Workshop III: Complex Scientific Workflows at Extreme Computational Scales - IPAM

Workshop III: Complex Scientific Workflows at Extreme Computational Scales

Part of the Long Program New Mathematics for the Exascale: Applications to Materials Science
May 1 - 5, 2023

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, May 1, 2023

Morning Session

08:00-08:55
Check-In/Breakfast (Hosted by IPAM)
08:55-09:00
Welcome & Opening Remarks: Dean Miguel García-Garibay (Dean of Physical Sciences, UCLA) and Dima Shlyakhtenko (Director, IPAM)
SESSION CHAIR: Ping Yang (Los Alamos National Laboratory)
09:00-09:50
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)
Enabling next-generation materials science simulations by automated workflows
10:00-10:15
Break
10:15-11:05
Amedeo Perazzo (Stanford University)
Workflows for experimental facilities and the digital twin approach
11:15-11:30
Break
11:30-12:20
Deborah Bard (Lawrence Berkeley National Laboratory)
The Superfacilty Model for Connected Science

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Jan Janssen (Max-Planck-Institut für Eisenforschung)
pyiron – Rapid-prototyping and Up-scaling Workflows for the Exascale
15:30-16:00
Break
16:00-16:50
Samuel Blau (Lawrence Berkeley National Laboratory)
High-Throughput DFT and Monte Carlo for Reaction Networks and Machine Learning
17:00-17:15
Lightning Poster Session
17:15-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, May 2, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Mira Todorova (Max-Planck-Institut für Eisenforschung GmbH)
09:00-09:50
Claudia Draxl (Humboldt-Universität)
High-throughput spectroscopy and materials discovery by beyond-DFT workflows and data-analysis frameworks
10:00-10:15
Break
10:15-11:05
Alex Aiken (Stanford University)
Task-Based Programming with Legion
11:15-11:30
Break
11:30-12:20
Marcus Noack (Lawrence Berkeley Laboratory)
Advanced Gaussian Process Function Approximation and Uncertainty Quantification for Autonomous Experimentation

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Joshua Schrier (Fordham University)
Creating Complex Scientific Workflows that Reach into the Real World
15:00-15:15
Break
15:15-16:05
Maxim Ziatdinov (Oak Ridge National Laboratory)
From Human-Centric to AI-Driven Experimentation Workflows for Materials Characterization
16:15-16:30
Break
16:30-17:20
Linda Hung (Toyota Research Institute)
Bridging computation and experiment for energy materials discovery

Wednesday, May 3, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Joshua Schrier (Fordham University)
09:00-09:50
Ralf Drautz (Ruhr-Universität Bochum)
From electrons to the simulation of materials
10:00-10:15
Break
10:15-11:05
Aurora Clark (University of Utah)
A holistic, high-dimension perspective on extracting and encoding information in complex chemical systems
11:15-11:30
Break
11:30-12:20
Nestor Aguirre (SCM)
Revolutionizing Catalysis Industry through Automated Multiscale Modeling and Active Exploration of Chemical Space

Afternoon Session

12:30-12:45
Group Photo
12:30-14:30
Lunch (on your own)
14:30-15:20
Michele Ceriotti (MLPRC2)
Machine learning for atomic-scale modeling - potentials and beyond
15:30-16:00
Break
16:00-16:50
Dilworth (Dula) Parkinson (Lawrence Berkeley National Laboratory)
X-ray micro-tomography at the Advanced Light Source and National Energy Research Scientific Computing Center (NERSC) superfacility

Thursday, May 4, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Amedeo Perazzo (Stanford University)
09:00-09:50
Johannes Köster (Universität Duisburg-Essen)
Transparent, reproducible, and adaptable data analysis with Snakemake
10:00-10:15
Break
10:15-11:05
Johannes Blaschke (Lawrence Berkeley Laboratory)
ExaFEL: Achieving real-time XFEL data analysis using Exascale Hardware
11:15-11:30
Break
11:30-12:20
Seshu Yamajala (SLAC National Accelerator Laboratory)
Scaling NumPy applications from 1 CPU to thousands of GPUs

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Juliane Mueller (National Renewable Energy Laboratory)
Adaptive Computing and multi-fidelity learning
15:30-16:00
Break
16:00-16:50
Discussion

Friday, May 5, 2023

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
SESSION CHAIR: Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)
09:00-09:50
James Corbett (Lawrence Livermore National Laboratory)
Flux: a next generation resource manager for HPC and beyond
10:00-10:15
Break
10:15-11:05
Ping Yang (Los Alamos National Laboratory)
Autonomous Discovery for Separation Sciences
11:15-11:30
Break
11:30-12:20
Richard Hennig (University of Florida)
AI-driven workflows for the discovery of novel superconductors (Jason Gibson - Second author)
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