AI for Molecular Mechanism Discovery - Theory and Hands-on Workshop
by
FIAS, 0.200
Center for Scientific Computing, Campus Riedberg, Goethe University
The AI for Molecular Mechanism Discovery (in short aimmd) is an algorithm to autonomously steer (a large number of) molecular dynamics simulations to efficiently sample and understand rare molecular transition events.
The workshop will introduce the basic concepts of transition path sampling (TPS) before participants will learn about the theory behind aimmd. Using successful applications of aimmd to molecular systems as examples, participants will learn best practices for performing a successful aimmd sampling campaign. Finally, participants will apply and deepen their knowledge in a number of hands-on sessions in which they learn how to use the aimmd python library.
Location: Takes place at the campus Riedberg of Goethe University Frankfurt in the FIAS, room 0.200. Detailed travel directions will be provided to accepted participants in advance.
Eligibility: Exclusive to members of academic institutions. The organizers reserve the right to revoke non-eligible registrations!
Key Topics:
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Introduction to TPS, covering the theory behind transition path sampling.
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Introduction to the AI for Molecular Mechanism Discovery, covering the theory behind aimmd.
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Best practices and tricks for aimmd users, explained and introduced using successful applications of aimmd to (bio)molecular systems as examples.
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Hands-on sessions using the aimmd python library, converting the theoretical knowledge into practical experience by performing an aimmd simulation from start to analysis.
Prerequisites:
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Proficiency in shell commands and Python
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Familiarity with GROMACS
Registration Fee: None (exclusive to academic institution members)
Organization: Organized by the NHR-SW.
Daily Timings: 10:00–18:00
NHR-SW@Goethe University Frankfurt