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.
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?
If all went right, the analysis should be fully reproducible without the need to make any adjustments. The paper aims to find optimal locations for new parkruns, but we were not 100% sure how 'optimal' should be defined. We provide a few examples, but the code was meant to be flexible enough to allow potential decision makers to specify their own, alternative objectives. The spatial data set is also quite interesting and fun to play around with. Cave: The full analysis takes a while to run (~30+ min) and might require >= 8gb ram.
This was my third attempt at making a paper fully reproducible. To date I it's the most reproducible that I have published. I'm interested to know what stumbling blocks exist that I'm not aware of (aside from needing software like ArcGIS to fully rerun the complete analysis).