We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stability, with a threefold improvement over previous approaches. By combining the Matra-Genoa generative model, Orb-v2 universal machine learning interatomic potential, and ALIGNN graph neural network for energy prediction, we generated 119 million candidate structures and added 1.3 million DFT-validated compounds to the ALEXANDRIA database, including 74 thousand new stable materials. The expanded ALEXANDRIA database now contains 5.8 million structures with 175 thousand compounds on the convex hull. Predicted structural disorder rates (37-43%) match experimental databases, unlike other recent AI-generated datasets. Analysis reveals fundamental patterns in space group distributions, coordination environments, and phase stability networks, including sub-linear scaling of convex hull connectivity. We release the complete dataset, including sAlex25 with 14 million out-of-equilibrium structures containing forces and stresses for training universal force fields. We demonstrate that fine-tuning a GRACE model on this data improves benchmark accuracy. All data, models, and workflows are freely available under Creative Commons licenses.

We estimate fair graphs from graph-stationary nodal observations such that connections are not biased with respect to sensitive attributes. Edges in real-world graphs often exhibit preferences for connecting certain pairs of groups. Biased connections can not only exacerbate but even induce unfair treatment for downstream graph-based tasks. We therefore consider group and individual fairness for graphs corresponding to group- and node-level definitions, respectively. To evaluate the fairness of a given graph, we provide multiple bias metrics, including novel measurements in the spectral domain. Furthermore, we propose Fair Spectral Templates (FairSpecTemp), an optimization-based method with two variants for estimating fair graphs from stationary graph signals, a general model for graph data subsuming many existing ones. One variant of FairSpecTemp exploits commutativity properties of graph stationarity while directly constraining bias, while the other implicitly encourages fair estimates by restricting bias in the graph spectrum and is thus more flexible. Our methods enjoy high probability performance bounds, yielding a conditional tradeoff between fairness and accuracy. In particular, our analysis reveals that accuracy need not be sacrificed to recover fair graphs. We evaluate FairSpecTemp on synthetic and real-world data sets to illustrate its effectiveness and highlight the advantages of both variants of FairSpecTemp.

Graph learning is the fundamental task of estimating unknown graph connectivity from available data. Typical approaches assume that not only is all information available simultaneously but also that all nodes can be observed. However, in many real-world scenarios, data can neither be known completely nor obtained all at once. We present a novel method for online graph estimation that accounts for the presence of hidden nodes. We consider signals that are stationary on the underlying graph, which provides a model for the unknown connections to hidden nodes. We then formulate a convex optimization problem for graph learning from streaming, incomplete graph signals. We solve the proposed problem through an efficient proximal gradient algorithm that can run in real-time as data arrives sequentially. Additionally, we provide theoretical conditions under which our online algorithm is similar to batch-wise solutions. Through experimental results on synthetic and real-world data, we demonstrate the viability of our approach for online graph learning in the presence of missing observations.

We develop a novel convolutional architecture tailored for learning from data defined over directed acyclic graphs (DAGs). DAGs can be used to model causal relationships among variables, but their nilpotent adjacency matrices pose unique challenges towards developing DAG signal processing and machine learning tools. To address this limitation, we harness recent advances offering alternative definitions of causal shifts and convolutions for signals on DAGs. We develop a novel convolutional graph neural network that integrates learnable DAG filters to account for the partial ordering induced by the graph topology, thus providing valuable inductive bias to learn effective representations of DAG-supported data. We discuss the salient advantages and potential limitations of the proposed DAG convolutional network (DCN) and evaluate its performance on two learning tasks using synthetic data: network diffusion estimation and source identification. DCN compares favorably relative to several baselines, showcasing its promising potential.

Graph learning problems are typically approached by focusing on learning the topology of a single graph when signals from all nodes are available. However, many contemporary setups involve multiple related networks and, moreover, it is often the case that only a subset of nodes is observed while the rest remain hidden. Motivated by this, we propose a joint graph learning method that takes into account the presence of hidden (latent) variables. Intuitively, the presence of the hidden nodes renders the inference task ill-posed and challenging to solve, so we overcome this detrimental influence by harnessing the similarity of the estimated graphs. To that end, we assume that the observed signals are drawn from a Gaussian Markov random field with latent variables and we carefully model the graph similarity among hidden (latent) nodes. Then, we exploit the structure resulting from the previous considerations to propose a convex optimization problem that solves the joint graph learning task by providing a regularized maximum likelihood estimator. Finally, we compare the proposed algorithm with different baselines and evaluate its performance over synthetic and real-world graphs.

This article is part of our reviews of AI research papers, a series of posts that explore the latest findings in artificial intelligence. Deep learning has come a long way since the days it could only recognize hand-written characters on checks and envelopes. Today, deep neural networks have become a key component of many computer vision applications, from photo and video editors to medical software and self-driving cars. Roughly fashioned after the structure of the brain, neural networks have come closer to seeing the world as we humans do. But they still have a long way to go and make mistakes in situations that humans would never err.

As part of the SMILK Joint Lab, we studied the use of Natural Language Processing to: (1) enrich knowledge bases and link data on the web, and conversely (2) use this linked data to contribute to the improvement of text analysis and the annotation of textual content, and to support knowledge extraction. The evaluation focused on brand-related information retrieval in the field of cosmetics. This article describes each step of our approach: the creation of ProVoc, an ontology to describe products and brands; the automatic population of a knowledge base mainly based on ProVoc from heterogeneous textual resources; and the evaluation of an application which that takes the form of a browser plugin providing additional knowledge to users browsing the web.

America's tax enforcement agency, the Inland Revenue Service, is pretty sure Paulo Marques is an international tax evader. For the last five years, without fail, he's been summoned by the authorities to spend hours explaining the ins and outs of his revenue streams. But the Inland Revenue's computer doesn't know that, Marques tells the audience WIRED Money 2016. In fact, when it comes to stopping fraud, machines get it wrong far too often. "If you want to stop fraud, you really need to understand human behaviour," says Marques, who founded Feedzai, a company that uses big data to combat fraud.

The Rolls-Royce VISION NEXT 100 anticipates the mobility demands of the luxury customer of the future. Brought to life by Rolls-Royce after many months of study and consultation with current patrons of the brand, the Rolls-Royce VISION NEXT 100 represents their clearly expressed desire for an assurance that the marque's plans for the future of luxury personal mobility will continue to embody the key attributes that have made Rolls-Royce the preferred marque of the most discerning and powerful patrons in the world for over a Century. With the Rolls-Royce VISION NEXT 100, the brand provides just such an assurance to its valued customers – present and future. It makes a bold and definitive statement of confidence in a future where Rolls-Royce rejects the notion of anonymous, utilitarian and bland future modes of mobility. Through an intimate understanding of its customers' thinking and their demands in the future, Rolls-Royce presents an exciting and highly appealing vision of effortless, autonomous, spacious and beautiful luxury mobility, Rolls-Royce VISION NEXT 100 as personal as each individual customer.