Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Machine Learning State-of-the-Art with Uncertainties

With the availability of data, hardware, software ecosystem and relevant skill sets, the machine learning community is undergoing a rapid development with new architectures and approaches appearing at high frequency every year. In this article, we conduct an exemplary image classification study in order to demonstrate how confidence intervals around accuracy measurements can greatly enhance the communication of research results as well as impact the reviewing process. In addition, we explore the hallmarks and limitations of this approximation. We discuss the relevance of this approach reflecting on a spotlight publication of ICLR22. A reproducible workflow is made available as an open-source adjoint to this publication. Based on our discussion, we make suggestions for improving the authoring and reviewing process of machine learning articles.