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Symposium MD01-Integrating Machine Learning and Simulations for Materials Modeling

Numerical simulations have enabled a new paradigm in materials discovery. However, they face various challenges, including: (i) high computational cost, which usually prevents the simulation of large systems over extended timescales, (ii) limited accuracy (e.g., due to lack of reliable interatomic forcefields), and (iii) difficulties when it comes to the inverse design optimization of materials (simulations are often not differentiable). On the other hand, artificial intelligence and machine learning offer a promising pathway for materials modeling and accelerated discovery of new materials with exceptional properties. However, machine learning models also face some limitations as they: (i) rely on the existence of large, consistent, and accurate datasets, (ii) excel at interpolating materials’ properties but tend to have challenges with extrapolations, (iii) by solely relying on data, can violate the laws of physics and chemistry, and (iv) typically offer limited interpretability. In that regard, data-driven machine learning models and knowledge-driven high-fidelity simulations have the potential to inform, advance, and complement each other—and to address each other’s deficiencies. This symposium builds on the idea that the lack of intimate integration between data- and knowledge-driven modeling is a missed opportunity in materials science. This symposium will explore new modeling approaches that seamlessly combine and integrate machine learning and simulations—wherein simulation informs machine learning, machine learning advance simulations, or closed-loop integrations thereof. It will bring together experts in numerical simulations and machine learning, both from academia and industry.

Topics will include:

  • Multi-fidelity models, data-fusion, and transfer learning approaches
  • Machine learning to inform simulations (e.g., machine-learned interatomic forcefields)
  • Physics-informed machine learning and symbolic learning
  • "Self-driving" simulations, reinforcement learning, and active learning
  • Graph neural networks for materials modeling
  • Automatic differentiation, inverse problems, and deep generative models
  • Machine learning for “finding needles in haystacks” in simulation output data
  • Rare events sampling and automated identification of collective variables
  • Machine learning for structural and topology optimization
  • Development of machine-learned surrogate simulators
  • Natural language processing for materials modeling
  • Use of hardware dedicated to deep learning (e.g., TPUs) to accelerate simulations
  • A tutorial complementing this symposium is tentatively planned.

Invited Speakers:

  • Amanda Barnard (The Australian National University, Australia)
  • Peter Battaglia (DeepMind, United Kingdom)
  • Kristen Brosnan (Superior Technical Ceramics, USA)
  • Chiara Daraio (California Institute of Technology, USA)
  • Pratibha Dev (Howard University, USA)
  • Claudia Draxl (Humboldt-Universität zu Berlin, Germany)
  • Victor Fung (Oak Ridge National Laboratory, USA)
  • Mario Geiger (Massachusetts Institute of Technology, USA)
  • Brian Giera (Lawrence Livermore National Laboratory, USA)
  • Pawan Goyal (Indian Institute of Technology Kharagpur, India)
  • Demis Hassabis (DeepMind, United Kingdom)
  • Sergei Kalinin (The University of Tennessee, Knoxville, USA)
  • Sinan Keten (Northwestern University, USA)
  • Arif Masud (University of Illinois at Urbana-Champaign, USA)
  • Rampi Ramprasad (Georgia Institute of Technology, USA)
  • Sam Schoenholz (Google Brain, USA)
  • Yizhou Sun (University of California, Los Angeles, USA)
  • Adama Tandia (Corning Inc., USA)
  • Shingo Urata (Asahi Glass Company, Japan)
  • Adri van Duin (The Pennsylvania State University, USA)
  • Xiaonan Wang (National University of Singapore, Singapore)
  • Qimin Yan (Temple University, USA)
  • Bilge Yildiz (Massachusetts Institute of Technology, USA)
  • Xiaolin Zheng (Stanford University, USA)

Symposium Organizers

Mathieu Bauchy
University of California, Los Angeles
Civil and Environmental Engineering

Ekin Dogus Cubuk
Google Brain

Grace Gu
University of California, Berkeley
Mechanical Engineering

Anoop Krishnan
Indian Institute of Technology Delhi
Department of Civil Engineering
No Phone for Symposium Organizer Provided , krishnan@iitd.ac.in

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