This event is part of Data-Driven Materials Informatics View Details

Materials Informatics: Tutorials and Hands-On

March 11 — 15, 2024

Description

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The aim of this one-week tutorial session is to lay the scientific foundations for the various workshops and events of the program. It will concentrate on two aspects:

  • data sciences and machine learning methods in a broad sense, starting from basic methods such as principal component analysis and clustering methods, to more advanced topics related to kernel methods, neural networks, generative techniques and reinforcement learning to name a few.
  • the construction and usage of databases of interest for materials science.
    The tutorial session will include both lectures and hands-on sessions.

Organizers

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C D
Claudia Draxl Humboldt-Universität zu Berlin
R K
Risi Kondor University of Chicago
G S
Gabriel Stoltz Ecole des Ponts and Inria Paris
C W
Chris Wolverton Northwestern University

Speakers

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Y C
Yuxin Chen University of Chicago
K C
Kamal Choudhary National Institute of Standards and Technology (NIST)
S C
Stefano Curtarolo Duke University
L G
Luca Ghiringhelli Friedrich-Alexander-Universität (FAU) Erlangen-Nuremberg
Y K
Yuehaw Khoo University of Chicago
V K
Vitaliy Kurlin University of Liverpool
C M
Cong Ma University of Chicago
M M
Michael Maire University of Chicago
G R
Grant Rotskoff Stanford University
K S
K.J Schmidt University of Chicago
E V
Eugene Vinitsky New York University
L W
Logan Ward Argonne National Laboratory

Schedule

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Monday, March 11, 2024
9:00-10:30 CDT
Overview of classical ML: unsupervised learning and regularized regression

Speaker: Luca Ghiringhelli (Friedrich-Alexander-Universität (FAU) Erlangen-Nuremberg)

10:30-11:00 CDT
Coffee Break
11:00-12:30 CDT
Hands On
12:30-13:30 CDT
Lunch Break
13:30-15:00 CDT
Overview of classical ML: classification methods and decision trees

Speaker: Cong Ma (University of Chicago)

15:00-15:30 CDT
Coffee Break
15:30-16:30 CDT
Hands On
Tuesday, March 12, 2024
9:00-10:30 CDT
Introduction to materials databases and NOMAD

Speaker: Claudia Draxl (Humboldt-Universität zu Berlin)

10:30-11:00 CDT
Coffee Break
11:00-12:00 CDT
Hands On
12:00-13:00 CDT
Lunch Break
13:00-14:30 CDT
From data to the extreme properties of ultra-high-temperature ceramics

Speaker: Stefano Curtarolo  (Duke University)

14:30-15:30 CDT
The Importance of Publishing Everything, and How MDF Can Help

Speaker: Logan Ward and K.J. Schmidt (Argonne National Laboratory and University of Chicago)

15:30-16:30 CDT
Social Hour
Wednesday, March 13, 2024
9:00-10:30 CDT
Overview of Neural Networks and Deep Learning

Speaker: Michael Maire (University of Chicago)

10:30-11:00 CDT
Coffee Break
11:00-12:30 CDT
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

Speaker: Kamal Choudhary (NIST)

12:30-13:30 CDT
Lunch Break
13:30-15:00 CDT
Hands On
15:00-15:30 CDT
Coffee Break
15:30-16:30 CDT
Equivariant neural networks

Speaker: Risi Kondor (University of Chicago)

Thursday, March 14, 2024
9:00-10:30 CDT
Generative Models for Molecules and Materials: Fundamentals, Opportunities, and Open Problems

Speaker: Grant Rotskoff (Stanford University)

10:30-11:00 CDT
Coffee Break
11:00-12:00 CDT
Tensor network and randomized linear algebra

Speaker: Yuehaw Khoo (University of Chicago)

12:00-13:30 CDT
Lunch Break
13:30-15:00 CDT
Hands On
15:00-15:30 CDT
Coffee Break
15:30-16:30 CDT
A mathematical analysis of GNoME and other materials databases

Speaker: Vitaliy Kurlin (University of Liverpool)

Friday, March 15, 2024
9:00-10:30 CDT
Bayesian optimization for real-world experimental design

Speaker: Yuxin Chen (University of Chicago)

10:30-11:00 CDT
Coffee Break
11:00-12:30 CDT
A tutorial in reinforcement learning

Speaker: Eugene Vinitsky (New York University)


Videos

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Overview of classical ML: unsupervised learning and regularized regression

Luca Ghiringhelli
March 11, 2024

Materials Informatics Hands On – Monday Morning, March 11


March 11, 2024

Overview of classical ML: classification methods and decision trees

Cong Ma
March 11, 2024

Materials Informatics Hands On – Monday Afternoon, March 11


March 11, 2024

Introduction to materials databases and NOMAD

Claudia Draxl
March 12, 2024

Materials Informatics Hands On – Tuesday, March 12


March 12, 2024

From data to the extreme properties of ultra-high-temperature ceramics

Stefano Curtarolo 
March 12, 2024

The Importance of Publishing Everything, and How MDF Can Help

Logan Ward and K.J. Schmidt
March 12, 2024

Overview of Neural Networks and Deep Learning

Michael Maire
March 13, 2024

JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

Kamal Choudhary
March 13, 2024

Materials Informatics Hands On – Wednesday, March 13


March 13, 2024

Equivariant neural networks

Risi Kondor
March 13, 2024

Generative Models for Molecules and Materials: Fundamentals, Opportunities, and Open Problems

Grant Rotskoff
March 14, 2024

Tensor network and randomized linear algebra

Yuehaw Khoo
March 14, 2024

Materials Informatics Hands On – Thursday, March 14


March 14, 2024

A mathematical analysis of GNoME and other materials databases

Vitaliy Kurlin
March 14, 2024

Bayesian optimization for real-world experimental design

Yuxin Chen
March 15, 2024

A tutorial in reinforcement learning

Eugene Vinitsky
March 15, 2024