Conjugated organic polymers represent an interesting test case for computational materials design, since the search space is vast and property prediction requires some flavor of time-consuming quantum chemical calculation. Moreover, many of the physical scaling laws are known either from first-principals or empirical experimental and computational work. I'll discuss our efforts to use genetic algorithm discrete optimization to rapidly find optimal and near-optimal targets for organic solar cells, statistical data mining efforts to design physically-motivated heuristics for scaling laws, and challenges for machine learning and such statistical approaches, including the molecular conformation problem.
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