{"id":2845,"date":"2019-04-01T12:22:02","date_gmt":"2019-04-01T17:22:02","guid":{"rendered":"http:\/\/hachmannlab.cbe.buffalo.edu\/?page_id=2845"},"modified":"2021-07-26T15:23:36","modified_gmt":"2021-07-26T20:23:36","slug":"nsf-big-data-spoke","status":"publish","type":"page","link":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/initiatives\/nsf-big-data-spoke\/","title":{"rendered":"NSF Big Data Spoke"},"content":{"rendered":"

NSF Big Data Spoke on Advancing a Data-Driven Discovery and Rational Design Paradigm in Chemistry<\/i><\/h3>\n

PI: Dr. Johannes Hachmann (UB); co-PIs: Dr. Geoffrey Hutchison (University of Pittsburgh), Dr. Marcus Hanwell (Kitware, Inc.)
\nNSF grant no. IIS-1761990<\/b><\/p>\n

\nThe NSF Big Data Spoke on Advancing a Data-Driven Discovery and Rational Design Paradigm in Chemistry<\/i> (funded under NSF grant no. IIS-1761990<\/a>) sets out to promote the role of modern data science in the chemical domain and to foster and coalesce a community of stakeholders. It aims to create a community-driven roadmap as well as facilitate concrete solutions that go beyond the scope of the disjointed efforts of its individual stakeholders. It thus seeks to implement some of the key findings of the 2017 NSF Division of Chemistry workshop on Framing the Role of Big Data and Modern Data Science in Chemistry<\/i><\/a>. The NSF Big Data Innovation Hubs and Spokes<\/a> ecosystem is an ideal framework to realizing this vision and accelerating progress in this high-priority area of research, and this Spoke is part of the Northeast Hub<\/a>.\n<\/p>\n

\n

The four signature initiatives of this Spoke are:\n<\/p>\n

    \n
  1. Tools:<\/b> Planning, coordination, integration, and consolidation of community-developed software tools for big data research in chemistry as well as establishing guidelines, best practices, and standards;<\/li>\n
  2. Infrastructure:<\/b> Providing access to a shared hardware infrastructure for community data sets, on-site data mining capacity, and the exploration of domain specific method and hardware issues; <\/li>\n
  3. Meetings:<\/b> Organizing regular workshops for community building, to connect solution seekers with solution providers, and to address questions ranging from strategic to technical; <\/li>\n
  4. Education:<\/b> Creating and disseminating community-developed teaching materials, including course, program, and curricular recommendations for education and workforce development that reflect a data-centric approach in chemical research. <\/li>\n<\/ol>\n
    \n

    \nHere is a list of the Spoke’s Core Stakeholders:\n<\/p>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
    Name<\/th>\nAffiliation<\/th>\nRole<\/th>\n<\/tr>\n
    Clementi, Cecilia<\/a><\/td>\nHumboldt University Berlin (Germany), Rice University<\/td>\n<\/td>\n<\/tr>\n
    Crawford, Daniel<\/a><\/td>\nVirginia Tech, MolSSI<\/td>\nMolSSI Liaison<\/td>\n<\/tr>\n
    Cummings, Peter<\/a><\/td>\nVanderbilt University<\/td>\n<\/td>\n<\/tr>\n
    Glotzer, Sharon<\/a><\/td>\nUniversity of Michigan<\/td>\n<\/td>\n<\/tr>\n
    Grover, Martha<\/a><\/td>\nGeorgia Tech<\/td>\n<\/td>\n<\/tr>\n
    Hachmann, Johannes<\/a><\/td>\nUniversity at Buffalo – SUNY<\/td>\nPI<\/td>\n<\/tr>\n
    Hanwell, Marcus<\/a><\/td>\nBrookhaven National Lab<\/td>\nco-PI, Technical Lead<\/td>\n<\/tr>\n
    Harrison, Robert<\/a><\/td>\nStony Brook University<\/td>\nIACS Liaison<\/td>\n<\/tr>\n
    Hernandez, Rigoberto<\/a><\/td>\nJohns Hopkins University<\/td>\n<\/td>\n<\/tr>\n
    Hutchison, Geoffrey<\/a><\/td>\nUniversity of Pittsburgh<\/td>\nco-PI<\/td>\n<\/tr>\n
    Isayev, Olexandr<\/a><\/td>\nCarnegie Mellon University<\/td>\n<\/td>\n<\/tr>\n
    Kulik, Heather<\/a><\/td>\nMIT<\/td>\n<\/td>\n<\/tr>\n
    Marom, Noa<\/a><\/td>\nCarnegie Mellon University<\/td>\n<\/td>\n<\/tr>\n
    McEwen, Leah Ray<\/a><\/td>\nCornell University<\/td>\n<\/td>\n<\/tr>\n
    Meredig, Bryce<\/a><\/td>\nCitrine<\/td>\n<\/td>\n<\/tr>\n
    Moore, Jonathan<\/a><\/td>\nDow Chemical<\/td>\nCACHE Liaison<\/td>\n<\/tr>\n
    Persson, Kristin<\/a><\/td>\n Lawrence Berkeley National Lab<\/td>\n<\/td>\n<\/tr>\n
    Pfaendtner, Jim<\/a><\/td>\nUniversity of Washington<\/td>\nCoMSEF Liaison<\/td>\n<\/tr>\n
    Roitberg, Adrian<\/a><\/td>\nUniversity of Florida<\/td>\n<\/td>\n<\/tr>\n
    Saxe, Paul<\/a><\/td>\nVirginia Tech, MolSSI<\/td>\nMolSSI Liaison<\/td>\n<\/tr>\n
    Schrier, Joshua<\/a><\/td>\nFordham University<\/td>\n<\/td>\n<\/tr>\n
    Sherrill, David<\/a><\/td>\nGeorgia Tech<\/td>\n<\/td>\n<\/tr>\n
    Tuckerman, Mark<\/a><\/td>\nNew York University<\/td>\n<\/td>\n<\/tr>\n
    von Lilienfeld, Anatole<\/a><\/td>\nUniversity of Vienna (Austria)<\/td>\n<\/td>\n<\/tr>\n
    Warren, James<\/a><\/td>\nNIST<\/td>\nNIST Liaison<\/td>\n<\/tr>\n
    West, Richard<\/a><\/td>\nNortheastern University<\/td>\n<\/td>\n<\/tr>\n
    White, Andrew<\/a><\/td>\nUniversity of Rochester<\/td>\n<\/td>\n<\/tr>\n
    Williams, Antony<\/a><\/td>\nEPA<\/td>\n<\/td>\n<\/tr>\n
    Wolverton, Chris<\/a><\/td>\nNorthwestern University<\/td>\n<\/td>\n<\/tr>\n
    Yaron, David<\/a><\/td>\nCarnegie Mellon University<\/td>\n<\/td>\n<\/tr>\n<\/table>\n
    \n

    Disclaimer<\/h4>\n

    \nThis material is based upon work supported by the National Science Foundation under grant no. IIS-1761990. Any opinions, findings, conclusions, and\/or recommendations expressed in this material are those of the Big Data Spoke participants and do not necessarily reflect the views of the National Science Foundation.\n<\/p>\n

    \n(Last update: 2021-07-26)<\/p>\n","protected":false},"excerpt":{"rendered":"

    NSF Big Data Spoke on Advancing a Data-Driven Discovery and Rational Design Paradigm in Chemistry PI: Dr. Johannes Hachmann (UB); co-PIs: Dr. Geoffrey Hutchison (University of Pittsburgh), Dr. Marcus Hanwell (Kitware, Inc.) NSF grant no. IIS-1761990 The NSF Big Data Spoke on Advancing a Data-Driven Discovery and Rational Design Paradigm in Chemistry (funded under NSF grant no. IIS-1761990) sets out to promote the role of modern data science in the chemical domain and to foster and coalesce a community of stakeholders. It aims to create a community-driven roadmap as well as facilitate concrete solutions that go beyond the scope of the disjointed efforts of its individual stakeholders. It thus seeks to implement some of the key findings of the 2017 NSF Division of Chemistry workshop on Framing the Role of Big Data and Modern Data Science in Chemistry. The NSF Big Data Innovation Hubs and Spokes ecosystem is an ideal framework to realizing this vision and accelerating progress in this high-priority area of research, and this Spoke is part of the Northeast Hub. The four signature initiatives of this Spoke are: Tools: Planning, coordination, integration, and consolidation of community-developed software tools for big data research in chemistry as well as establishing guidelines, best practices, and standards; Infrastructure: Providing access to a shared hardware infrastructure for community data sets, on-site data mining capacity, and the exploration of domain specific method and hardware issues; Meetings: Organizing regular workshops for community building, to connect solution seekers with solution providers, and to address questions ranging from strategic to technical; Education: Creating and disseminating community-developed teaching materials, including course, program, and curricular recommendations for education and workforce development that reflect a data-centric approach in chemical research. Here is a list of the Spoke’s Core Stakeholders: Name Affiliation Role Clementi, Cecilia Humboldt University Berlin (Germany), Rice University Crawford, Daniel Virginia Tech, MolSSI MolSSI Liaison Cummings, Peter Vanderbilt University Glotzer, Sharon University of Michigan Grover, Martha Georgia Tech Hachmann, Johannes University at Buffalo – SUNY PI Hanwell, Marcus Brookhaven National Lab co-PI, Technical Lead Harrison, Robert Stony Brook University IACS Liaison Hernandez, Rigoberto Johns Hopkins University Hutchison, Geoffrey University of Pittsburgh co-PI Isayev, Olexandr Carnegie Mellon University Kulik, Heather MIT Marom, Noa Carnegie Mellon University McEwen, Leah Ray Cornell University Meredig, Bryce Citrine Moore, Jonathan Dow Chemical CACHE Liaison Persson, Kristin Lawrence Berkeley National Lab Pfaendtner, Jim University of Washington CoMSEF Liaison Roitberg, Adrian University of Florida Saxe, Paul Virginia Tech, MolSSI MolSSI Liaison Schrier, Joshua Fordham University Sherrill, David Georgia Tech Tuckerman, Mark New York University von Lilienfeld, Anatole University of Vienna (Austria) Warren, James NIST NIST Liaison West, Richard Northeastern University White, Andrew University of Rochester Williams, Antony EPA Wolverton, Chris Northwestern University Yaron, David Carnegie Mellon University Disclaimer This material is based upon work supported by the National Science Foundation under grant no. IIS-1761990. Any opinions, findings, conclusions, and\/or recommendations expressed in this material are those of the Big Data Spoke participants and do not necessarily reflect the views of the National Science Foundation. (Last update: 2021-07-26)<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":1780,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2845","page","type-page","status-publish","hentry","entry","post-inner"],"aioseo_notices":[],"_links":{"self":[{"href":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/wp-json\/wp\/v2\/pages\/2845","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/wp-json\/wp\/v2\/comments?post=2845"}],"version-history":[{"count":0,"href":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/wp-json\/wp\/v2\/pages\/2845\/revisions"}],"up":[{"embeddable":true,"href":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/wp-json\/wp\/v2\/pages\/1780"}],"wp:attachment":[{"href":"https:\/\/hachmannlab.cbe.buffalo.edu\/index.php\/wp-json\/wp\/v2\/media?parent=2845"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}