ACS Spring Meeting 2021

Selected Slides of Presentations (shared with permission of the speakers)

• Thursday, April 8th 2021

  • CINF007 Even the Bonds are Bigger: The Changing Role of Librarians

    • Ye Li: Renewed fluency in collection development: Computational access and use of texts and data

    • Susan Makar: From liaison librarian to library learning program coordinator: Changing roles in a research and pandemic environment

    • Eric Snajdr: Building more bonds and widening our reach: Strategic expansion of chemical information skills instruction for undergraduates using the online environment

    • Jennifer Long: Creating an interactive library tutorial for a rapidly moved online general chemistry laboratory

    • Margaret Lafferty: Is there a role for chemistry librarians in systematic review services?

    • Holly Surbaugh: SciFi BLAST-OFF: Hosting webinar-based events to connect at a distance

    • Lydia Bello: Using breakout rooms and collaborative documents to learn about evaluating online information in general chemistry

    • Cari Kaurloto: STEM library on display: Connecting communities and resources via outreach initiatives

• Monday, April 12th 2021

  • CINF001 Innovations in Open Data Exchange and Information Dissemination

    • Allison Leung: FAIR principles and preprints: Challenges and opportunities

    • Cameron Neylon: A Tale of Two Societies: Are UK and US Chemistry Publishing Diverging on Open Access?

    • Egon Willighagen: Advancing the accuracy of open chemical information with CAS Common Chemistry

    • Timothy Sheils: Pharos: An open data resource for examining target, disease and ligand interactions

    • Ian Wetherbee: Synergy through integration of data sources

  • CINF010 Machine Learning and AI for Organic Chemistry

    • Gaurav Chopra: Guiding chemical reactions in different environments using interpretable machine learning models

    • Michael Maser: Multi-label classification models for the prediction of cross-coupling reaction conditions

    • Mingjian Wen: Accurate prediction of bond dissociation energies for molecules of any charge

• Tuesday, April 13th 2021

  • CINF010 Machine Learning and AI for Organic Chemistry

    • Alain Vaucher: Learning from literature-extracted synthesis actions for organic synthesis

    • Arnab Bose: Prediction of GC/MS calibration factors using machine learning

  • CINF005 Machine Learning in Materials Informatics - Methods and Applications

    • Xu Dong: Application of deep learning and reinforcement learning in molecular and material design

    • Maksim Kulichenko: Diversification of ML datasets via “uncertainty” as a bias potential

    • Steven Torrisi: Discovery of interpretable features in XANES spectra via random forest machine learning models

    • Roy Juganta: Machine learning for the high-performance donor/acceptor pairs for non-fullerene based organic solar cells

• Wednesday, April 14th 2021

  • CINF008 Framing FAIR: Scientific Research Data Sharing Policies, Frameworks and Principles

    • Ian Bruno: Framing FAIR (Introduction)

    • Bonnie Carroll: Making data work for cross-domain grand challenges - global collaboration to apply the FAIR principles

    • Joy Davidson: FAIRsFAIR: Supporting the journey towards FAIR

    • Ingrid Dillo: Fair and Trust: The perfect mix

    • Susan Gregurick: NIH strategic plan for data science

    • Michael Cooke: DOE office of science data resources

    • Oliver Koepler: First steps made towards a national research data infrastructure for chemistry in Germany

    • Brian Matthews: Building a physical sciences data-science service to support FAIR data

    • Robert Hanisch: NIST research data framework

    • Stuart Chalk: Making units of measure FAIR: Current efforts to digitize the SI system of units

    • Anita Bandrowski: Research resource identifiers, RRIDs, for key resources, making your paper FAIR

    • Angela Hunter: Implementing FAIR data principles at American Chemical Society publications

    • Robert Hanson: Progress toward developing an IUPAC FAIR standard for spectroscopic data description and management

    • Andrea Jacobs: CAS Common Chemistry and the value of community collaboration for chemical informatics

    • Stuart Chalk: Putting FAIR into practice for chemical data

  • CINF004 Development of macromolecular chemoinformatic representation

    • Roger Sayle: Advanced nomenclature for unusual nucleic acids

    • Tzyy-Shyang Lin: BigSMILES: A line notation for macromolecules

    • Jinbo Lee: Monomer.org - A scientific community platform for sharing HELM

    • Yulia Borodina: Representation of bio- and synthetic polymers in FDA substance indexing files

• Thursday, April 15th 2021

  • CINF003 Machine Learning and AI Techniques in Drug Discovery

    • Dipankar Roy: Machine learning voodoos with 3D-RISM-KH for predicting biological permeability

    • Jessica Stacey: Using reduced graphs to cultivate lead optimization series

    • Akos Tarcsay: Automation of building reliable models

• Friday, April 16th 2021

  • CINF009 Cultivating good data practices among chemists

    • Clair Castle: Cartooning the data champions at the University of Cambridge

    • Nicola Knight: There is no “one data practice to rule them all”

    • Parvaneh Abbaspour: Data in the disciplines: Partnership to create a chemical data workshop for small colleges

    • Judith Currano: What’s in a (file) name? Introducing data management skills in an undergraduate laboratory course

    • Nicholas Ruhs: Fostering data stewardship through innovative data literacy partnerships

    • Sunghwan Kim: Cheminformatics online chemistry course (OLCC): A community effort to introduce cheminformatics content into the undergraduate chemistry curriculum

    • Vincent Scalfani: Lowering barriers to teaching programmatic chemical information searching: A use-case demonstrating the NCBI Entrez Direct (EDirect) unix tool

    • Brian Westra: Data curation and FAIR as entrees for services

    • Jinbo Lee: ELN in academia to facilitate knowledge creation and sharing

    • Nikki Dare: Addressing the complexity of analytical data management in high throughput experimentation

    • Montana Sloan: Moving thermodynamic data into the open: Crosswalking NIST TRC data to the SciData framework

    • Dylan Johnson: SciDataLib: A python library for generation of SciData framework files in JSON-LD

    • Stuart Chalk: SciFlow: A Django/Python workflow system for processing SciData formatted JSON-LD