Fabian Krüger

Fabian P. Krüger, Johan Östman, Lewis Mervin et al.

This study investigates the risks of exposing confidential chemical structures when machine learning models trained on these structures are made publicly available. We use membership inference attacks, a common method to assess privacy that is largely unexplored in the context of drug discovery, to examine neural networks for molecular property prediction in a black-box setting. Our results reveal significant privacy risks across all evaluated datasets and neural network architectures. Combining multiple attacks increases these risks. Molecules from minority classes, often the most valuable in drug discovery, are particularly vulnerable. We also found that representing molecules as graphs and using message-passing neural networks may mitigate these risks. We provide a framework to assess privacy risks of classification models and molecular representations. Our findings highlight the need for careful consideration when sharing neural networks trained on proprietary chemical structures, informing organisations and researchers about the trade-offs between data confidentiality and model openness.

Werner Ehm, Tilmann Gneiting, Alexander Jordan et al.

In the practice of point prediction, it is desirable that forecasters receive a directive in the form of a statistical functional, such as the mean or a quantile of the predictive distribution. When evaluating and comparing competing forecasts, it is then critical that the scoring function used for these purposes be consistent for the functional at hand, in the sense that the expected score is minimized when following the directive. We show that any scoring function that is consistent for a quantile or an expectile functional, respectively, can be represented as a mixture of extremal scoring functions that form a linearly parameterized family. Scoring functions for the mean value and probability forecasts of binary events constitute important examples. The quantile and expectile functionals along with the respective extremal scoring functions admit appealing economic interpretations in terms of thresholds in decision making. The Choquet type mixture representations give rise to simple checks of whether a forecast dominates another in the sense that it is preferable under any consistent scoring function. In empirical settings it suffices to compare the average scores for only a finite number of extremal elements. Plots of the average scores with respect to the extremal scoring functions, which we call Murphy diagrams, permit detailed comparisons of the relative merits of competing forecasts.