Self-explaining AI as an alternative to interpretable AI

The ability to explain decisions made by AI systems is highly sought after, especially in domains where human lives are at stake such as medicine or autonomous vehicles. While it is often possible to approximate the input-output relations of deep neural networks with a few human-understandable rules, the discovery of the double descent phenomena suggests that such approximations do not accurately capture the mechanism by which deep neural networks work. Double descent indicates that deep neural networks typically operate by smoothly interpolating between data points rather than by extracting a few high level rules. As a result, neural networks trained on complex real world data are inherently hard to interpret and prone to failure if asked to extrapolate. To show how we might be able to trust AI despite these problems we introduce the concept of self-explaining AI. Self-explaining AIs are capable of providing a human-understandable explanation of each decision along with confidence levels for both the decision and explanation. For this approach to work, it is important that the explanation actually be related to the decision, ideally capturing the mechanism used to arrive at the explanation. Finally, we argue it is important that deep learning based systems include a "warning light" based on techniques from applicability domain analysis to warn the user if a model is asked to extrapolate outside its training distribution. For a video presentation of this talk see https://www.youtube.com/watch?v=Py7PVdcu7WY& .Comment: 10pgs, 2 column forma

(Q)SAR Modelling of Nanomaterial Toxicity - A Critical Review

There is an increasing recognition that nanomaterials pose a risk to human health, and that the novel engineered nanomaterials (ENMs) in the nanotechnology industry and their increasing industrial usage poses the most immediate problem for hazard assessment, as many of them remain untested. The large number of materials and their variants (different sizes and coatings for instance) that require testing and ethical pressure towards non-animal testing means that expensive animal bioassay is precluded, and the use of (quantitative) structure activity relationships ((Q)SAR) models as an alternative source of hazard information should be explored. (Q)SAR modelling can be applied to fill the critical knowledge gaps by making the best use of existing data, prioritize physicochemical parameters driving toxicity, and provide practical solutions to the risk assessment problems caused by the diversity of ENMs. This paper covers the core components required for successful application of (Q)SAR technologies to ENMs toxicity prediction, and summarizes the published nano-(Q)SAR studies and outlines the challenges ahead for nano-(Q)SAR modelling. It provides a critical review of (1) the present status of the availability of ENMs characterization/toxicity data, (2) the characterization of nanostructures that meets the need of (Q)SAR analysis, (3) the summary of published nano-(Q)SAR studies and their limitations, (4) the in silico tools for (Q)SAR screening of nanotoxicity and (5) the prospective directions for the development of nano-(Q)SAR models

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

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