Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. These potentials often use atomic cluster expansion or equivariant message passing with spherical harmonics as basis functions. However, the dependence on Clebsch-Gordan coefficients for maintaining rotational symmetry leads to computational inefficiencies and redundancies. We propose an alternative: a Cartesian-coordinates-based atomic density expansion. This approach provides a complete description of atomic environments while maintaining interaction body orders. Additionally, we integrate low-dimensional embeddings of various chemical elements and inter-atomic message passing. The resulting potential, named Cartesian Atomic Cluster Expansion (CACE), exhibits good accuracy, stability, and generalizability. We validate its performance in diverse systems, including bulk water, small molecules, and 25-element high-entropy alloys.

We empirically show that the test error of deep networks can be estimated by simply training the same architecture on the same training set but with a different run of Stochastic Gradient Descent (SGD), and measuring the disagreement rate between the two networks on unlabeled test data. This builds on -- and is a stronger version of -- the observation in Nakkiran & Bansal '20, which requires the second run to be on an altogether fresh training set. We further theoretically show that this peculiar phenomenon arises from the \emph{well-calibrated} nature of \emph{ensembles} of SGD-trained models. This finding not only provides a simple empirical measure to directly predict the test error using unlabeled test data, but also establishes a new conceptual connection between generalization and calibration.

Quantum mechanics challenges our intuition on the cause-effect relations in nature. Some fundamental concepts, including Reichenbach's common cause principle or the notion of local realism, have to be reconsidered. Traditionally, this is witnessed by the violation of a Bell inequality. But are Bell inequalities the only signature of the incompatibility between quantum correlations and causality theory? Motivated by this question we introduce a general framework able to estimate causal influences between two variables, without the need of interventions and irrespectively of the classical, quantum, or even post-quantum nature of a common cause. In particular, by considering the simplest instrumental scenario -- for which violation of Bell inequalities is not possible -- we show that every pure bipartite entangled state violates the classical bounds on causal influence, thus answering in negative to the posed question and opening a new venue to explore the role of causality within quantum theory.

How can we understand classification decisions made by deep neural nets? We propose answering this question by using ideas from causal inference. We define the ``Causal Concept Effect'' (CaCE) as the causal effect that the presence or absence of a concept has on the prediction of a given deep neural net. We then use this measure as a mean to understand what drives the network's prediction and what does not. Yet many existing interpretability methods rely solely on correlations, resulting in potentially misleading explanations. We show how CaCE can avoid such mistakes. In high-risk domains such as medicine, knowing the root cause of the prediction is crucial. If we knew that the network's prediction was caused by arbitrary concepts such as the lighting conditions in an X-ray room instead of medically meaningful concept, this would prevent us from disastrous deployment of such models. Estimating CaCE is difficult in situations where we cannot easily simulate the do-operator. As a simple solution, we propose learning a generative model, specifically a Variational AutoEncoder (VAE) on image pixels or image embeddings extracted from the classifier to measure VAE-CaCE. We show that VAE-CaCE is able to correctly estimate the true causal effect as compared to other baselines in controlled settings with synthetic and semi-natural high dimensional images.