Europe Raw Cotton Imports in 1858, 1864 and Charles Joseph Minard

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2 Europe Raw Cotton Imports in 1858, 1864 and Charles Joseph Minard Language Communities of Twitter - Eric Fischer

3 Stream of Scientific Collaborations between World Cities - Olivier H. Beauchesne The Structure of Science - Kevin Boyack, Richard Klavans

4 Maps of Science: Forecasting Large Trends in Science - Richard Klavans, Kevin Boyack The Product Space - Cesar A. Hidalgo, Bailey Klinger, Albert-Laszlo Barabasi, Ricardo Hausmann

5 The Emergence of Nanoscience & Technology - Loet Leydesdorff History of Science Fiction - Ward Shelley

6 Ingo Gunther's Worldprocessor globe design on display at the Giant Geo Cosmos OLED Display at the Museum of Emerging Science and Innovation in Tokyo, Japan Science Maps in Expedition Zukunft science train visiting 62 cities in 7 months, 12 coaches, 300 m long. Opening was on April 23 rd, 2009 by German Chancellor Merkel, 6

7 References Börner, Katy, Chen, Chaomei, and Boyack, Kevin. (2003). Visualizing Knowledge Domains. In Blaise Cronin (Ed.), ARIST, Medford, NJ: Information Today, Volume 37, Chapter 5, pp borner-arist.pdf Shiffrin, Richard M. and Börner, Katy (Eds.) (2004). Mapping Knowledge Domains. Proceedings of the National Academy of Sciences of the United States of America, 101(Suppl_1). Börner, Katy (2010) Atlas of Science: Visualizing What We Know. The MIT Press. Scharnhorst, Andrea, Börner, Katy, van den Besselaar, Peter (2012) Models of Science Dynamics. Springer Verlag. Katy Börner, Michael Conlon, Jon Corson-Rikert, Cornell, Ying Ding (2012) VIVO: A Semantic Approach to Scholarly Networking and Discovery. Morgan & Claypool. Katy Börner and David E Polley (2014) Visual Insights: A Practical Guide to Making Sense of Data. The MIT Press. Börner, Katy (2015) Atlas of Knowledge: Anyone Can Map. The MIT Press. 7

8 Billions and Billions of Molecules Alán Aspuru-Guzik Professor of Chemistry and Chemical Biology Harvard University Twitter: A_Aspuru_Guzik Exploring Chemical Space for Energy Materials 8

9 Some of the challenges of the 21 st century Clean Energy Advanced drugs Water purification Molecules and materials atoms in the observable universe 9

10 medium-size molecules Molecular screening How good is this molecule as a solar cell material? Quantum Mechanics Machine Learning 10

11 Molecular simulation A breakthrough in machine learning would be worth ten Microsofts 11

12 Organic materials in the larger context Organic Materials Number of descriptors Size of search space Level of approximation Large Medium Small Shared Features Timescale is important Automated techniques Data-driven discovery Computational funnel Inorganic Materials Organic Pharmaceuticals US Materials Genome Initiative From 1060 to 106 to 10 Initial library Computational screening Synthesis and testing Computational cost Molecules most likely to be of interest 12

13 My research group s explorations of chemical space The Harvard Clean Energy Project Generating renewable energy Blue Organic LED For your next gadget or TV Organic flow batteries Storing renewable energy Origins of life How life may have come about? The Harvard Clean Energy Project The Harvard Clean Energy Project Generating renewable energy Blue Organic LED For your next gadget or TV Organic flow batteries Storing renewable energy Origins of life How life may have come about? 13

14 Power for 1.4 billion Sheila Kennedy, MIT How does an organic solar cell work? 14

15 Idle computers to the rescue! 30,000 CPU years 25,000 molecules /day 35 million conformers 500 million quantum calculations Largest quantum chemistry survey carried out to date Sifting through 2.3 million molecules 10% ~35000 molecules (1.5% of sample space) Energy and Environmental Science, 7, 698 (2014) 15

16 Clean Energy Project Database Organic Flow Batteries The Harvard Clean Energy Project Generating renewable energy Blue Organic LED For your next gadget or TV Organic flow batteries Storing renewable energy Origins of life How life may have come about? 16

17 Renewables are intermittent Wind supply Solar supply Grid demand 3 weeks J. Rugolo and M.J. Aziz, Energy Environ. Sci. 5, 7151 (2012) What is a flow battery? Electrolytes Electrochemical cell Flow battery Image source: Enervault 17

18 Vanadium flow battery Metal free? Organic molecules? 18

19 Meet the quinones Plastoquinone: Electron shuttle in plants Rhein from Rhubarb: is a laxative and antibacterial Blattellaquinone: is a sex pheromone female cockroaches use to attract males Our metal-free aqueous flow battery Group: 6 Group: 6 Group: 5 Group: 3 b V 3+ /V 2+ VO2+ /V 3+ VO 2 + /VO 2+ Br 2 /Br - 1,5-AQ 2,3-AQ 2,6-AQ 1,7-AQ 2,9-AQ 1,10-AQ 1,2-AQ 1,4-AQ 9,10-AQ 2,3-NQ 2,6-NQ 1,7-NQ 1,5-NQ 1,4-NQ 1,2-NQ 1,4-BQ Intense design cycle 1,2-BQ E 0 (VvsSHE) Computational screening of 10,000 quinone molecules Synthesize molecules Test in flow battery Selected molecule 19

20 Theory-experiment collaboration Michael Aziz Engineering Roy Gordon Chemistry Alán Aspuru-Guzik Chemistry Nature, 505, 2014, p COOCH 3 CHO CHO COOCH 3 COOCH 3 COOCH 3 COOCH 3 COOH COOH CHO COOCH 3 CHO CHO COOCH 3 CHO CN COOCH CN COOH CF 3 COOH COOCH 3 CN CN COOH COOH COOCH 3 CN COOCH 3 CN CF 3 COOCH 3 CHO COOCH 3 COOCH 3 CN CN COOH CF 3 COOH CN CHO CN COOCH 3 COOH CHO CN SO 3H CN CN COOH COOH Molecular Flow Battery Data View COOCH 3 CN COOH CF 3 SO 3H CN CF 3 CF 3 CN COOH COOCH 3 CN COOH CF 3 CHO OCH CHO Cl F PO 3H 2 SO 3H SO 3H PO 3H 2 CF 3 CF 3 CHO SO 3H CF 3 CF 3 CF 3 Blue: CF 3 Stable molecule Cl Cl CHO SO 3H Cl CHO SO 3H SO 3H Cl Red: Unstable molecule PO 3H 2 F SO 3H PO 3H 2 Cl PO 3H 2 Cl PO 3H 2 PO 3H 2 COOH PO 3H 2 Cl CF 3 CF 3 COOH PO 3H 2 PO 3H 2 Cl COOH SO 3H PO 3H 2 CF 3 PO 3H 2 Cl CF 3 F Cl Rank of ΔE SO 3H PO 3H 2 OCH 3 SO 3H F C 2H 3 Cl CHO F Cl F F F X axis: Redox Potential Cl F Cl F Cl SO 3H SiH 3 PO 3H 2 CHO F PO 3H 2 SO 3H SiH 3 F F SiH 3 F SO 3H F F OCH 3 OCH 3 OCH 3 OCH 3 SiH Y F axis: Free energy 3 PO 3H 2 of SiH 3 Solvation SiH 3 SO 3H SiH 3 SiH 3 SiH 3 SiH 3 Cl CHO N(CH 3) 2 C 2H C 2H 3 SiH 3 CH 3 SiH 3 C 2H 3 C 2H 3 C 2H 3 SiH 3 SiH 3 OCH 3 C 2H 3 C 2H 3 C 2H 3 C 2H 3 CH 3 CH 3 SiH 3 SiH 3 C 2H 3 C 2H 3 C CH 3 CH 3 CH 3 SH ~ 100,000 molecules 2H 3 shown N(CH 3) 2 OCH 3 SH N(CH 3) 2 CH 3 CH 3 CH 3 OCH 3 OCH 3 OCH 3 OH OCH 3 C 2H 3 C 2H 3 OCH 3 C 2H 3 SH OCH 3 C 2H 3 CH 3 CH 3 CH 3 CH 3 SO 3H PO 3H 2 SiH 3 Lowering E N(CH 3) 2 SH NH 2 OCH 3 SH OH SH OH N(CH 3) 2 CH 3 CH 3 SH SH N(CH 3) 2 SH SH SH OH SH N(CH 3) 2 N(CH 3) 2 SH N(CH 3) 2 N(CH 3) 2 N(CH 3) 2 NH 2 OH OH OH OH NH 2 OH OH CH 3 OCH 3 NH 2 SH OH N(CH 3) 2 OCH 3 SH N(CH 3) 2 N(CH 3) 2 N(CH 3) 2 SH OH OH OH CH 3 SH OH 1 OH NH 2 NH 2 N(CH 3) 2 NH 2 NH 2 NH 2 NH 2 OH NH 2 NH 2 N(CH 3) 2 NH 2 NH 2 NH 2 NH 2 NH 2 1,10-AQ 1,2-AQ 1,2-BQ 1,2-NQ 1,4-AQ 1,4-BQ 1,4-NQ 1,5-AQ 1,5-NQ 1,7-NQ 1,7-AQ 2,3-AQ 2,3-NQ 2,6-AQ 2,6-NQ 2,9-AQ 9,10-AQ 20

21 Molecular Flow Battery Data View Filtering the data view Molecular Flow Battery Data View Baseball card view 21

22 Selecting molecules is like dating. Molecular Flow Battery Data View Redox pathways view 22

23 Organic LED Screening Synthetizability voting tool To design something really well you have to get it. You have to really grok what it s all about. It takes a passionate commitment to really thoroughly understand something. Chew it up, not quickly swallow it. Most people don t take time to do that. 23

24 Aspuru-Guzik group, References Clean Energy Project J. Phys. Chem. Lett. 2, 2241 (2011) Energy Environ. Sci. 4, 4849 (2011) Energy Environ Sci 7, 698 (2014) Organic Flow Battery Nature 505, 195 (2014) Chemical Science. Advance (2014) Origins of life J Comp Theo Chem 10, 2097 (2014 DOE, ARPA-E, NSF, Samsung, Sloan Foundation Camille and Henry Dreyfus Foundation Organic electronics Nat. Comm. 2, 437 (2011) Nature 480, 504 (2011) 24

25 Utilizing Visual Insights in Science and Technology Policymaking Kei Koizumi AAAS Annual Meeting February 2015 For the session Visualization Insights from Big Data: Envisioning Science, Engineering, and Innovation US Global Change Research Program 3000 Recovery Act 2500 All Other NASA 2000 NIH 1500 EPA Interior 1000 Agriculture 500 Commerce (NOAA, NIST) Energy 0 NSF in millions of constant FY 2015 dollars FEBRUARY 2015 OSTP FY 2009 figures include Recovery Act funding. 25

26 Trends in Federal Research by Discipline, FY obligations in billions of constant FY 2014 dollars $35 $30 $25 $20 $15 $10 $5 $0 Source: NSF, Survey of Federal Funds for Research and Development, FY 2012 and 2013 data are preliminary. Constant-dollar conversions based on OMB's GDP deflators. FY 2009 and 2010 include Recovery Act obligations. DECEMBER 2013 OSTP Life Scis. Engineering Physical Scis. Env. Scis. Math / Comp. Scis. Social Sciences Psychology Other * * - Other includes research not classified (includes basic research and applied research; excludes development and R&D facilities) 26

27 Science Funding and Short-Term Economic Activity, Bruce A. Weinberg, Jason Owen-Smith, Rebecca Rosen, Lou Schwarz, Barbara McFadden Allen, Roy Weiss, Julia Lane. Published 4 April 2014, Science 343, 41 (2014) NASA Earth Observatory, EOS Project Science Office, NASA Goddard Space Flight Center Visualizing the 2012 Sea Ice Minimum URL

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31 Thank you Kei Koizumi Disclaimer: The views expressed here are my own and do not represent the views of the Office of Science and Technology Policy or any other organization. 31

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34 Still from the new full dome show Solar Superstorms. Visualization of scientific numerical model reveals a turbulent front generated by a solar wind interacting with Earth s magnetic field during a powerful solar storm. Large disturbances, including high velocity jets, can penetrate deep inside the Earth s magneto-sphere and result in space weather effects such as loss of communications satellites and wide spread blackouts. Numerical simulation by Homa Karimabadi, Mahidhar Tatineni and Vadim Roytershteyn, University of California, San Diego. Visualization by the Advanced Visualization Lab (Donna Cox, Robert Patterson, Stuart Levy, AJ Christensen, Kalina Borkiewicz, Jeff Carpenter) at NCSA. Funded in part by the National Science Foundation. Q&A 34

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36 Producer/Script Writer: Katy Börner, Designer/Artist: Ying-Fang Shen, Sound Artist: Norbert Herber,