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Explorations of the Softmax Space: Knowing When the Neural Network Doesn't Know...

Sikar, Daniel, Garcez, Artur d'Avila, Weyde, Tillman

arXiv.org Artificial Intelligence

Ensuring the reliability and safety of automated decision-making is crucial. This paper proposes a new approach for measuring the reliability of predictions in machine learning models. We analyze how the outputs of a trained neural network change using clustering to measure distances between outputs and class centroids. We propose this distance as a metric to evaluate the confidence of predictions. We assign each prediction to a cluster with centroid representing the mean softmax output for all correct predictions of a given class. We then define a safety threshold for a class as the smallest distance from an incorrect prediction to the given class centroid. We evaluate the approach on the MNIST and CIFAR-10 datasets using a Convolutional Neural Network and a Vision Transformer, respectively. The results show that our approach is consistent across these data sets and network models, and indicate that the proposed metric can offer an efficient way of determining when automated predictions are acceptable and when they should be deferred to human operators.


Uncertainty Estimation and Out-of-Distribution Detection for LiDAR Scene Semantic Segmentation

Shojaei, Hanieh, Zou, Qianqian, Mehltretter, Max

arXiv.org Artificial Intelligence

Safe navigation in new environments requires autonomous vehicles and robots to accurately interpret their surroundings, relying on LiDAR scene segmentation, out-of-distribution (OOD) obstacle detection, and uncertainty computation. We propose a method to distinguish in-distribution (ID) from OOD samples and quantify both epistemic and aleatoric uncertainties using the feature space of a single deterministic model. After training a semantic segmentation network, a Gaussian Mixture Model (GMM) is fitted to its feature space. OOD samples are detected by checking if their squared Mahalanobis distances to each Gaussian component conform to a chi-squared distribution, eliminating the need for an additional OOD training set. Given that the estimated mean and covariance matrix of a multivariate Gaussian distribution follow Gaussian and Inverse-Wishart distributions, multiple GMMs are generated by sampling from these distributions to assess epistemic uncertainty through classification variability. Aleatoric uncertainty is derived from the entropy of responsibility values within Gaussian components. Comparing our method with deep ensembles and logit-sampling for uncertainty computation demonstrates its superior performance in real-world applications for quantifying epistemic and aleatoric uncertainty, as well as detecting OOD samples. While deep ensembles miss some highly uncertain samples, our method successfully detects them and assigns high epistemic uncertainty.


On the Optimization and Generalization of Two-layer Transformers with Sign Gradient Descent

Li, Bingrui, Huang, Wei, Han, Andi, Zhou, Zhanpeng, Suzuki, Taiji, Zhu, Jun, Chen, Jianfei

arXiv.org Machine Learning

The Adam optimizer is widely used for transformer optimization in practice, which makes understanding the underlying optimization mechanisms an important problem. However, due to the Adam's complexity, theoretical analysis of how it optimizes transformers remains a challenging task. Fortunately, Sign Gradient Descent (SignGD) serves as an effective surrogate for Adam. Despite its simplicity, theoretical understanding of how SignGD optimizes transformers still lags behind. In this work, we study how SignGD optimizes a two-layer transformer -- consisting of a softmax attention layer with trainable query-key parameterization followed by a linear layer -- on a linearly separable noisy dataset. We identify four stages in the training dynamics, each exhibiting intriguing behaviors. Based on the training dynamics, we prove the fast convergence but poor generalization of the learned transformer on the noisy dataset. We also show that Adam behaves similarly to SignGD in terms of both optimization and generalization in this setting. Additionally, we find that the poor generalization of SignGD is not solely due to data noise, suggesting that both SignGD and Adam requires high-quality data for real-world tasks. Finally, experiments on synthetic and real-world datasets empirically support our theoretical results.