We address the problem of efficient phase diagram sampling by adopting active learning techniques from machine learning, and achieve an 80% reduction in the sample size (number of sampled statepoints) needed to establish the phase boundary up to a given precision in example application. Traditionally, data is collected on a uniform grid of predetermined statepoints. This approach, also known as grid search in the machine learning community, suffers from low efficiency by sampling statepoints that provide no information about the phase boundaries. We propose an active learning approach to overcome this deficiency by adaptively choosing the next most informative statepoint(s) every round. This is done by interpolating the sampled statepoints' phases by Gaussian Process regression. An acquisition function quantifies the informativeness of possible next statepoints, maximizing the information content in each subsequently sampled statepoint. We also generalize our approach with state-of-the-art batch sampling techniques to better utilize parallel computing resources. We demonstrate the usefulness of our approach in a few example simulations relevant to soft matter physics, although our algorithms are general. Our active learning enhanced phase diagram sampling method greatly accelerates research and opens up opportunities for extra-large scale exploration of a wide range of phase diagrams by simulations or experiments.

We simulate an Active Inertial Particle (AIP) model and find that inertia reduces particle motility, suppresses phase separation and results in interesting oscillatory behavior between a phase separated steady-state and a homogeneous fluid state.

When the residents of Flint learned that lead had contaminated their water system, the local government made water-testing kits available to them free of charge. e city government published the results of these tests, creating a valuable dataset that is key to understanding the causes and extent of the lead contamination event in Flint.is is the nation's largest dataset on lead in a municipal water system.In this paper, we predict the lead contamination for each household's water supply, and we study several related aspects of Flint's water troubles, many of which generalize well beyond this one city. For example, we show that elevated lead risks can be (weakly) predicted from observable home a ributes. en we explore the factors associated with elevated lead. ese risk assessments were developed in part via a crowd sourced prediction challenge at the University of Michigan. To inform Flint residents of these assessments, they have been incorporated into a web and mobile application funded by Google.org. We also explore questions of self-selection in the residential testing program, examining which factors are linked to when and how frequently residents voluntarily sample their water.

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