Accuracy and transferability of Gaussian approximation potential models for tungsten

We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian approximation potential framework, fitted to a database of first-principles density functional theory calculations. We investigate the performance of a sequence of models based on databases of increasing coverage in configuration space and showcase our strategy of choosing representative small unit cells to train models that predict properties observable only using thousands of atoms. The most comprehensive model is then used to calculate properties of the screw dislocation, including its structure, the Peierls barrier and the energetics of the vacancy-dislocation interaction. All software and raw data are available at www.libatoms.org

Near-Optimally Teaching the Crowd to Classify

How should we present training examples to learners to teach them classification rules? This is a natural problem when training workers for crowdsourcing labeling tasks, and is also motivated by challenges in data-driven online education. We propose a natural stochastic model of the learners, modeling them as randomly switching among hypotheses based on observed feedback. We then develop STRICT, an efficient algorithm for selecting examples to teach to workers. Our solution greedily maximizes a submodular surrogate objective function in order to select examples to show to the learners. We prove that our strategy is competitive with the optimal teaching policy. Moreover, for the special case of linear separators, we prove that an exponential reduction in error probability can be achieved. Our experiments on simulated workers as well as three real image annotation tasks on Amazon Mechanical Turk show the effectiveness of our teaching algorithm

Representing atomic environments

Representing atomic neighbourhood environments play an important role in high-throughput materials modelling applications. For example, machine-learning based fitting of potential energy surfaces of atomic systems requires faithful representation of chemical environments. Such representations need to be invariant to rotations and permutations of identical atoms while changing in a continuous and smooth manner with the atomic positions. The author presents a unifying view of different approaches and examine their behaviour in concrete numerical examples. Finally, the author will introduce a new way of measuring similarity of atomic environments, which intends to eliminate the shortcomings of earlier representations