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Forming a reliable judgement of a machine learning (ML) model's appropriateness for an application ecosystem is critical for its responsible use, and requires considering a broad range of factors including harms, benefits, and…

We present local ensembles, a method for detecting underspecification -- when many possible predictors are consistent with the training data and model class -- at test time in a pre-trained model. Our method uses local second-order…

In a world where Machine Learning (ML) is increasingly deployed to support decision-making in critical domains, providing decision-makers with explainable, stable, and relevant inputs becomes fundamental. Understanding how machine learning…

Out-of-distribution (OOD) detection is essential for ensuring the reliability and safety of machine learning systems. In recent years, it has received increasing attention, particularly through post-hoc detection and training-based methods.…

Machine learning methods must be trusted to make appropriate decisions in real-world environments, even when faced with out-of-distribution (OOD) samples. Many current approaches simply aim to detect OOD examples and alert the user when an…

Machine Learning (ML) models are often complex and difficult to interpret due to their 'black-box' characteristics. Interpretability of a ML model is usually defined as the degree to which a human can understand the cause of decisions…

Machine learning (ML) models that achieve high average accuracy can still underperform on semantically coherent subsets ("slices") of data. This behavior can have significant societal consequences for the safety or bias of the model in…

Accurate trajectory prediction is essential for the safe operation of autonomous vehicles in real-world environments. Even well-trained machine learning models may produce unreliable predictions due to discrepancies between training data…

The empirical success of machine learning models with many more parameters than measurements has generated an interest in the theory of overparameterisation, i.e., underdetermined models. This paradigm has recently been studied in domains…

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

Machine learning models, while progressively advanced, rely heavily on the IID assumption, which is often unfulfilled in practice due to inevitable distribution shifts. This renders them susceptible and untrustworthy for deployment in…

Semi-supervised learning plays an important role in large-scale machine learning. Properly using additional unlabeled data (largely available nowadays) often can improve the machine learning accuracy. However, if the machine learning model…

Data-driven optimization aims to translate a machine learning model into decision-making by optimizing decisions on estimated costs. Such a pipeline can be conducted by fitting a distributional model which is then plugged into the target…

Out-of-distribution (OOD) generalisation is challenging because it involves not only learning from empirical data, but also deciding among various notions of generalisation, e.g., optimising the average-case risk, worst-case risk, or…

Out-of-domain (OOD) generalization is a significant challenge for machine learning models. Many techniques have been proposed to overcome this challenge, often focused on learning models with certain invariance properties. In this work, we…

Machine learning models often encounter samples that are diverged from the training distribution. Failure to recognize an out-of-distribution (OOD) sample, and consequently assign that sample to an in-class label significantly compromises…

Despite machine learning models' success in Natural Language Processing (NLP) tasks, predictions from these models frequently fail on out-of-distribution (OOD) samples. Prior works have focused on developing state-of-the-art methods for…

Recent research underscores the pivotal role of the Out-of-Distribution (OOD) feature representation field scale in determining the efficacy of models in OOD detection. Consequently, the adoption of model ensembles has emerged as a…

Machine learning (ML) is the field of training machines to achieve high level of cognition and perform human-like analysis. Since ML is a data-driven approach, it seemingly fits into our daily lives and operations as well as complex and…

Materials property prediction models are usually evaluated using random splitting of datasets into training and test datasets, which not only leads to over-estimated performance due to inherent redundancy, typically existent in material…