The ability to perform fast and accurate atomistic simulations is crucial for advancing the chemical sciences. By learning from high-quality data, machine-learned interatomic potentials achieve accuracy on par with ab initio and first-principles methods at a fraction of their computational cost. The success of machine-learned interatomic potentials arises from integrating inductive biases such as equivariance to group actions on an atomic system, e.g., equivariance to rotations and reflections. In particular, the field has notably advanced with the emergence of equivariant message-passing architectures. Most of these models represent an atomic system using spherical tensors, tensor products of which require complicated numerical coefficients and can be computationally demanding. This work introduces higher-rank irreducible Cartesian tensors as an alternative to spherical tensors, addressing the above limitations. We integrate irreducible Cartesian tensor products into message-passing neural networks and prove the equivariance of the resulting layers. Through empirical evaluations on various benchmark data sets, we consistently observe on-par or better performance than that of state-of-the-art spherical models.

Neural network frameworks such as PyTorch and TensorFlow are the workhorses of numerous machine learning applications ranging from object recognition to machine translation. While these frameworks are versatile and straightforward to use, the training of and inference in deep neural networks is resource (energy, compute, and memory) intensive. In contrast to recent works focusing on algorithmic enhancements, we introduce BrainSlug, a framework that transparently accelerates neural network workloads by changing the default layer-by-layer processing to a depth-first approach, reducing the amount of data required by the computations and thus improving the performance of the available hardware caches. BrainSlug achieves performance improvements of up to 41.1% on CPUs and 35.7% on GPUs. These optimizations come at zero cost to the user as they do not require hardware changes and only need tiny adjustments to the software.