In many real world problems, features do not act alone but in combination with each other. For example, in genomics, diseases might not be caused by any single mutation but require the presence of multiple mutations. Prior work on feature selection either seeks to identify individual features or can only determine relevant groups from a predefined set. We investigate the problem of discovering groups of predictive features without predefined grouping. To do so, we define predictive groups in terms of linear and non-linear interactions between features. We introduce a novel deep learning architecture that uses an ensemble of feature selection models to find predictive groups, without requiring candidate groups to be provided. The selected groups are sparse and exhibit minimum overlap. Furthermore, we propose a new metric to measure similarity between discovered groups and the ground truth. We demonstrate the utility our model on multiple synthetic tasks and semi-synthetic chemistry datasets, where the ground truth structure is known, as well as an image dataset and a real-world cancer dataset.

Ensemble approaches for uncertainty estimation have recently been applied to the tasks of misclassification detection, out-of-distribution input detection and adversarial attack detection. Prior Networks have been proposed as an approach to efficiently emulate an ensemble of models for classification by parameterising a Dirichlet prior distribution over output distributions. These models have been shown to outperform alternative ensemble approaches, such as Monte-Carlo Dropout, on the task of out-of-distribution input detection. However, scaling Prior Networks to complex datasets with many classes is difficult using the training criteria originally proposed. This paper makes two contributions. First, we show that the appropriate training criterion for Prior Networks is the reverse KL-divergence between Dirichlet distributions. This addresses issues in the nature of the training data target distributions, enabling prior networks to be successfully trained on classification tasks with arbitrarily many classes, as well as improving out-of-distribution detection performance. Second, taking advantage of this new training criterion, this paper investigates using Prior Networks to detect adversarial attacks and proposes a generalized form of adversarial training. It is shown that the construction of successful adaptive whitebox attacks, which affect the prediction and evade detection, against Prior Networks trained on CIFAR-10 and CIFAR-100 using the proposed approach requires a greater amount of computational effort than against networks defended using standard adversarial training or MC-dropout.

We consider the problem of estimating the difference between two functional undirected graphical models with shared structures. In many applications, data are naturally regarded as high-dimensional random function vectors rather than multivariate scalars. For example, electroencephalography (EEG) data are more appropriately treated as functions of time. In these problems, not only can the number of functions measured per sample be large, but each function is itself an infinite dimensional object, making estimation of model parameters challenging. We develop a method that directly estimates the difference of graphs, avoiding separate estimation of each graph, and show it is consistent in certain high-dimensional settings. We illustrate finite sample properties of our method through simulation studies. Finally, we apply our method to EEG data to uncover differences in functional brain connectivity between alcoholics and control subjects.

Reconstructing observed images from fMRI brain recordings is challenging. Unfortunately, acquiring sufficient ''labeled'' pairs of {Image, fMRI} (i.e., images with their corresponding fMRI responses) to span the huge space of natural images is prohibitive for many reasons. We present a novel approach which, in addition to the scarce labeled data (training pairs), allows to train fMRI-to-image reconstruction networks also on unlabeled data (i.e., images without fMRI recording, and fMRI recording without images). The proposed model utilizes both an Encoder network (image-to-fMRI) and a Decoder network (fMRI-to-image). Concatenating these two networks back-to-back (Encoder-Decoder & Decoder-Encoder) allows augmenting the training data with both types of unlabeled data. Importantly, it allows training on the unlabeled test-fMRI data.

Computational lithography provides algorithmic and mathematical support for resolution enhancement in optical lithography, which is the critical step in semiconductor manufacturing. The time-consuming lithography simulation and mask optimization processes limit the practical application of inverse lithography technology (ILT), a promising solution to the challenges of advanced-node lithography. Although various machine learning methods for ILT have shown promise for reducing the computational burden, this field is in lack of a dataset that can train the models thoroughly and evaluate the performance comprehensively. To boost the development of AI-driven computational lithography, we present the LithoBench dataset, a collection of circuit layout tiles for deep-learning-based lithography simulation and mask optimization. LithoBench consists of more than 120k tiles that are cropped from real circuit designs or synthesized according to the layout topologies of famous ILT testcases. The ground truths are generated by a famous lithography model in academia and an advanced ILT method. Based on the data, we provide a framework to design and evaluate deep neural networks (DNNs) with the data. The framework is used to benchmark state-of-the-art models on lithography simulation and mask optimization. We hope LithoBench can promote the research and development of computational lithography.

Deep neural networks (DNNs) are vulnerable to backdoor attacks. Previous works have shown it extremely challenging to unlearn the undesired backdoor behavior from the network, since the entire network can be affected by the backdoor samples. In this paper, we propose a brand-new backdoor defense strategy, which makes it much easier to remove the harmful influence of backdoor samples from the model. Our defense strategy, \emph{Trap and Replace}, consists of two stages.

We explore using latent natural language instructions as an expressive and compositional representation of complex actions for hierarchical decision making. Rather than directly selecting micro-actions, our agent first generates a latent plan in natural language, which is then executed by a separate model. We introduce a challenging real-time strategy game environment in which the actions of a large number of units must be coordinated across long time scales. We gather a dataset of 76 thousand pairs of instructions and executions from human play, and train instructor and executor models. Experiments show that models using natural language as a latent variable significantly outperform models that directly imitate human actions. The compositional structure of language proves crucial to its effectiveness for action representation. We also release our code, models and data.

In extreme classification settings, embedding-based neural network models are currently not competitive with sparse linear and tree-based methods in terms of accuracy. Most prior works attribute this poor performance to the low-dimensional bottleneck in embedding-based methods. In this paper, we demonstrate that theoretically there is no limitation to using low-dimensional embedding-based methods, and provide experimental evidence that overfitting is the root cause of the poor performance of embedding-based methods. These findings motivate us to investigate novel data augmentation and regularization techniques to mitigate overfitting. To this end, we propose GLaS, a new regularizer for embedding-based neural network approaches. It is a natural generalization from the graph Laplacian and spread-out regularizers, and empirically it addresses the drawback of each regularizer alone when applied to the extreme classification setup. With the proposed techniques, we attain or improve upon the state-of-the-art on most widely tested public extreme classification datasets with hundreds of thousands of labels.

Neural backdoor attack is emerging as a severe security threat to deep learning, while the capability of existing defense methods is limited, especially for complex backdoor triggers. In the work, we explore the space formed by the pixel values of all possible backdoor triggers. An original trigger used by an attacker to build the backdoored model represents only a point in the space. It then will be generalized into a distribution of valid triggers, all of which can influence the backdoored model. Thus, previous methods that model only one point of the trigger distribution is not sufficient.

With the widespread digitization of finance and the increasing popularity of cryptocurrencies, the sophistication of fraud schemes devised by cybercriminals is growing. Money laundering -- the movement of illicit funds to conceal their origins -- can cross bank and national boundaries, producing complex transaction patterns. The UN estimates 2-5\% of global GDP or \$0.8 - \$2.0 trillion dollars are laundered globally each year. Unfortunately, real data to train machine learning models to detect laundering is generally not available, and previous synthetic data generators have had significant shortcomings. A realistic, standardized, publicly-available benchmark is needed for comparing models and for the advancement of the area.To this end, this paper contributes a synthetic financial transaction dataset generator and a set of synthetically generated AML (Anti-Money Laundering) datasets. We have calibrated this agent-based generator to match real transactions as closely as possible and made the datasets public. We describe the generator in detail and demonstrate how the datasets generated can help compare different machine learning models in terms of their AML abilities. In a key way, using synthetic data in these comparisons can be even better than using real data: the ground truth labels are complete, whilst many laundering transactions in real data are never detected.