Clifford-Steerable Convolutional Neural Networks

We present Clifford-Steerable Convolutional Neural Networks (CS-CNNs), a novel class of $\mathrm{E}(p, q)$-equivariant CNNs. CS-CNNs process multivector fields on pseudo-Euclidean spaces $\mathbb{R}^{p,q}$. They cover, for instance, $\mathrm{E}(3)$-equivariance on $\mathbb{R}^3$ and Poincar\'e-equivariance on Minkowski spacetime $\mathbb{R}^{1,3}$. Our approach is based on an implicit parametrization of $\mathrm{O}(p,q)$-steerable kernels via Clifford group equivariant neural networks. We significantly and consistently outperform baseline methods on fluid dynamics as well as relativistic electrodynamics forecasting tasks.

Unveiling Empirical Pathologies of Laplace Approximation for Uncertainty Estimation

In this paper, we critically evaluate Bayesian methods for uncertainty estimation in deep learning, focusing on the widely applied Laplace approximation and its variants. Our findings reveal that the conventional method of fitting the Hessian matrix negatively impacts out-of-distribution (OOD) detection efficiency. We propose a different point of view, asserting that focusing solely on optimizing prior precision can yield more accurate uncertainty estimates in OOD detection while preserving adequate calibration metrics. Moreover, we demonstrate that this property is not connected to the training stage of a model but rather to its intrinsic properties. Through extensive experimental evaluation, we establish the superiority of our simplified approach over traditional methods in the out-of-distribution domain.

Catching Image Retrieval Generalization

The concepts of overfitting and generalization are vital for evaluating machine learning models. In this work, we show that the popular Recall@K metric depends on the number of classes in the dataset, which limits its ability to estimate generalization. To fix this issue, we propose a new metric, which measures retrieval performance, and, unlike Recall@K, estimates generalization. We apply the proposed metric to popular image retrieval methods and provide new insights about deep metric learning generalization.

Implicit Neural Convolutional Kernels for Steerable CNNs

Steerable convolutional neural networks (CNNs) provide a general framework for building neural networks equivariant to translations and other transformations belonging to an origin-preserving group $G$, such as reflections and rotations. They rely on standard convolutions with $G$-steerable kernels obtained by analytically solving the group-specific equivariance constraint imposed onto the kernel space. As the solution is tailored to a particular group $G$, the implementation of a kernel basis does not generalize to other symmetry transformations, which complicates the development of group equivariant models. We propose using implicit neural representation via multi-layer perceptrons (MLPs) to parameterize $G$-steerable kernels. The resulting framework offers a simple and flexible way to implement Steerable CNNs and generalizes to any group $G$ for which a $G$-equivariant MLP can be built. We apply our method to point cloud (ModelNet-40) and molecular data (QM9) and demonstrate a significant improvement in performance compared to standard Steerable CNNs.

Amortized Bayesian Inference of GISAXS Data with Normalizing Flows

Grazing-Incidence Small-Angle X-ray Scattering (GISAXS) is a modern imaging technique used in material research to study nanoscale materials. Reconstruction of the parameters of an imaged object imposes an ill-posed inverse problem that is further complicated when only an in-plane GISAXS signal is available. Traditionally used inference algorithms such as Approximate Bayesian Computation (ABC) rely on computationally expensive scattering simulation software, rendering analysis highly time-consuming. We propose a simulation-based framework that combines variational auto-encoders and normalizing flows to estimate the posterior distribution of object parameters given its GISAXS data. We apply the inference pipeline to experimental data and demonstrate that our method reduces the inference cost by orders of magnitude while producing consistent results with ABC.

Learning Generative Factors of Neuroimaging Data with Variational auto-encoders

Neuroimaging techniques produce high-dimensional, stochastic data from which it might be challenging to extract high-level knowledge about the phenomena of interest. We address this challenge by applying the framework of generative modelling to 1) classify multiple pathologies, 2) recover neurological mechanisms of those pathologies in a data-driven manner and 3) learn robust representations of neuroimaging data. We illustrate the applicability of the proposed approach to identifying schizophrenia, either followed or not by auditory verbal hallucinations. We further demonstrate the ability of the framework to learn disease-related mechanisms that are consistent with current domain knowledge. We also compare the proposed framework with several benchmark approaches and indicate its advantages.

Investigating Brain Connectivity with Graph Neural Networks and GNNExplainer

Functional connectivity plays an essential role in modern neuroscience. The modality sheds light on the brain's functional and structural aspects, including mechanisms behind multiple pathologies. One such pathology is schizophrenia which is often followed by auditory verbal hallucinations. The latter is commonly studied by observing functional connectivity during speech processing. In this work, we have made a step toward an in-depth examination of functional connectivity during a dichotic listening task via deep learning for three groups of people: schizophrenia patients with and without auditory verbal hallucinations and healthy controls. We propose a graph neural network-based framework within which we represent EEG data as signals in the graph domain. The framework allows one to 1) predict a brain mental disorder based on EEG recording, 2) differentiate the listening state from the resting state for each group and 3) recognize characteristic task-depending connectivity. Experimental results show that the proposed model can differentiate between the above groups with state-of-the-art performance. Besides, it provides a researcher with meaningful information regarding each group's functional connectivity, which we validated on the current domain knowledge.