Ashley S. Dale

Benhour Amirian, Ashley S. Dale, Sergei Kalinin et al.

Accelerated material discovery increasingly relies on artificial intelligence and machine learning, collectively termed "AI/ML". A key challenge in using AI is ensuring that human scientists trust the models are valid and reliable. Accordingly, we define a trustworthy AI framework GIFTERS for materials science and discovery to evaluate whether reported machine learning methods are generalizable, interpretable, fair, transparent, explainable, robust, and stable. Through a critical literature review, we highlight that these are the trustworthiness principles most valued by the materials discovery community. However, we also find that comprehensive approaches to trustworthiness are rarely reported; this is quantified by a median GIFTERS score of 5/7. We observe that Bayesian studies frequently omit fair data practices, while non-Bayesian studies most frequently omit interpretability. Finally, we identify approaches for improving trustworthiness methods in artificial intelligence and machine learning for materials science by considering work accomplished in other scientific disciplines such as healthcare, climate science, and natural language processing with an emphasis on methods that may transfer to materials discovery experiments. By combining these observations, we highlight the necessity of human-in-the-loop, and integrated approaches to bridge the gap between trustworthiness and uncertainty quantification for future directions of materials science research. This ensures that AI/ML methods not only accelerate discovery, but also meet ethical and scientific norms established by the materials discovery community. This work provides a road map for developing trustworthy artificial intelligence systems that will accurately and confidently enable material discovery.

Ashley S. Dale, Mei Qiu, Foo Bin Che et al.

Much effort has been made to explain and improve the success of transfer-based attacks (TBA) on black-box computer vision models. This work provides the first attempt at a priori prediction of attack success by identifying the presence of vulnerable features within target models. Recent work by Chen and Liu (2024) proposed the manifold attack model, a unifying framework proposing that successful TBA exist in a common manifold space. Our work experimentally tests the common manifold space hypothesis by a new methodology: first, projecting feature vectors from surrogate and target feature extractors trained on ImageNet onto the same low-dimensional manifold; second, quantifying any observed structure similarities on the manifold; and finally, by relating these observed similarities to the success of the TBA. We find that shared feature representation moderately correlates with increased success of TBA (\r{ho}= 0.56). This method may be used to predict whether an attack will transfer without information of the model weights, training, architecture or details of the attack. The results confirm the presence of shared feature representations between two feature extractors of different sizes and complexities, and demonstrate the utility of datasets from different target domains as test signals for interpreting black-box feature representations.