Everybody Needs a Little HELP: Explaining Graphs via Hierarchical Concepts

Graph neural networks (GNNs) have led to major breakthroughs in a variety of domains such as drug discovery, social network analysis, and travel time estimation. However, they lack interpretability which hinders human trust and thereby deployment to settings with high-stakes decisions. A line of interpretable methods approach this by discovering a small set of relevant concepts as subgraphs in the last GNN layer that together explain the prediction. This can yield oversimplified explanations, failing to explain the interaction between GNN layers. To address this oversight, we provide HELP (Hierarchical Explainable Latent Pooling), a novel, inherently interpretable graph pooling approach that reveals how concepts from different GNN layers compose to new ones in later steps. HELP is more than 1-WL expressive and is the first non-spectral, end-to-end-learnable, hierarchical graph pooling method that can learn to pool a variable number of arbitrary connected components. We empirically demonstrate that it performs on-par with standard GCNs and popular pooling methods in terms of accuracy while yielding explanations that are aligned with expert knowledge in the domains of chemistry and social networks. In addition to a qualitative analysis, we employ concept completeness scores as well as concept conformity, a novel metric to measure the noise in discovered concepts, quantitatively verifying that the discovered concepts are significantly easier to fully understand than those from previous work. Our work represents a first step towards an understanding of graph neural networks that goes beyond a set of concepts from the final layer and instead explains the complex interplay of concepts on different levels.

HEALNet -- Hybrid Multi-Modal Fusion for Heterogeneous Biomedical Data

Technological advances in medical data collection such as high-resolution histopathology and high-throughput genomic sequencing have contributed to the rising requirement for multi-modal biomedical modelling, specifically for image, tabular, and graph data. Most multi-modal deep learning approaches use modality-specific architectures that are trained separately and cannot capture the crucial cross-modal information that motivates the integration of different data sources. This paper presents the Hybrid Early-fusion Attention Learning Network (HEALNet): a flexible multi-modal fusion architecture, which a) preserves modality-specific structural information, b) captures the cross-modal interactions and structural information in a shared latent space, c) can effectively handle missing modalities during training and inference, and d) enables intuitive model inspection by learning on the raw data input instead of opaque embeddings. We conduct multi-modal survival analysis on Whole Slide Images and Multi-omic data on four cancer cohorts of The Cancer Genome Atlas (TCGA). HEALNet achieves state-of-the-art performance, substantially improving over both uni-modal and recent multi-modal baselines, whilst being robust in scenarios with missing modalities.

In-Domain Self-Supervised Learning Can Lead to Improvements in Remote Sensing Image Classification

Self-supervised learning (SSL) has emerged as a promising approach for remote sensing image classification due to its ability to leverage large amounts of unlabeled data. In contrast to traditional supervised learning, SSL aims to learn representations of data without the need for explicit labels. This is achieved by formulating auxiliary tasks that can be used to create pseudo-labels for the unlabeled data and learn pre-trained models. The pre-trained models can then be fine-tuned on downstream tasks such as remote sensing image scene classification. The paper analyzes the effectiveness of SSL pre-training using Million AID - a large unlabeled remote sensing dataset on various remote sensing image scene classification datasets as downstream tasks. More specifically, we evaluate the effectiveness of SSL pre-training using the iBOT framework coupled with Vision transformers (ViT) in contrast to supervised pre-training of ViT using the ImageNet dataset. The comprehensive experimental work across 14 datasets with diverse properties reveals that in-domain SSL leads to improved predictive performance of models compared to the supervised counterparts.

SHARCS: Shared Concept Space for Explainable Multimodal Learning

Multimodal learning is an essential paradigm for addressing complex real-world problems, where individual data modalities are typically insufficient to accurately solve a given modelling task. While various deep learning approaches have successfully addressed these challenges, their reasoning process is often opaque; limiting the capabilities for a principled explainable cross-modal analysis and any domain-expert intervention. In this paper, we introduce SHARCS (SHARed Concept Space) -- a novel concept-based approach for explainable multimodal learning. SHARCS learns and maps interpretable concepts from different heterogeneous modalities into a single unified concept-manifold, which leads to an intuitive projection of semantically similar cross-modal concepts. We demonstrate that such an approach can lead to inherently explainable task predictions while also improving downstream predictive performance. Moreover, we show that SHARCS can operate and significantly outperform other approaches in practically significant scenarios, such as retrieval of missing modalities and cross-modal explanations. Our approach is model-agnostic and easily applicable to different types (and number) of modalities, thus advancing the development of effective, interpretable, and trustworthy multimodal approaches.

Enhancing Representation Learning on High-Dimensional, Small-Size Tabular Data: A Divide and Conquer Method with Ensembled VAEs

Variational Autoencoders and their many variants have displayed impressive ability to perform dimensionality reduction, often achieving state-of-the-art performance. Many current methods however, struggle to learn good representations in High Dimensional, Low Sample Size (HDLSS) tasks, which is an inherently challenging setting. We address this challenge by using an ensemble of lightweight VAEs to learn posteriors over subsets of the feature-space, which get aggregated into a joint posterior in a novel divide-and-conquer approach. Specifically, we present an alternative factorisation of the joint posterior that induces a form of implicit data augmentation that yields greater sample efficiency. Through a series of experiments on eight real-world datasets, we show that our method learns better latent representations in HDLSS settings, which leads to higher accuracy in a downstream classification task. Furthermore, we verify that our approach has a positive effect on disentanglement and achieves a lower estimated Total Correlation on learnt representations. Finally, we show that our approach is robust to partial features at inference, exhibiting little performance degradation even with most features missing.

ProtoGate: Prototype-based Neural Networks with Local Feature Selection for Tabular Biomedical Data

Tabular biomedical data poses challenges in machine learning because it is often high-dimensional and typically low-sample-size. Previous research has attempted to address these challenges via feature selection approaches, which can lead to unstable performance on real-world data. This suggests that current methods lack appropriate inductive biases that capture patterns common to different samples. In this paper, we propose ProtoGate, a prototype-based neural model that introduces an inductive bias by attending to both homogeneity and heterogeneity across samples. ProtoGate selects features in a global-to-local manner and leverages them to produce explainable predictions via an interpretable prototype-based model. We conduct comprehensive experiments to evaluate the performance of ProtoGate on synthetic and real-world datasets. Our results show that exploiting the homogeneous and heterogeneous patterns in the data can improve prediction accuracy while prototypes imbue interpretability.

Weight Predictor Network with Feature Selection for Small Sample Tabular Biomedical Data

Tabular biomedical data is often high-dimensional but with a very small number of samples. Although recent work showed that well-regularised simple neural networks could outperform more sophisticated architectures on tabular data, they are still prone to overfitting on tiny datasets with many potentially irrelevant features. To combat these issues, we propose Weight Predictor Network with Feature Selection (WPFS) for learning neural networks from high-dimensional and small sample data by reducing the number of learnable parameters and simultaneously performing feature selection. In addition to the classification network, WPFS uses two small auxiliary networks that together output the weights of the first layer of the classification model. We evaluate on nine real-world biomedical datasets and demonstrate that WPFS outperforms other standard as well as more recent methods typically applied to tabular data. Furthermore, we investigate the proposed feature selection mechanism and show that it improves performance while providing useful insights into the learning task.

Graph-Conditioned MLP for High-Dimensional Tabular Biomedical Data

Genome-wide studies leveraging recent high-throughput sequencing technologies collect high-dimensional data. However, they usually include small cohorts of patients, and the resulting tabular datasets suffer from the "curse of dimensionality". Training neural networks on such datasets is typically unstable, and the models overfit. One problem is that modern weight initialisation strategies make simplistic assumptions unsuitable for small-size datasets. We propose Graph-Conditioned MLP, a novel method to introduce priors on the parameters of an MLP. Instead of randomly initialising the first layer, we condition it directly on the training data. More specifically, we create a graph for each feature in the dataset (e.g., a gene), where each node represents a sample from the same dataset (e.g., a patient). We then use Graph Neural Networks (GNNs) to learn embeddings from these graphs and use the embeddings to initialise the MLP's parameters. Our approach opens the prospect of introducing additional biological knowledge when constructing the graphs. We present early results on 7 classification tasks from gene expression data and show that GC-MLP outperforms an MLP.

Discover the Mysteries of the Maya: Selected Contributions from the Machine Learning Challenge & The Discovery Challenge Workshop at ECML PKDD 2021

The volume contains selected contributions from the Machine Learning Challenge "Discover the Mysteries of the Maya", presented at the Discovery Challenge Track of The European Conference on Machine Learning and Principles and Practice of Knowledge Discovery in Databases (ECML PKDD 2021). Remote sensing has greatly accelerated traditional archaeological landscape surveys in the forested regions of the ancient Maya. Typical exploration and discovery attempts, beside focusing on whole ancient cities, focus also on individual buildings and structures. Recently, there have been several successful attempts of utilizing machine learning for identifying ancient Maya settlements. These attempts, while relevant, focus on narrow areas and rely on high-quality aerial laser scanning (ALS) data which covers only a fraction of the region where ancient Maya were once settled. Satellite image data, on the other hand, produced by the European Space Agency's (ESA) Sentinel missions, is abundant and, more importantly, publicly available. The "Discover the Mysteries of the Maya" challenge aimed at locating and identifying ancient Maya architectures (buildings, aguadas, and platforms) by performing integrated image segmentation of different types of satellite imagery (from Sentinel-1 and Sentinel-2) data and ALS (lidar) data.