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1
1
2
Europe Raw Cotton Imports in 1858, 1864 and 1865 - Charles Joseph Minard - 1866
Language Communities of Twitter - Eric Fischer - 2012
3
Stream of Scientific Collaborations between World Cities - Olivier H. Beauchesne - 2012
The Structure of Science - Kevin Boyack, Richard Klavans - 2005
4
Maps of Science: Forecasting Large Trends in Science - Richard Klavans, Kevin Boyack - 2007
The Product Space - Cesar A. Hidalgo, Bailey Klinger, Albert-Laszlo Barabasi, Ricardo Hausmann - 2007
5
The Emergence of Nanoscience & Technology - Loet Leydesdorff - 2010
History of Science Fiction - Ward Shelley - 2011
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 23rd, 2009 by German Chancellor Merkel, http://www.expedition-zukunft.de
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. 179-255. http://ivl.slis.indiana.edu/km/pub/2003-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). http://www.pnas.org/content/vol101/suppl_1/
Börner, Katy (2010) Atlas of Science: Visualizing What We Know. The MIT Press. http://scimaps.org/atlas
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. http://scimaps.org/atlas2
8
Exploring
Chemical Space
for Energy Materials
Alán Aspuru-Guzik Professor of
Chemistry and Chemical Biology Harvard University
Billions and Billions
of Molecules
http://aspuru.chem.harvard.edu Twitter: A_Aspuru_Guzik
9
Some of the challenges of
the 21st century
Clean Energy
Advanced drugs
Water purification
Molecules and materials
1082 atoms in the
observable universe
10
1060 – 10180 medium-size
molecules
Molecular screening
Quantum Mechanics
How good is this molecule
as a solar cell material?
Machine Learning
11
Molecular simulation
“ A breakthrough in machine
learning would be worth ten
Microsofts”
12
Shared Features
Timescale is important
Automated techniques
Data-driven discovery
Computational funnel
Inorganic
Materials
Organic
Materials
Organic
Pharmaceuticals
Size of search space
Level of approximation
Number of descriptors
Large
Medium
Small
Organic materials
in the larger context
US Materials Genome Initiative
Molecules most likely
to be of interest
Computational
cost
From 1060 to 106 to 10…
Initial library
Computational
screening
Synthesis
and testing
13
My research group’s
explorations of chemical space
The Harvard Clean
Energy Project Generating
renewable energy
Organic flow batteries
Storing renewable
energy
Blue Organic LED For your next
gadget or TV
Origins of life How life may have
come about?
The Harvard Clean Energy Project
The Harvard Clean
Energy Project Generating
renewable energy
Organic flow batteries
Storing renewable
energy
Blue Organic LED For your next
gadget or TV
Origins of life How life may have
come about?
14
Sheila Kennedy, MIT Power for 1.4 billion
How does an organic solar cell work?
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
10%
~35000 molecules
(1.5% of sample
space)
Energy and Environmental Science, 7, 698 (2014)
Sifting through 2.3 million molecules
16
Cle
an
En
erg
y P
roje
ct
Da
tab
ase
Organic Flow Batteries
The Harvard Clean
Energy Project Generating
renewable energy
Organic flow batteries
Storing renewable
energy
Blue Organic LED For your next
gadget or TV
Origins of life How life may have
come about?
17
Wind supply
3 weeks
Solar
supply
Grid
demand
J. Rugolo and M.J. Aziz, Energy Environ. Sci. 5, 7151 (2012)
Renewables are intermittent
What is a flow battery?
Electrolytes Electrochemical
cell
Flow
battery
Image source: Enervault
18
Vanadium flow battery
Metal free? Organic molecules?
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Rhein from Rhubarb: is a laxative and antibacterial
Blattellaquinone: is a sex pheromone female cockroaches use to attract males
Meet the quinones
Plastoquinone:
Electron shuttle in plants
Our metal-free aqueous flow battery
Computational screening of
10,000 quinone molecules
-1.0
-0.8
-0.6
-0.4
-0.2 0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6
E0 (V vs SHE)
Group: 6
Group: 6
Group: 5
Group: 3
1,2-BQ
1,4-BQ
1,2-NQ
1,4-NQ
1,5-NQ
1,7-NQ
2,6-NQ
2,3-NQ
9,10-AQ
1,4-AQ
1,2-AQ
1,10-AQ
2,9-AQ
1,7-AQ
2,6-AQ
2,3-AQ
1,5-AQ
V3+/V2+ VO2+/V3+ VO2+/VO2+ Br2/Br
-b
Intense
design cycle
Synthesize molecules
Test in flow battery
Selected molecule
20
Nature, 505, 2014, p. 195
Theory-experiment
collaboration
Alán Aspuru-Guzik Chemistry
Michael Aziz Engineering
Roy Gordon Chemistry
CHO CHO CHO CHO CHO CHO COOH COOH CN COOCH3 COOCH3 COOCH3 COOCH3 COOCH3 COOCH3
OH
OH OH
OH OH OH OH
OH
OH OH
OH
OH
OH OH OH
NH2 NH2
NH2
NH2 NH2 NH2 NH2
NH2
NH2 NH2
NH2
NH2 NH2 NH2 NH2
N(CH3)2
N(CH3)2
N(CH3)2
N(CH3)2
N(CH3)2 N(CH3)2
N(CH3)2
N(CH3)2 N(CH3)2 N(CH3)2
N(CH3)2
N(CH3)2
N(CH3)2 N(CH3)2
N(CH3)2
SH
SH
SH
SH
SH SH
SH
SH SH SH
SH
SH
SH
SH
SH
OCH3
OCH3
OCH3 OCH3 OCH3 OCH3
OCH3
OCH3 OCH3 OCH3
OCH3
OCH3
OCH3
OCH3
OCH3
CH3 CH3
CH3 CH3
CH3 CH3 CH3
CH3 CH3 CH3
CH3
CH3 CH3 CH3 CH3
SiH3
SiH3
SiH3 SiH3
SiH3 SiH3
SiH3
SiH3
SiH3 SiH3
SiH3
SiH3 SiH3 SiH3 SiH3 C2H3
C2H3 C2H3 C2H3
C2H3 C2H3 C2H3
C2H3 C2H3 C2H3 C2H3
C2H3
C2H3 C2H3
C2H3
PO3H2
PO3H2
PO3H2
PO3H2
PO3H2
PO3H2
PO3H2
PO3H2
PO3H2 PO3H2
PO3H2
PO3H2
PO3H2
PO3H2
PO3H2
F
F
F
F
F
F F F
F F
F
F
F
F F
SO3H
SO3H SO3H
SO3H
SO3H
SO3H
SO3H
SO3H
SO3H SO3H
SO3H
SO3H
SO3H
SO3H
SO3H
Cl
Cl
Cl Cl
Cl
Cl
Cl
Cl
Cl Cl
Cl
Cl
Cl
Cl
Cl
CHO
CHO
CHO
CHO
CHO
CHO
CHO
CHO
CHO
CF3 CF3
CF3
CF3
CF3 CF3
CF3 CF3
CF3 CF3
CF3
CF3 CF3
CF3
CF3
COOH
COOH
COOH
COOH
COOH COOH
COOH
COOH
COOH
COOH
COOH
COOH
COOH CN
CN
CN CN
CN
CN
CN
CN
CN
CN
CN
CN
CN CN
COOCH3
COOCH3 COOCH3
COOCH3
COOCH3
COOCH3
COOCH3 COOCH3 COOCH3
COOCH3
N(CH3)2
OCH3
PO3H2
SO3H
COOH
OH
NH2
SH
CH3
SiH3
C2H3
F
Cl
CHO
CF3
CN
COOCH3
OH
NH2
N(CH3)2
SH
OCH3
CH3
SiH3
C2H3
PO3H2
F
SO3H
Cl
CHO
CF3
COOH
CN
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
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
Ra
nk
of
ΔE
0
Low
erin
g E
0
Molecular Flow Battery Data View Blue: Stable molecule
Red: Unstable molecule X axis: Redox Potential Y axis: Free energy of Solvation ~ 100,000 molecules shown
21
Molecular Flow Battery Data View Filtering the data view
Molecular Flow Battery Data View Baseball card view
22
Molecular Flow Battery Data View Redox pathways view
Se
lec
tin
g m
ole
cu
les
is
like
da
tin
g.
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.
24
Aspuru-Guzik group, http://aspuru.chem.harvard.edu
References
DOE, ARPA-E, NSF, Samsung, Sloan Foundation
Camille and Henry Dreyfus Foundation
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)
Organic electronics Nat. Comm. 2, 437
(2011)
Nature 480, 504
(2011)
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
0
500
1000
1500
2000
2500
3000
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
Recovery Act
All Other
NASA
NIH
EPA
Interior
Agriculture
Commerce (NOAA, NIST)
Energy
NSF
US Global Change Research Program
FEBRUARY 2015 OSTP
FY 2009 figures include Recovery Act funding .
in millions of constant FY 2015 dollars
26
$0
$5
$10
$15
$20
$25
$30
$3519
70
19
74
19
78
19
82
19
86
19
90
19
94
19
98
20
02
20
06
20
10
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)
Trends in Federal Research by Discipline, FY 1970-2013obligations in billions of constant FY 2014 dollars
Source: NSF, Survey of Federal Funds for Research and Development, 2013. 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
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 http://earthobservatory.nasa.gov/IOTD/view.php?id=79256
2012
28
29
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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.
32
http://avl.ncsa.illinois.edu/what-we-do/services/media-downloads
33
http://avl.ncsa.illinois.edu/what-we-do/services/media-downloads
http://avl.ncsa.illinois.edu/what-we-do/services/media-downloads
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
35
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Producer/Script Writer: Katy Börner, Designer/Artist: Ying-Fang Shen, Sound Artist: Norbert Herber, 2013.
http://cns.iu.edu/humanexus
