We present graph attention networks (GATs), novel neural network architectures that operate on graph-structured data, leveraging masked self-attentional layers to address the shortcomings of prior methods based on graph convolutions or their approximations. By stacking layers in which nodes are able to attend over their neighborhoods' features, we enable (implicitly) specifying different weights to different nodes in a neighborhood, without requiring any kind of costly matrix operation (such as inversion) or depending on knowing the graph structure upfront. In this way, we address several key challenges of spectral-based graph neural networks simultaneously, and make our model readily applicable to inductive as well as transductive problems. Our GAT models have achieved or matched state-of-theart results across four established transductive and inductive graph benchmarks: the Cora, Citeseer and Pubmed citation network datasets, as well as a proteinprotein interaction dataset (wherein test graphs remain unseen during training).

While depth tends to improve network performances, it also makes gradient-based training more difficult since deeper networks tend to be more non-linear. The recently proposed knowledge distillation approach is aimed at obtaining small and fast-to-execute models, and it has shown that a student network could imitate the soft output of a larger teacher network or ensemble of networks. In this paper, we extend this idea to allow the training of a student that is deeper and thinner than the teacher, using not only the outputs but also the intermediate representations learned by the teacher as hints to improve the training process and final performance of the student. Because the student intermediate hidden layer will generally be smaller than the teacher's intermediate hidden layer, additional parameters are introduced to map the student hidden layer to the prediction of the teacher hidden layer. This allows one to train deeper students that can generalize better or run faster, a trade-off that is controlled by the chosen student capacity. For example, on CIFAR-10, a deep student network with almost 10.4 times less parameters outperforms a larger, state-of-the-art teacher network.

Drug dosing is an important application of AI, which can be formulated as a Reinforcement Learning (RL) problem. In this paper, we identify two major challenges of using RL for drug dosing: delayed and prolonged effects of administering medications, which break the Markov assumption of the RL framework. We focus on prolongedness and define PAE-POMDP (Prolonged Action Effect-Partially Observable Markov Decision Process), a subclass of POMDPs in which the Markov assumption does not hold specifically due to prolonged effects of actions. Motivated by the pharmacology literature, we propose a simple and effective approach to converting drug dosing PAE-POMDPs into MDPs, enabling the use of the existing RL algorithms to solve such problems. We validate the proposed approach on a toy task, and a challenging glucose control task, for which we devise a clinically-inspired reward function. Our results demonstrate that: (1) the proposed method to restore the Markov assumption leads to significant improvements over a vanilla baseline; (2) the approach is competitive with recurrent policies which may inherently capture the prolonged effect of actions; (3) it is remarkably more time and memory efficient than the recurrent baseline and hence more suitable for real-time dosing control systems; and (4) it exhibits favorable qualitative behavior in our policy analysis.

Uncertainty quantification is crucial to inverse problems, as it could provide decision-makers with valuable information about the inversion results. For example, seismic inversion is a notoriously ill-posed inverse problem due to the band-limited and noisy nature of seismic data. It is therefore of paramount importance to quantify the uncertainties associated to the inversion process to ease the subsequent interpretation and decision making processes. Within this framework of reference, sampling from a target posterior provides a fundamental approach to quantifying the uncertainty in seismic inversion. However, selecting appropriate prior information in a probabilistic inversion is crucial, yet non-trivial, as it influences the ability of a sampling-based inference in providing geological realism in the posterior samples. To overcome such limitations, we present a regularized variational inference framework that performs posterior inference by implicitly regularizing the Kullback-Leibler divergence loss with a CNN-based denoiser by means of the Plug-and-Play methods. We call this new algorithm Plug-and-Play Stein Variational Gradient Descent (PnP-SVGD) and demonstrate its ability in producing high-resolution, trustworthy samples representative of the subsurface structures, which we argue could be used for post-inference tasks such as reservoir modelling and history matching. To validate the proposed method, numerical tests are performed on both synthetic and field post-stack seismic data.

Social insects such as ants communicate via pheromones which allows them to coordinate their activity and solve complex tasks as a swarm, e.g. foraging for food. This behaviour was shaped through evolutionary processes. In computational models, self-coordination in swarms has been implemented using probabilistic or action rules to shape the decision of each agent and the collective behaviour. However, manual tuned decision rules may limit the behaviour of the swarm. In this work we investigate the emergence of self-coordination and communication in evolved swarms without defining any rule. We evolve a swarm of agents representing an ant colony. We use a genetic algorithm to optimize a spiking neural network (SNN) which serves as an artificial brain to control the behaviour of each agent. The goal of the colony is to find optimal ways to forage for food in the shortest amount of time. In the evolutionary phase, the ants are able to learn to collaborate by depositing pheromone near food piles and near the nest to guide its cohorts. The pheromone usage is not encoded into the network; instead, this behaviour is established through the optimization procedure. We observe that pheromone-based communication enables the ants to perform better in comparison to colonies where communication did not emerge. We assess the foraging performance by comparing the SNN based model to a rule based system. Our results show that the SNN based model can complete the foraging task more efficiently in a shorter time. Our approach illustrates that even in the absence of pre-defined rules, self coordination via pheromone emerges as a result of the network optimization. This work serves as a proof of concept for the possibility of creating complex applications utilizing SNNs as underlying architectures for multi-agent interactions where communication and self-coordination is desired.

Sunquakes are seismic emissions visible on the solar surface, associated with some solar flares. Although discovered in 1998, they have only recently become a more commonly detected phenomenon. Despite the availability of several manual detection guidelines, to our knowledge, the astrophysical data produced for sunquakes is new to the field of Machine Learning. Detecting sunquakes is a daunting task for human operators and this work aims to ease and, if possible, to improve their detection. Thus, we introduce a dataset constructed from acoustic egression-power maps of solar active regions obtained for Solar Cycles 23 and 24 using the holography method. We then present a pedagogical approach to the application of machine learning representation methods for sunquake detection using AutoEncoders, Contrastive Learning, Object Detection and recurrent techniques, which we enhance by introducing several custom domain-specific data augmentation transformations. We address the main challenges of the automated sunquake detection task, namely the very high noise patterns in and outside the active region shadow and the extreme class imbalance given by the limited number of frames that present sunquake signatures. With our trained models, we find temporal and spatial locations of peculiar acoustic emission and qualitatively associate them to eruptive and high energy emission. While noting that these models are still in a prototype stage and there is much room for improvement in metrics and bias levels, we hypothesize that their agreement on example use cases has the potential to enable detection of weak solar acoustic manifestations.

Contrastive learning has emerged as a competitive pretraining method for object detection. Despite this progress, there has been minimal investigation into the robustness of contrastively pretrained detectors when faced with domain shifts. To address this gap, we conduct an empirical study of contrastive learning and out-of-domain object detection, studying how contrastive view design affects robustness. In particular, we perform a case study of the detection-focused pretext task Instance Localization (InsLoc) and propose strategies to augment views and enhance robustness in appearance-shifted and context-shifted scenarios. Amongst these strategies, we propose changes to cropping such as altering the percentage used, adding IoU constraints, and integrating saliency based object priors. We also explore the addition of shortcut-reducing augmentations such as Poisson blending, texture flattening, and elastic deformation. We benchmark these strategies on abstract, weather, and context domain shifts and illustrate robust ways to combine them, in both pretraining on single-object and multi-object image datasets. Overall, our results and insights show how to ensure robustness through the choice of views in contrastive learning.

Knowledge graphs, modeling multi-relational data, improve numerous applications such as question answering or graph logical reasoning. Many graph neural networks for such data emerged recently, often outperforming shallow architectures. However, the design of such multi-relational graph neural networks is ad-hoc, driven mainly by intuition and empirical insights. Up to now, their expressivity, their relation to each other, and their (practical) learning performance is poorly understood. Here, we initiate the study of deriving a more principled understanding of multi-relational graph neural networks. Namely, we investigate the limitations in the expressive power of the well-known Relational GCN and Compositional GCN architectures and shed some light on their practical learning performance. By aligning both architectures with a suitable version of the Weisfeiler-Leman test, we establish under which conditions both models have the same expressive power in distinguishing non-isomorphic (multi-relational) graphs or vertices with different structural roles. Further, by leveraging recent progress in designing expressive graph neural networks, we introduce the $k$-RN architecture that provably overcomes the expressiveness limitations of the above two architectures. Empirically, we confirm our theoretical findings in a vertex classification setting over small and large multi-relational graphs.

Counterfactual Explanations are becoming a de-facto standard in post-hoc interpretable machine learning. For a given classifier and an instance classified in an undesired class, its counterfactual explanation corresponds to small perturbations of that instance that allows changing the classification outcome. This work aims to leverage Counterfactual Explanations to detect the important decision boundaries of a pre-trained black-box model. This information is used to build a supervised discretization of the features in the dataset with a tunable granularity. Using the discretized dataset, a smaller, therefore more interpretable Decision Tree can be trained, which, in addition, enhances the stability and robustness of the baseline Decision Tree. Numerical results on real-world datasets show the effectiveness of the approach in terms of accuracy and sparsity compared to the baseline Decision Tree.

Double-blind peer review is considered a pillar of academic research because it is perceived to ensure a fair, unbiased, and fact-centered scientific discussion. Yet, experienced researchers can often correctly guess from which research group an anonymous submission originates, biasing the peer-review process. In this work, we present a transformer-based, neural-network architecture that only uses the text content and the author names in the bibliography to atttribute an anonymous manuscript to an author. To train and evaluate our method, we created the largest authorship-identification dataset to date. It leverages all research papers publicly available on arXiv amounting to over 2 million manuscripts. In arXiv-subsets with up to 2,000 different authors, our method achieves an unprecedented authorship attribution accuracy, where up to 95% of papers are attributed correctly. Thanks to our method, we are not only able to predict the author of an anonymous work but we also identify weaknesses of the double-blind review process by finding the key aspects that make a paper attributable. We believe that this work gives precious insights into how a submission can remain anonymous in order to support an unbiased double-blind review process.