Semi-Supervised Learning for Molecular Graphs via Ensemble Consensus

Machine learning is transforming molecular sciences by accelerating property prediction, simulation, and the discovery of new molecules and materials. Acquiring labeled data in these domains is often costly and time-consuming, whereas large collections of unlabeled molecular data are readily available. Standard semi-supervised learning methods often rely on label-preserving augmentations, which are challenging to design in the molecular domain, where minor changes can drastically alter properties. In this work, we show that semi-supervised methods that rely on an ensemble consensus can boost predictive accuracy across a diverse range of molecular datasets, task types, and graph neural network architectures. We find that training with an ensemble consensus objective increases robustness in models and exhibits an effect similar to knowledge distillation; an individual member of an ensemble trained this way outperforms a full ensemble trained in a traditional supervised fashion in almost all cases. In addition, this type of semi-supervised training reduces calibration error.

Towards Out-of-Distribution Detection for breast cancer classification in Point-of-Care Ultrasound Imaging

Deep learning has shown to have great potential in medical applications. In critical domains as such, it is of high interest to have trustworthy algorithms which are able to tell when reliable assessments cannot be guaranteed. Detecting out-of-distribution (OOD) samples is a crucial step towards building a safe classifier. Following a previous study, showing that it is possible to classify breast cancer in point-of-care ultrasound images, this study investigates OOD detection using three different methods: softmax, energy score and deep ensembles. All methods are tested on three different OOD data sets. The results show that the energy score method outperforms the softmax method, performing well on two of the data sets. The ensemble method is the most robust, performing the best at detecting OOD samples for all three OOD data sets.