Detecting test samples drawn sufficiently far away from the training distribution statistically or adversarially is a fundamental requirement for deploying a good classifier in many real-world machine learning applications. However, deep neural networks with the softmax classifier are known to produce highly overconfident posterior distributions even for such abnormal samples. In this paper, we propose a simple yet effective method for detecting any abnormal samples, which is applicable to any pre-trained softmax neural classifier. We obtain the class conditional Gaussian distributions with respect to (low-and upper-level) features of the deep models under Gaussian discriminant analysis, which result in a confidence score based on the Mahalanobis distance. While most prior methods have been evaluated for detecting either out-of-distribution or adversarial samples, but not both, the proposed method achieves the state-of-the-art performances for both cases in our experiments. Moreover, we found that our proposed method is more robust in harsh cases, e.g., when the training dataset has noisy labels or small number of samples. Finally, we show that the proposed method enjoys broader usage by applying it to class-incremental learning: whenever out-of-distribution samples are detected, our classification rule can incorporate new classes well without further training deep models.

Deep learning with noisy labels is practically challenging, as the capacity of deep models is so high that they can totally memorize these noisy labels sooner or later during training. Nonetheless, recent studies on the memorization effects of deep neural networks show that they would first memorize training data of clean labels and then those of noisy labels. Therefore in this paper, we propose a new deep learning paradigm called ''Co-teaching'' for combating with noisy labels. Namely, we train two deep neural networks simultaneously, and let them teach each other given every mini-batch: firstly, each network feeds forward all data and selects some data of possibly clean labels; secondly, two networks communicate with each other what data in this mini-batch should be used for training; finally, each network back propagates the data selected by its peer network and updates itself. Empirical results on noisy versions of MNIST, CIFAR-10 and CIFAR-100 demonstrate that Co-teaching is much superior to the state-of-the-art methods in the robustness of trained deep models.

Molecular Property Prediction (MPP) is a critical task in computational drug discovery, aimed at identifying molecules with desirable pharmacological and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties. Machine learning models have been widely used in this fast-growing field, with two types of models being commonly employed: traditional non-deep models and deep models.

Uncertainty estimation in large deep-learning models is a computationally challenging task, where it is difficult to form even a Gaussian approximation to the posteriordistribution.

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