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The 8th i-CoMSE Workshop: Machine Learning for Molecular Science

The 8th i-CoMSE Workshop: Machine Learning for Molecular Science

Registration: Open

Location: University of Minnesota Twin Cities

Workshop dates: July 22-26, 2024

Application deadline: May 15, 2024

Decision on application: May 31, 2024

This workshop is supported by funding from National Science Foundation Office of Advanced Cyberinfrastructure

Description: This workshop will provide an overview of machine learning tools applied to study molecular systems with a focus on computational molecular science. It will feature a mix of lectures and hands-on exercises running machine learning algorithms with molecular simulations on national supercomputing resources. The workshop will include a session on diversity, equity, and inclusion aspects of computational sciences. Sessions will be taught in Software Carpentry style, with approximately equal time divided between lectures and hands-on programming exercises.

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Description: This workshop will provide an overview of machine learning tools applied to study molecular systems with a focus on computational molecular science. It will feature a mix of lectures and hands-on exercises running machine learning algorithms with molecular simulations on national supercomputing resources. The workshop will include a session on diversity, equity, and inclusion aspects of computational sciences. Sessions will be taught in Software Carpentry style, with approximately equal time divided between lectures and hands-on programming exercises.

Registration: The application for the workshop can be accessed here.

Expected number of participants: 40

Equipment Needed: Students will need a laptop and have Jupyter notebooks installed. Computing resources for performing exercises will be provided in Bridges-2 at PSC.

Eligibility: Participation is limited to graduate students, undergraduate students (with junior or senior standing), postdoctoral, early career faculty, with some experience in molecular simulations and Python scripting. Applicants must be associated with an US based educational institution, national lab, or industry.

Registration Fee: The registration fee will be waived for participants from non-PhD-granting and primary undergraduate institutions (PUIs).

Financial Support: Financial support is available to cover housing (in university dormitory) for some non-local participants. A limited number of travel stipends (up to $500) are available to help broaden participation.

Organizers/Instructors:

  • Yamil Col√≥n, Notre Dame University
  • Eric Jankowski, Boise State University
  • Neeraj Rai, Mississippi State University
  • Sapna Sarupria, University of Minnesota Twin Cities
  • Jindal Shah, Oklahoma State University
  • Michael Shirts, University of Colorado, Boulder
  • Shuwen Yue, Cornell University
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The 7th i-CoMSE Workshop: Molecular Dynamics Summer School 2024

The 7th i-CoMSE Workshop: Molecular Dynamics Summer School 2024

Registration: Open

Location: Boise State University, Boise, ID

Workshop dates: July 8-12, 2024

Application deadline: April 24, 2024

Decision on application: May 8, 2024

This workshop is supported by funding from National Science Foundation

Description: Molecular dynamics (MD) simulation techniques have become an essential tools in understanding thermophysical and equilibrium properties of systems ranging from organic liquids to ionic liquids, polymers, biomolecules, solutions, zeolites, metal organic frameworks and covalent organic frameworks, etc. This course will focus on the theoretical underpinnings of MD simulations, statistical mechanics principles, and practical tools and techniques for setting up and computing macroscopic properties. Open-source MD engines including GROMACS and HOOMD will be used to demonstrate fundamental concepts.

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Description: Molecular dynamics (MD) simulation techniques have become an essential tools in understanding thermophysical and equilibrium properties of systems ranging from organic liquids to ionic liquids, polymers, biomolecules, solutions, zeolites, metal organic frameworks and covalent organic frameworks, etc. This course will focus on the theoretical underpinnings of MD simulations, statistical mechanics principles, and practical tools and techniques for setting up and computing macroscopic properties. Open-source MD engines including GROMACS and HOOMD will be used to demonstrate fundamental concepts.

Eligibility: graduate student, undergraduate student (with junior or senior standing), postdoctoral, early career faculty, and relevant industry. Apply here

Registration Fee: $150 (waived for participants from non-PhD granting institutes) after application.

Financial Aid: Financial support is available to cover housing (in university dormitory), meals, and parking cost for all non-local participants. A limited number of travel stipends ($500) are available to help broaden participation.

Expected number of participants: 40

Tranportation:

  • Nearest Airport: Boise, BOI; Uber/Lyft transportation to the University (5 minutes)

Equipment Needed: Students will need a laptop.

Organizers/Instructors

  • Eric Jankowski, Boise State University
  • Neeraj Rai, Mississippi State University
  • Sapna Sarupria, University of Minnesota
  • Jindal Shah, Oklahoma State University
  • Michael Shirts, University of Colorado Boulder
  • Amir Haji-Akbari, Yale University
  • Rachael Skye, Cornell University (Dshemuchadse lab)
  • Hemanth Haridas, University of Utah (Clark Lab)
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