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, Kangming Li, Brian DeCost et al.

Efficiently and meaningfully estimating prediction uncertainty is important for exploration in active learning campaigns in materials discovery, where samples with high uncertainty are interpreted as containing information missing from the model. In this work, the effect of different uncertainty estimation and calibration methods are evaluated for active learning when using ensembles of ALIGNN, eXtreme Gradient Boost, Random Forest, and Neural Network model architectures. We compare uncertainty estimates from ALIGNN deep ensembles to loss landscape uncertainty estimates obtained for solubility, bandgap, and formation energy prediction tasks. We then evaluate how the quality of the uncertainty estimate impacts an active learning campaign that seeks model generalization to out-of-distribution data. Uncertainty calibration methods were found to variably generalize from in-domain data to out-of-domain data. Furthermore, calibrated uncertainties were generally unsuccessful in reducing the amount of data required by a model to improve during an active learning campaign on out-of-distribution data when compared to random sampling and uncalibrated uncertainties. The impact of poor-quality uncertainty persists for random forest and eXtreme Gradient Boosting models trained on the same data for the same tasks, indicating that this is at least partially intrinsic to the data and not due to model capacity alone. Analysis of the target, in-distribution uncertainty, out-of-distribution uncertainty, and training residual distributions suggest that future work focus on understanding empirical uncertainties in the feature input space for cases where ensemble prediction variances do not accurately capture the missing information required for the model to generalize.

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.