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Complex Systems Chemistry at the Nexus of Chaos, Emergence, and Information Theory

The objective of this Workshop is to bring together scientists and engineers from industry, government, and academia to describe the state-of-the-art in the titular areas and to identify their current roles and potential in the chemical, manufacturing, energy, pharmaceutical, and related sectors.

The Workshop will consist of a number of lectures by leaders in the field, followed by breakout sessions in several major areas. These latter will include the role of emergence, information theory, etc. in chemical manufacturing; the challenges inherent to adopting a systems chemistry approach in areas such as the manufacturing sector; non-linear processes in manufacturing and how to “standardize” these; needs (reference data, materials, models, etc.) in this regard; and what roles NIST can/should play in this area. Ample time will be provided for presentation and discussion of the results from each session.

Speakers include:

  • Irving Epstein, Brandeis University
  • Sabre Kais, Purdue University
  • Yannis Kevrekidis, Johns Hopkins University                                        
  • István Kiss, St. Louis University                                                                  
  • Edward Ott, University of Maryland
  • Vipul Periwal, National Institutes of Health (NIH)                                              
  • Douglas Philp, Northwestern University                                
  • John Pojman, Louisiana State University
  • Antonio Politi, University of Aberdeen
  • Ayusman Sen, Pennsylvania State University
  • Kenneth Showalter, West Virginia University
  • Oliver Steinbock, Florida State University
  • Hai Wang, Stanford University                                                                  
  • Stephen Wolfram, Wolfram Research


Agenda (PDF) 


NIST Workshop on

Complex Systems Chemistry at the Nexus of Chaos, Emergence, and Information Theory

October 22-24, 2018


NIST Gaithersburg, MD Campus

Organizers: Carlos Gonzalez and André Striegel, NIST

Monday, October 22, 2018


7:30 – 8:15      Arrive/Check-in//Etc.


8:15 – 8:30      NIST welcome: Eric Lin, Director, Material Measurement Laboratory, NIST


8:30 – 9:00      Carlos Gonzalez/André Striegel


9:00 – 9:45      Keynote 1: "Machine learning for analysis and prediction of chaotic dynamics."

Edward Ott, University of Maryland


9:45 – 10:30    Keynote 2: "Quantum information and quantum computing for complex chemical systems." Sabre Kais, Purdue University


10:30 – 11:00  Break


11:00 – 12:00  Plenary 1: "Chemistry and the computational universe." Stephen Wolfram, Wolfram Research.


12:00 – 1:00    Lunch (on own)


1:00 – 1:45      Keynote 3: “Towards predicting the combustion chemistry of real, multicomponent fuels: Simplicity amid complexity.” Hai Wang, Stanford University


1:45 – 2:30      Keynote 4: “Emergent space, emergent time, emergent descriptions: Data and the computer-assisted modeling of complex systems.” Yannis Kevrekidis, Johns Hopkins University


2:30 – 3:00      Break


3:00 – 3:45      Keynote 5: “Quantifying pancreatic islet network pattern emergence during development.” Deborah Striegel, Henry Jackson Foundation


3:45 – 4:30      Keynote 6: “Synchronization measurements for decrypting the complex response of chemical reaction networks." Istvan Kiss, St. Louis University


4:30 – 5:00      NIST talk 1: “Uncertainty quantification in complex chemical systems.”

David Sheen, NIST


5:15                 Adjourn

October 23, 2018


8:15 – 8:30      Welcome Day 2: Carlos Gonzalez/André Striegel


8:30 – 9:30      Plenary 2: “Complexity as a self-generated property of multidimensional systems.” Antonio Politi, University of Aberdeen


9:30 – 10:15    Keynote 7: “System inference with small sample size in stochastic systems.”

Vipul Periwal, National Institute of Health (NIH)


10:15 – 10:45  Break


10:45 – 11:30  Keynote 8: “Chemical selforganization: Macroscopic order from microscopic processes.” Oliver Steinbock, Florida State University


11:30 – 12:15  Keynote 9: "Complex behavior in complex reaction-diffusion systems.”

Irving Epstein, Brandeis University


12:15 – 1:30    Lunch (on own)


1:30 – 2:15      Keynote 10: “Emergent collective behavior of self-powered single molecules and nanoparticles.” Ayusman Sen, Pennsylvania State University


2:15 – 3:00      Keynote 11: “Chimera states in populations of coupled chemical oscillators.”

Kenneth Showalter, West Virginia University


3:00 – 3:30      Break


3:30 – 4:15      Keynote 12: “Time-lapse and cure-on-demand polymerizations for adhesives, wood repair and art.” John Pojman, Louisiana State University


4:15 – 4:45      NIST talk 2: “Bayes Markov Monte Carlo applied to NIST chemical measurements.” Blaza Tolman, NIST


5:00 PM          Adjourn

October 24, 2018


8:30 – 9:00      Statement of purpose: Carlos Gonzalez/André Striegel


9:00 – 10:00    Breakout group discussions


10:00 – 10:30  Break


10:30 – 11:30 Breakout group discussions/Assembling notes for presentations


11:30 – 12:30  Lunch (on own)


12:30 – 1:30    Presentations by groups


1:30 – 3:00      Discussion


3:00 – 3:15      Farewell/Adjourn


If you are not registered, you will not be allowed on site. Registered attendees will receive security and campus instructions prior to the workshop.

NON U.S. CITIZENS PLEASE NOTE: All foreign national visitors who do not have permanent resident status and who wish to register for the above meeting must supply additional information. Failure to provide this information prior to arrival will result, at a minimum, in significant delays in entering the facility. Authority to gather this information is derived from United States Department of Commerce Department Administrative Order (DAO) number 207-12. 

*New Visitor Access Requirement: Effective July 21, 2014, Under the REAL ID Act of 2005, agencies, including NIST, can only accept a state-issued driver’s license or identification card for access to federal facilities if issued by states that are REAL ID compliant or have an extension. As of Monday, January 30, 2017, Federal agencies will be prohibited from accepting driver’s licenses and identification cards from the following states for accessing federal facilities: Maine, Minnesota, Missouri, Montana and Washington. For further details, please visit:

Acceptable Photo Identification:
For Non-US Citizens: Valid passport for photo identification
For US Permanent Residents: Permanent Resident/Green card for photo identification

Created August 30, 2018, Updated October 18, 2018