presenters
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Madhubanti Mukherjee
- Georgia Institute of Technology
Authors
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Madhubanti Mukherjee
- Georgia Institute of Technology
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Comparing Structural Representations of Grain Boundaries
ORAL
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Presenters
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Braxton B Owens
- Brigham Young University
Authors
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Braxton B Owens
- Brigham Young University
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Benchmarking and Optimization of UF<sup>3</sup> Machine Learning Potential on Solids
ORAL
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Presenters
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Pawan Prakash
- University of Florida
Authors
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Pawan Prakash
- University of Florida
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Stephen R Xie
- KBR at NASA Ames
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Hendrik Krass
- University of Konstanz, Germany
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Ajinkya C Hire
- University of Florida
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Peter Hirschfeld
- University of Florida
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Matthias Rupp
- University of Konstanz, Germany
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Richard G Hennig
- University of Florida
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Evaluation of Thermal Properties of extended 2D Materials using Gaussian Approximation Potentials
ORAL
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Publication: Gaussian Approximation Potentials for Accurate Thermal Properties of 2D Materials, ACS Nano, 2023
Presenters
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Alvaro Vazquez-Mayagoitia
- Argonne National Laboratory
Authors
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Alvaro Vazquez-Mayagoitia
- Argonne National Laboratory
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Tugbey Kocabas
- Eskisehir Technical University
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Cem Sevik
- Eskisehir Technical University
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Murat Keceli
- Argonne National Laboratory
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Proton dynamics simulations of solid-acid electrolytes using active learning and equivariant neural network force fields.
ORAL
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Presenters
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Menghang (David) Wang
- Harvard University
Authors
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Menghang (David) Wang
- Harvard University
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Cameron J Owen
- Harvard University
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Yu Xie
- Harvard University
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Simon L Batzner
- Harvard University
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Albert Musaelian
- Harvard University
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Anders Johansson
- Harvard University
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Boris Kozinsky
- Harvard University
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Polymer Property Prediction via Pre-trained Large Language Model
ORAL
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Presenters
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Yuyang Wang
- Carnegie Mellon University
Authors
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Yuyang Wang
- Carnegie Mellon University
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Changwen Xu
- Carnegie Mellon University
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Amir Barati Farimani
- Carnegie Mellon University
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Performance Boosting Portable Acceleration of SISSO++ for Symbolic Descriptor Learning
ORAL
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Presenters
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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
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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
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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
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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
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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
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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
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First-Principles-Informed Machine Learning Study of Defects on the Lithium Metal Surface
ORAL
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Presenters
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Hao Yu
- Boston University
Authors
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Hao Yu
- Boston University
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Madison Morey
- Boston University
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Tianlun Huang
- Boston University
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Kubra Cilingr
- Boston University
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Ziqing Zhao
- Boston University
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Emily Ryan
- Boston University
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Brian Kulis
- Boston University
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Sahar Sharifzadeh
- Boston University
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Flat bands in full-Heusler crystals – statistical analysis with periodic table deep learning model
ORAL
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Presenters
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xiuying zhang
- National University of Singapore
Authors
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xiuying zhang
- National University of Singapore
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