Advances on signal, image and video generation underly major breakthroughs on generative medical imaging tasks, including Brain Image Synthesis. Still, the extent to which functional Magnetic Ressonance Imaging (fMRI) can be mapped from the brain electrophysiology remains largely unexplored. This work provides the first comprehensive view on how to use state-of-the-art principles from Neural Processing to synthesize fMRI data from electroencephalographic (EEG) data. Given the distinct spatiotemporal nature of haemodynamic and electrophysiological signals, this problem is formulated as the task of learning a mapping function between multivariate time series with highly dissimilar structures. A comparison of state-of-the-art synthesis approaches, including Autoencoders, Generative Adversarial Networks and Pairwise Learning, is undertaken. Results highlight the feasibility of EEG to fMRI brain image mappings, pinpointing the role of current advances in Machine Learning and showing the relevance of upcoming contributions to further improve performance. EEG to fMRI synthesis offers a way to enhance and augment brain image data, and guarantee access to more affordable, portable and long-lasting protocols of brain activity monitoring. The code used in this manuscript is available in Github and the datasets are open source.

Most recent machine learning research focuses on developing new classifiers for the sake of improving classification accuracy. With many well-performing state-of-the-art classifiers available, there is a growing need for understanding interpretability of a classifier necessitated by practical purposes such as to find the best diet recommendation for a diabetes patient. Inverse classification is a post modeling process to find changes in input features of samples to alter the initially predicted class. It is useful in many business applications to determine how to adjust a sample input data such that the classifier predicts it to be in a desired class. In real world applications, a budget on perturbations of samples corresponding to customers or patients is usually considered, and in this setting, the number of successfully perturbed samples is key to increase benefits. In this study, we propose a new framework to solve inverse classification that maximizes the number of perturbed samples subject to a per-feature-budget limits and favorable classification classes of the perturbed samples. We design algorithms to solve this optimization problem based on gradient methods, stochastic processes, Lagrangian relaxations, and the Gumbel trick. In experiments, we find that our algorithms based on stochastic processes exhibit an excellent performance in different budget settings and they scale well.

Outcome estimation of treatments for target individuals is an important foundation for decision making based on causal relations. Most existing outcome estimation methods deal with binary or multiple-choice treatments; however, in some applications, the number of treatments can be significantly large, while the treatments themselves have rich information. In this study, we considered one important instance of such cases: the outcome estimation problem of graph-structured treatments such as drugs. Owing to the large number of possible treatments, the counterfactual nature of observational data that appears in conventional treatment effect estimation becomes more of a concern for this problem. Our proposed method, GraphITE (pronounced "graphite") learns the representations of graph-structured treatments using graph neural networks while mitigating observation biases using Hilbert-Schmidt Independence Criterion regularization, which increases the independence of the representations of the targets and treatments. Experiments on two real-world datasets show that GraphITE outperforms baselines, especially in cases with a large number of treatments.

Finding and analyzing meaningful representations of data is the purpose of machine learning. The idea of representation learning is to extract representations from the data itself, e.g., by utilizing deep neural networks. In this work, we examine representation learning from a geometric perspective. Especially, we focus on the convexity of classes and clusters as a natural and desirable representation property, for which robust and scalable measures are still lacking. To address this, we propose a new approach called Random Polytope Descriptor that allows a convex description of data points based on the construction of random convex polytopes. This ties in with current methods for statistical disentanglement. We demonstrate the use of our technique on well-known deep learning methods for representation learning. Specifically we find that popular regularization variants such as the Variational Autoencoder can destroy crucial information that is relevant for tasks such as out-of-distribution detection.

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. In particular, generative deep learning models have been used for molecular representation, discovery and design with applications ranging from drug discovery to solar cell development. In this work, we assess the predictive capabilities of a molecular generative model developed based on variational inference and graph theory. The encoder network is based on the scattering transform, which allows for a better generalization of the model in the presence of limited training data. The scattering layers incorporate adaptive spectral filters which are tailored to the training dataset based on the molecular graphs' spectra. The decoding network is a one-shot graph generative model that conditions atom types on molecular topology. We present a quantitative assessment of the latent space in terms of its predictive ability for organic molecules in the QM9 dataset. To account for the limited size training data set, a Bayesian formalism is considered that allows us capturing the uncertainties in the predicted properties.

Graph convolutional neural networks (GCNNs) have been widely used in graph learning. It has been observed that the smoothness functional on graphs can be defined in terms of the graph Laplacian. This fact points out in the direction of using Laplacian in deriving regularization operators on graphs and its consequent use with spectral GCNN filter designs. In this work, we explore the regularization properties of graph Laplacian and proposed a generalized framework for regularized filter designs in spectral GCNNs. We found that the filters used in many state-of-the-art GCNNs can be derived as a special case of the framework we developed. We designed new filters that are associated with well-defined regularization behavior and tested their performance on semi-supervised node classification tasks. Their performance was found to be superior to that of the other state-of-the-art techniques.

Transformers have been proven a successful model for a variety of tasks in sequence modeling. However, computing the attention matrix, which is their key component, has quadratic complexity with respect to the sequence length, thus making them prohibitively expensive for large sequences. To address this, we propose clustered attention, which instead of computing the attention for every query, groups queries into clusters and computes attention just for the centroids. To further improve this approximation, we use the computed clusters to identify the keys with the highest attention per query and compute the exact key/query dot products. This results in a model with linear complexity with respect to the sequence length for a fixed number of clusters. We evaluate our approach on two automatic speech recognition datasets and show that our model consistently outperforms vanilla transformers for a given computational budget. Finally, we demonstrate that our model can approximate arbitrarily complex attention distributions with a minimal number of clusters by approximating a pretrained BERT model on GLUE and SQuAD benchmarks with only 25 clusters and no loss in performance.

We present a detailed study on Variational Autoencoders (VAEs) for anomalous jet tagging at the Large Hadron Collider. By taking in low-level jet constituents' information, and only training with background QCD jets in an unsupervised manner, the VAE is able to encode important information for reconstructing jets, while learning an expressive posterior distribution in the latent space. When using the VAE as an anomaly detector, we present different approaches to detect anomalies: directly comparing in the input space or, instead, working in the latent space. Different anomaly metrics are examined. A comprehensive series of test sets are generated to fully examine the anomalous tagging performance in different jet types. In order to facilitate general search approaches such as bump-hunt, mass-decorrelated VAEs based on distance correlation regularization are also studied. Confronted with the problem of mis-assigning higher probability to out-of-distribution samples, we explore one potential solution -- Outlier Exposure (OE), in which outlier samples are utilized to guide the learning heuristics. OE, in the context of jet tagging, is employed to achieve two goals at the same time: increasing sensitivity of outlier detection and decorrelating jet mass from the anomaly score. We observe excellent results from both aspects. Code implementation can be found at https://github.com/taolicheng/VAE-Jet

Optimal transport is a machine learning problem with applications including distribution comparison, feature selection, and generative adversarial networks. In this paper, we propose feature-robust optimal transport (FROT) for high-dimensional data, which solves high-dimensional OT problems using feature selection to avoid the curse of dimensionality. Specifically, we find a transport plan with discriminative features. To this end, we formulate the FROT problem as a min--max optimization problem. We then propose a convex formulation of the FROT problem and solve it using a Frank--Wolfe-based optimization algorithm, whereby the subproblem can be efficiently solved using the Sinkhorn algorithm. Since FROT finds the transport plan from selected features, it is robust to noise features. To show the effectiveness of FROT, we propose using the FROT algorithm for the layer selection problem in deep neural networks for semantic correspondence. By conducting synthetic and benchmark experiments, we demonstrate that the proposed method can find a strong correspondence by determining important layers. We show that the FROT algorithm achieves state-of-the-art performance in real-world semantic correspondence datasets.

Dynamic contrast-enhanced magnetic resonance imaging (DCE- MRI) is a widely used multi-phase technique routinely used in clinical practice. DCE and similar datasets of dynamic medical data tend to contain redundant information on the spatial and temporal components that may not be relevant for detection of the object of interest and result in unnecessarily complex computer models with long training times that may also under-perform at test time due to the abundance of noisy heterogeneous data. This work attempts to increase the training efficacy and performance of deep networks by determining redundant information in the spatial and spectral components and show that the performance of segmentation accuracy can be maintained and potentially improved. Reported experiments include the evaluation of training/testing efficacy on a heterogeneous dataset composed of abdominal images of pediatric DCE patients, showing that drastic data reduction (higher than 80%) can preserve the dynamic information and performance of the segmentation model, while effectively suppressing noise and unwanted portion of the images.