Materials design and optimization
                                        A major goal of the 
                                        Materials Genome 
                                        Initiative and 
                                        “Materials-by-
                                        Design” is the 
                                        acceleration of 
                                        materials property 
                                        optimization.
                                                   2
                        Learning properties of a material
          Another important problem 
              is to learn the underlying                        Kinetic pathways of controlled release
              physics of a new material or 
              system
                Materials specific physical 
                    parameters
                Dominant processes during 
                    fabrication or reactions to                                                    Compositional Ripening
                    external stimuli.
          Optimization and learning                                                                          Coalescence with external phase
              are two sides to the same                                                                Adsorption
              coin. In order to do either, 
              we need to perform 
              experiments to obtain                                               Flocculation
                                                                                                       Coalescence  Droplet-droplet coalescence
              measurements that tell us 
              information about the 
              system.
                 Robot Scientist
                           Autonomy in basic 
                             scientific exploration.
                           How can a robot decide 
                             on the next experiment 
                             to run, given some 
                             objective?
   “Adam,” R. King et al.  Aberystwyth University   
                                                                                  Common theme
                                                                                         What experiments to run? 
                                                                                         What are we learning?
                                                                                         How do we consider our ultimate 
                                                                                                  objective when answering these 
                                                                                                  questions?
                                                                                         How do we deal with uncertainty?
                                                                                                                                                                                                Compositional Ripening
                                                                                                                                                                                                              Coalescence with external phase
                                                                                                                                                                                                     Adsorption
                                                                                                                                                                            Flocculation
                                                                                                                                                                                                     Coalescence      Droplet-droplet coalescence
           Experiments are expensive and uncertain
         Experiments are expensive: 
                                                                 Release profile for HRP in 1 mg/ml BSA external and internal (5% PLGA)
            A single experiment can take                 100    % released
                                                                % released 24 hours later
                                                                % released 48 hours later
            a day to as long as a month                         % released 72 hours later
                                                         75     % released 96 hours later
            of laboratory time.
                                                         d
                                                         e
                                                         s
                                                        a
            Experiments are noisy:                       e
                                                         l
                                                         e
                                                         r50
                                                          
                                                         P
                                                         R
            repeated observations can                    H
                                                          
                                                         %
            produce different outcomes.
                                                         25
         Experimental decisions are 
            complex                                       0
                                                           0            25          50           75           100
               E.g. select from among                                            Time (hours)
                 hundreds of catalysts, while 
                 simultaneously tuning             Double emulsion             Vortex Speeds
                 temperatures, pressures and       fabrication:
                 concentrations.                                                  PLGA 
               Set of experiments can become              Water                                        Water
                 combinatorially large.                                              & 
                                                                                  Solve
                                                      HRP, BSA, Volume               nt               BSA, Volume
                                                                               PLGA, Volume