This paper presents a fine example of high-throughput computational materials screening studies, mainly focusing on the carbon nanoclusters of different sizes. In the paper, a set of diverse empirical and machine-learned interatomic potentials, which are commonly used to simulate carbonaceous materials, is benchmarked against the higher-level density functional theory (DFT) data, using a range of diverse structural features as the comparison criteria. Trying to reproduce the data presented here (even if you only consider a subset of the interaction potentials) will help you devise an understanding as to how you could approach a high-throughput structure prediction problem. Even though we concentrate here on isolated/finite nanoclusters, AIRSS (and other similar approaches like USPEX, CALYPSO, GMIN, etc.,) can also be used to predict crystal structures of different class of materials with applications in energy storage, catalysis, hydrogen storage, and so on.
The results of this paper have been used in multiple subsequent studies as a benchmark against which other methods of performing the same calculation have been tested. Other groups have challenged the results as suffering from finite size effects, in particular the calculations on mixtures of cubic and hexagonal ice. Should there be time during in the event, participants could check this by performing calculations on larger unit cells. Each individual calculation should converge adequately within 96 hours making it amenable to a HPC ReproHack. Given modern HPC hardware many such calculations could be run concurrently on a single HPC node.
This paper proposes a probabilistic planner that can solve goal-conditional tasks such as complex continuous control problems. The approach reaches state-of-the-art performance when compared to current deep reinforcement learning algorithms. However, the method relies on an ensemble of deep generative models and is computationally intensive. It would be interesting to reproduce the results presented in this paper on their robotic manipulation and navigation problems as these are very challenging problems that current reinforcement learning methods cannot easily solve (and when they do, they require a significantly larger number of experiences). Can the results be reproduced out-of-the-box with the provided code?