We introduce a community detection algorithm (Fluid Communities) based on the idea of fluids interacting in an environment, expanding and contracting as a result of that interaction. Fluid Communities is based on the propagation methodology, which represents the state-of-the-art in terms of computational cost and scalability. While being highly efficient, Fluid Communities is able to find communities in synthetic graphs with an accuracy close to the current best alternatives. Additionally, Fluid Communities is the first propagation-based algorithm capable of identifying a variable number of communities in network. To illustrate the relevance of the algorithm, we evaluate the diversity of the communities found by Fluid Communities, and find them to be significantly different from the ones found by alternative methods.

Deep neural networks are representation learning techniques. During training, a deep net is capable of generating a descriptive language of unprecedented size and detail in machine learning. Extracting the descriptive language coded within a trained CNN model (in the case of image data), and reusing it for other purposes is a field of interest, as it provides access to the visual descriptors previously learnt by the CNN after processing millions of images, without requiring an expensive training phase. Contributions to this field (commonly known as feature representation transfer or transfer learning) have been purely empirical so far, extracting all CNN features from a single layer close to the output and testing their performance by feeding them to a classifier. This approach has provided consistent results, although its relevance is limited to classification tasks. In a completely different approach, in this paper we statistically measure the discriminative power of every single feature found within a deep CNN, when used for characterizing every class of 11 datasets. We seek to provide new insights into the behavior of CNN features, particularly the ones from convolutional layers, as this can be relevant for their application to knowledge representation and reasoning. Our results confirm that low and middle level features may behave differently to high level features, but only under certain conditions. We find that all CNN features can be used for knowledge representation purposes both by their presence or by their absence, doubling the information a single CNN feature may provide. We also study how much noise these features may include, and propose a thresholding approach to discard most of it. All these insights have a direct application to the generation of CNN embedding spaces.

Single-atom catalytic sites may have existed in all supported transition metal catalysts since their first application. Yet, interest in the design of single-atom heterogeneous catalysts (SACs) only really grew when advances in transmission electron microscopy (TEM) permitted direct confirmation of metal site isolation. While atomic-resolution imaging remains a central characterization tool, poor statistical significance, reproducibility, and interoperability limit its scope for deriving robust characteristics about these frontier catalytic materials. Here, we introduce a customized deep-learning method for automated atom detection in image analysis, a rate-limiting step toward high-throughput TEM. Platinum atoms stabilized on a functionalized carbon support with a challenging irregular three-dimensional morphology serve as a practically relevant test system with promising scope in thermo-and electrochemical applications. The model detects over 20,000 atomic positions for the statistical analysis of important properties for establishing structure−performance relations over nanostructured catalysts, like the surface density, proximity, clustering extent, and dispersion uniformity of supported metal species. Good performance obtained on direct application of the model to an iron SAC based on carbon nitride demonstrates its generalizability for single-atom detection on carbon-related materials. The approach establishes a route to integrate artificial intelligence into routine TEM workflows. It accelerates image processing times by orders of magnitude and reduces human bias by providing an uncertainty analysis that is not readily quantifiable in manual atom identification, improving standardization and scalability.

AI explainability improves the transparency and trustworthiness of models. However, in the domain of images, where deep learning has succeeded the most, explainability is still poorly assessed. In the field of image recognition many feature attribution methods have been proposed with the purpose of explaining a model's behavior using visual cues. However, no metrics have been established so far to assess and select these methods objectively. In this paper we propose a consistent evaluation score for feature attribution methods-the Focus-designed to quantify their coherency to the task. While most previous work adds outof-distribution noise to samples, we introduce a methodology to add noise from within the distribution. This is done through mosaics of instances from different classes, and the explanations these generate. On those, we compute a visual pseudo-precision metric, Focus. First, we show the robustness of the approach through a set of randomization experiments. Then we use Focus to compare six popular explainability techniques across several CNN architectures and classification datasets. Our results find some methods to be consistently reliable (LRP, GradCAM), while others produce class-agnostic explanations (SmoothGrad, IG). Finally we introduce another application of Focus, using it for the identification and characterization of biases found in models. This empowers bias-management tools, in another small step towards trustworthy AI.

Transfer learning for feature extraction can be used to exploit deep representations in contexts where there is very few training data, where there are limited computational resources, or when tuning the hyper-parameters needed for training is not an option. While previous contributions to feature extraction propose embeddings based on a single layer of the network, in this paper we propose a full-network embedding which successfully integrates convolutional and fully connected features, coming from all layers of a deep convolutional neural network. To do so, the embedding normalizes features in the context of the problem, and discretizes their values to reduce noise and regularize the embedding space. Significantly, this also reduces the computational cost of processing the resultant representations. The proposed method is shown to outperform single layer embeddings on several image classification tasks, while also being more robust to the choice of the pre-trained model used for obtaining the initial features. The performance gap in classification accuracy between thoroughly tuned solutions and the full-network embedding is also reduced, which makes of the proposed approach a competitive solution for a large set of applications.