Significance: Advances in machine learning have led to neural network-based methods for virtual screening, making it possible to sift through trillions of small molecules to find those that are pharmacologically important. Such methods have the potential to make chemical discoveries, but only if it is possible to untangle why models make the predictions that they do. Here we use attribution methods to investigate neural network models for small-molecule binding, and show that, while it is possible to identify pharmacophores with attribution, there is also the real possibility that a model which seems to perform perfectly instead learns spurious correlations in the underlying dataset that have nothing to do with binding chemistry. We propose an attribution-based test for determining whether a model can learn a hypothesized binding mechanism on a training set.

Contrails (condensation trails) are line-shaped ice clouds caused by aircraft and are a substantial contributor to aviation-induced climate change. Contrail avoidance is potentially an inexpensive way to significantly reduce the climate impact of aviation. An automated contrail detection system is an essential tool to develop and evaluate contrail avoidance systems. In this paper, we present a human-labeled dataset named OpenContrails to train and evaluate contrail detection models based on GOES-16 Advanced Baseline Imager (ABI) data. We propose and evaluate a contrail detection model that incorporates temporal context for improved detection accuracy. The human labeled dataset and the contrail detection outputs are publicly available on Google Cloud Storage at gs://goes_contrails_dataset.

Condensation trail (contrail) cirrus clouds cause a substantial fraction of aviation's climate impact. One proposed method for the mitigation of this impact involves modifying flight paths to avoid particular regions of the atmosphere that are conducive to the formation of persistent contrails, which can transform into contrail cirrus. Determining the success of such avoidance maneuvers can be achieved by ascertaining which flight formed each nearby contrail observed in satellite imagery. The same process can be used to assess the skill of contrail forecast models. The problem of contrail-to-flight attribution is complicated by several factors, such as the time required for a contrail to become visible in satellite imagery, high air traffic densities, and errors in wind data. Recent work has introduced automated algorithms for solving the attribution problem, but it lacks an evaluation against ground-truth data. In this work, we present a method for producing synthetic contrail detections with predetermined contrail-to-flight attributions that can be used to evaluate – or “benchmark” – and improve such attribution algorithms. The resulting performance metrics can be employed to understand the implications of using these observational data in downstream tasks, such as forecast model evaluation and the analysis of contrail avoidance trials, although the metrics do not directly quantify real-world performance. We also introduce a novel, highly scalable contrail-to-flight attribution algorithm that leverages the characteristic compounding of error induced by simulating contrail advection using numerical weather models. The benchmark shows an improvement of approximately 25 % in precision versus previous contrail-to-flight attribution algorithms, without compromising recall.

Previous work has shown that while the net effect of aircraft condensation trails (contrails) on the climate is warming, the exact magnitude of the energy forcing per meter of contrail remains uncertain. In this paper, we explore the skill of a Lagrangian contrail model (CoCiP) in identifying flight segments with high contrail energy forcing. We find that skill is greater than climatological predictions alone, even accounting for uncertainty in weather fields and model parameters. We estimate the uncertainty due to humidity by using the ensemble ERA5 weather reanalysis from the European Centre for Medium-Range Weather Forecasts (ECMWF) as Monte Carlo inputs to CoCiP. We unbias and correct under-dispersion on the ERA5 humidity data by forcing a match to the distribution of in situ humidity measurements taken at cruising altitude. We take CoCiP energy forcing estimates calculated using one of the ensemble members as a proxy for ground truth, and report the skill of CoCiP in identifying segments with large positive proxy energy forcing. We further estimate the uncertainty due to model parameters in CoCiP by performing Monte Carlo simulations with CoCiP model parameters drawn from uncertainty distributions consistent with the literature. When CoCiP outputs are averaged over seasons to form climatological predictions, the skill in predicting the proxy is 44%, while the skill of per-flight CoCiP outputs is 84%. If these results carry over to the true (unknown) contrail EF, they indicate that per-flight energy forcing predictions can reduce the number of potential contrail avoidance route adjustments by 2x, hence reducing both the cost and fuel impact of contrail avoidance.