Nello Blaser

Morten Blørstad, Herman Jangsett Mostein, Nello Blaser et al.

Deep learning models struggle with uncertainty estimation. Many approaches are either computationally infeasible or underestimate uncertainty. We investigate \textit{BatchEnsemble} as a general and scalable method for uncertainty estimation across both tabular and time series tasks. To extend BatchEnsemble to sequential modeling, we introduce GRUBE, a novel BatchEnsemble GRU cell. We compare the BatchEnsemble to Monte Carlo dropout and deep ensemble models. Our results show that BatchEnsemble matches the uncertainty estimation performance of deep ensembles, and clearly outperforms Monte Carlo dropout. GRUBE achieves similar or better performance in both prediction and uncertainty estimation. These findings show that BatchEnsemble and GRUBE achieve similar performance with fewer parameters and reduced training and inference time compared to traditional ensembles.

Johannes S. Schmidt, Martin Carrasco, Ernst Röell et al.

Despite an ever-increasing interest in topological deep learning models that target higher-order datasets, there is no consensus on how to evaluate such models. This is exacerbated by the fact that topological objects permit operations, such as structural refinements, that are not appropriate for graph data. In this work, we extend MANTRA, a benchmark dataset containing manifold triangulations, to a larger class of manifolds with more diverse homeomorphism types. We show that, unlike prior claims, both graph neural networks (GNNs) and higher-order message passing (HOMP) methods can saturate the benchmark. However, we find that this is contingent on the right representation and feature assignment, emphasizing their importance in baseline models. We thus provide a novel evaluation protocol based on representational diversity and triangulation refinement. Surprisingly, we find no indication that existing models are capable of generalizing beyond the combinatorial structure of the data. This points towards a research gap in developing models that understand topological structure independent of scale. Our work thus provides the necessary scaffolding to evaluate future models and enable the development of topology-aware inductive biases.

Francesco Ballerin, Nello Blaser, Erlend Grong

Analyzing vector fields on the sphere, such as wind speed and direction on Earth, is a difficult task. Models should respect both the rotational symmetries of the sphere and the inherent symmetries of the vector fields. In this paper, we introduce a deep learning architecture that respects both symmetry types using novel techniques based on group convolutions in the 3-dimensional rotation group. This architecture is suitable for scalar and vector fields on the sphere as they can be described as equivariant signals on the 3-dimensional rotation group. Experiments show that our architecture achieves lower prediction and reconstruction error when tested on rotated data compared to both standard CNNs and spherical CNNs.

Morten Blørstad, Berent Å. S. Lunde, Nello Blaser

Updating machine learning models with new information usually improves their predictive performance, yet, in many applications, it is also desirable to avoid changing the model predictions too much. This property is called stability. In most cases when stability matters, so does explainability. We therefore focus on the stability of an inherently explainable machine learning method, namely regression trees. We aim to use the notion of empirical stability and design algorithms for updating regression trees that provide a way to balance between predictability and empirical stability. To achieve this, we propose a regularization method, where data points are weighted based on the uncertainty in the initial model. The balance between predictability and empirical stability can be adjusted through hyperparameters. This regularization method is evaluated in terms of loss and stability and assessed on a broad range of data characteristics. The results show that the proposed update method improves stability while achieving similar or better predictive performance. This shows that it is possible to achieve both predictive and stable results when updating regression trees.

Odin Hoff Gardaa, Nello Blaser

Contours or closed planar curves are common in many domains. For example, they appear as object boundaries in computer vision, isolines in meteorology, and the orbits of rotating machinery. In many cases when learning from contour data, planar rotations of the input will result in correspondingly rotated outputs. It is therefore desirable that deep learning models be rotationally equivariant. In addition, contours are typically represented as an ordered sequence of edge points, where the choice of starting point is arbitrary. It is therefore also desirable for deep learning methods to be equivariant under cyclic shifts. We present RotaTouille, a deep learning framework for learning from contour data that achieves both rotation and cyclic shift equivariance through complex-valued circular convolution. We further introduce and characterize equivariant non-linearities, coarsening layers, and global pooling layers to obtain invariant representations for downstream tasks. Finally, we demonstrate the effectiveness of RotaTouille through experiments in shape classification, reconstruction, and contour regression.

Aurora Grefsrud, Nello Blaser, Trygve Buanes

Rigorous statistical methods, including parameter estimation with accompanying uncertainties, underpin the validity of scientific discovery, especially in the natural sciences. With increasingly complex data models such as deep learning techniques, uncertainty quantification has become exceedingly difficult and a plethora of techniques have been proposed. In this case study, we use the unifying framework of approximate Bayesian inference combined with empirical tests on carefully created synthetic classification datasets to investigate qualitative properties of six different probabilistic machine learning algorithms for class probability and uncertainty estimation: (i) a neural network ensemble, (ii) neural network ensemble with conflictual loss, (iii) evidential deep learning, (iv) a single neural network with Monte Carlo Dropout, (v) Gaussian process classification and (vi) a Dirichlet process mixture model. We check if the algorithms produce uncertainty estimates which reflect commonly desired properties, such as being well calibrated and exhibiting an increase in uncertainty for out-of-distribution data points. Our results indicate that all algorithms are well calibrated, but none of the deep learning based algorithms provide uncertainties that consistently reflect lack of experimental evidence for out-of-distribution data points. We hope our study may serve as a clarifying example for researchers developing new methods of uncertainty estimation for scientific data-driven modeling.

Kristian Gundersen, Anna Oleynik, Nello Blaser et al.

We present a new data-driven model to reconstruct nonlinear flow from spatially sparse observations. The model is a version of a conditional variational auto-encoder (CVAE), which allows for probabilistic reconstruction and thus uncertainty quantification of the prediction. We show that in our model, conditioning on the measurements from the complete flow data leads to a CVAE where only the decoder depends on the measurements. For this reason we call the model as Semi-Conditional Variational Autoencoder (SCVAE). The method, reconstructions and associated uncertainty estimates are illustrated on the velocity data from simulations of 2D flow around a cylinder and bottom currents from the Bergen Ocean Model. The reconstruction errors are compared to those of the Gappy Proper Orthogonal Decomposition (GPOD) method.