Ramón Viñas

Tolou Shadbahr, Michael Roberts, Jan Stanczuk et al.

Classifying samples in incomplete datasets is a common aim for machine learning practitioners, but is non-trivial. Missing data is found in most real-world datasets and these missing values are typically imputed using established methods, followed by classification of the now complete, imputed, samples. The focus of the machine learning researcher is then to optimise the downstream classification performance. In this study, we highlight that it is imperative to consider the quality of the imputation. We demonstrate how the commonly used measures for assessing quality are flawed and propose a new class of discrepancy scores which focus on how well the method recreates the overall distribution of the data. To conclude, we highlight the compromised interpretability of classifier models trained using poorly imputed data.

Elisa Gómez de Lope, Saurabh Deshpande, Ramón Viñas Torné et al.

Omics data analysis is crucial for studying complex diseases, but its high dimensionality and heterogeneity challenge classical statistical and machine learning methods. Graph neural networks have emerged as promising alternatives, yet the optimal strategies for their design and optimization in real-world biomedical challenges remain unclear. This study evaluates various graph representation learning models for case-control classification using high-throughput biological data from Parkinson's disease and control samples. We compare topologies derived from sample similarity networks and molecular interaction networks, including protein-protein and metabolite-metabolite interactions (PPI, MMI). Graph Convolutional Network (GCNs), Chebyshev spectral graph convolution (ChebyNet), and Graph Attention Network (GAT), are evaluated alongside advanced architectures like graph transformers, the graph U-net, and simpler models like multilayer perceptron (MLP). These models are systematically applied to transcriptomics and metabolomics data independently. Our comparative analysis highlights the benefits and limitations of various architectures in extracting patterns from omics data, paving the way for more accurate and interpretable models in biomedical research.

James King, Ramon Viñas Torné, Alexander Campbell et al.

There have been several successful deep learning models that perform audio super-resolution. Many of these approaches involve using preprocessed feature extraction which requires a lot of domain-specific signal processing knowledge to implement. Convolutional Neural Networks (CNNs) improved upon this framework by automatically learning filters. An example of a convolutional approach is AudioUNet, which takes inspiration from novel methods of upsampling images. Our paper compares the pre-upsampling AudioUNet to a new generative model that upsamples the signal before using deep learning to transform it into a more believable signal. Based on the EDSR network for image super-resolution, the newly proposed model outperforms UNet with a 20% increase in log spectral distance and a mean opinion score of 4.06 compared to 3.82 for the two times upsampling case. AudioEDSR also has 87% fewer parameters than AudioUNet. How incorporating AudioUNet into a Wasserstein GAN (with gradient penalty) (WGAN-GP) structure can affect training is also explored. Finally the effects artifacting has on the current state of the art is analysed and solutions to this problem are proposed. The methods used in this paper have broad applications to telephony, audio recognition and audio generation tasks.

Amine Amor, Pietro Lio', Vikash Singh et al.

Combining different modalities of data from human tissues has been critical in advancing biomedical research and personalised medical care. In this study, we leverage a graph embedding model (i.e VGAE) to perform link prediction on tissue-specific Gene-Gene Interaction (GGI) networks. Through ablation experiments, we prove that the combination of multiple biological modalities (i.e multi-omics) leads to powerful embeddings and better link prediction performances. Our evaluation shows that the integration of gene methylation profiles and RNA-sequencing data significantly improves the link prediction performance. Overall, the combination of RNA-sequencing and gene methylation data leads to a link prediction accuracy of 71% on GGI networks. By harnessing graph representation learning on multi-omics data, our work brings novel insights to the current literature on multi-omics integration in bioinformatics.

Pietro Barbiero, Ramon Viñas Torné, Pietro Lió

Objective: Modern medicine needs to shift from a wait and react, curative discipline to a preventative, interdisciplinary science aiming at providing personalised, systemic and precise treatment plans to patients. The aim of this work is to present how the integration of machine learning approaches with mechanistic computational modelling could yield a reliable infrastructure to run probabilistic simulations where the entire organism is considered as a whole. Methods: We propose a general framework that composes advanced AI approaches and integrates mathematical modelling in order to provide a panoramic view over current and future physiological conditions. The proposed architecture is based on a graph neural network (GNNs) forecasting clinically relevant endpoints (such as blood pressure) and a generative adversarial network (GANs) providing a proof of concept of transcriptomic integrability. Results: We show the results of the investigation of pathological effects of overexpression of ACE2 across different signalling pathways in multiple tissues on cardiovascular functions. We provide a proof of concept of integrating a large set of composable clinical models using molecular data to drive local and global clinical parameters and derive future trajectories representing the evolution of the physiological state of the patient. Significance: We argue that the graph representation of a computational patient has potential to solve important technological challenges in integrating multiscale computational modelling with AI. We believe that this work represents a step forward towards a healthcare digital twin.

Paris D. L. Flood, Ramon Viñas, Pietro Liò

Link prediction in graphs is an important task in the fields of network science and machine learning. We investigate a flexible means of regularization for link prediction based on an approximation of the Kolmogorov complexity of graphs that is differentiable and compatible with recent advances in link prediction algorithms. Informally, the Kolmogorov complexity of an object is the length of the shortest computer program that produces the object. Complex networks are often generated, in part, by simple mechanisms; for example, many citation networks and social networks are approximately scale-free and can be explained by preferential attachment. A preference for predicting graphs with simpler generating mechanisms motivates our choice of Kolmogorov complexity as a regularization term. In our experiments the regularization method shows good performance on many diverse real-world networks, however we determine that this is likely due to an aggregation method rather than any actual estimation of Kolmogorov complexity.