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Events

ETH-Microsoft Workshop on High-Throughput Computational Chemistry 

Plenary Speakers

  • Jan Jensen

    Professor, University of Copenhagen

  • Selvan Demir

    Assistant Professor, Michigan State University

  • Thomas  Hofstetter

    Head of Department Environmental Chemistry, EAWAG

  • Michael Edmund  Beck

    Distinguished Science Fellow, Bayer AG

  • Matthias Driess

    Professor, TU Berlin

  • Robert  Franke

    Director Innovation Management Hydroformylation, Evonik

  • Wagner Brandeburgo

    Modelling and Analytics Manager, Unilever

We welcome you to attend the first ETH-Microsoft Workshop on High-Throughput Computational Chemistry, which will be held in Zurich, Switzerland. At this event, you will hear firsthand from industry leaders on their perspectives and the challenges they face in the field of computational chemistry, followed by discussions with the audience. On the following two days, you will participate in a hands-on workshop that will provide you with the skills needed to overcome challenges and accelerate computational chemistry at scale by using powerful new tools, such as AutoRXN and Accelerated DFT in Azure Quantum Elements.

AutoRXN, which is based on ETH Zurich’s Chemoton software, simulates chemical reactions by employing Microsoft Azure’s cloud high-performance computers. AutoRXN reduces reliance on resource-intensive laboratory experiments, thus drastically increasing the productivity of research and development by allowing researchers to spend their time investigating only the most promising candidates. AutoRXN can perform highly accurate quantum chemical calculations, refine results, and collect and evaluate data, saving researchers time and money. See this publication for more details.

 

Accelerated DFT empowers researchers to expedite and scale their chemical discovery pipelines by simulating the quantum-mechanical properties of molecules at an unprecedented speed—an order of magnitude faster compared to other Density Functional Theory (DFT) codes. Our managed DFT service enables researchers to perform substantially faster calculations than other DFT codes and offers a 20-fold average increase in speed compared to PySCF, a widely used open-source DFT code. See this publication for more details. 

 

Registration for this event is now closed.

 

Where: ETH Zurich, Wolfgang-Pauli-Strasse, 8093 Zurich, Switzerland

When: September 11—13, 2024

 

Fee Structure:

3-day symposium and workshop (Sept. 11—13): 200 CHF for academics, 600 CHF for all others

1-day symposium (Sept. 11 only): 100 CHF for academics, 300 CHF for all others

2-day workshop (Sept. 12—13 only): 100 CHF for academics, 300 CHF for all others

 

Agenda:

 

Day 1 Symposium:

10:00 – 10:55 Onsite registration

10:55 – 11:00 Opening Remarks

11:00 – 11:45 Michael Edmund Beck, “Quantum Chemistry for Predictive Life Science in an Industry Context”

11:45 – 12:30 Robert Franke, TBA

12:30 – 13:30 Lunch

13:30 – 14:15 Jan Jensen, “Fast and automated predictions of chemical reactivity using quantum chemistry in the age of machine learning”

14:15 – 15:00 Matthias Driess, “A quest for predictive electrosynthesis”

15:00 – 15:30 Coffee Break

15:30 – 16:15 Selvan Demir, “Powerful Single-Molecule Magnets and Qubits for Information Storage and Quantum Computing”

16:15 – 17:00 Thomas Hofstetter, “Automated Chemical Reaction Network Exploration of Oxidative Water Treatment Processes”

17:00 – 17:30 Coffee Break

17:30 - 18:15 Wagner Brandeburgo, "Automating the exploration of chemical pathways for better product control"

18:15 – 18:30 Closing remarks

19:30 – 21:30 Conference Dinner

 

Days 2 & 3: Hands-on workshop:

 

Day 2 workshop

    9:00 - 9:45 Markus Reiher, "Introduction to SCINE packages"

    9:45 - 10:30 Hongbin Liu, "Introduction to Azure Quantum Elements"

    10:30 - 11:00 Coffee break

    11:30 - 12:30 Hands-on session 1 for Azure Quantum Elements

    12:30 - 13:30 Lunch (on your own)

    13:30 - 16:00 Hands-on session 2 for Azure Quantum Elements

    16:00 - 16:30 Coffee break

    16:30 - 17:30 Markus Reiher, "Challenges and outlook for chemical reactivity"

    18:00 - 20:00 Poster session (snack and drink provided)

 

Day 3 workshop

    9:00 - 9:30 Thomas Weymuth, "Case study 1"

    9:30 - 10:00 Jan Unsleber, "Case study 2"

    10:00 - 10:30 Coffee break

    10:30 - 12:30 Hands-on session 3 for Azure Quantum Elements

    12:30 - 13:30 Lunch (on your own)

    13:30 - 17:00 Hands-on session 4 for Azure Quantum Elements

 

 

 

Registration for this event is now closed.