Related papers: A practical guide to machine learning interatomic …

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to…

Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…

Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical…

Universal machine-learning interatomic potentials (uMLIPs) have become powerful tools for accelerating computational materials discovery by replacing expensive first-principles calculations in crystal structure prediction (CSP). However,…

The rapid emergence of universal Machine Learning Interatomic Potentials (uMLIPs) has transformed materials modeling. However, a comprehensive understanding of their generalization behavior across configurational space remains an open…

The final goal of all industrial machine learning (ML) projects is to develop ML products and rapidly bring them into production. However, it is highly challenging to automate and operationalize ML products and thus many ML endeavors fail…

Machine learning (ML) is a subfield of artificial intelligence. The term applies broadly to a collection of computational algorithms and techniques that train systems from raw data rather than a priori models. ML techniques are now…

The lack of long-range electrostatics is a key limitation of modern machine learning interatomic potentials (MLIPs), hindering reliable applications to interfaces, charge-transfer reactions, polar and ionic materials, and biomolecules. In…

Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…

Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…

With the growing availability of machine-learned interatomic potential (MLIP) models for materials simulations, there is an increasing demand for robust, automated, and chemically insightful benchmarking methodologies. In response, we here…

Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…

The error estimation capability of machine learning interatomic potentials (MLIPs) based on probabilistic learning methods such as Gaussian process regression (GPR) is currently under-exploited, because of the tendancy of the predicted…

This paper is an overview of the Machine Learning Operations (MLOps) area. Our aim is to define the operation and the components of such systems by highlighting the current problems and trends. In this context, we present the different…

Interatomic potentials (IPs) with wide elemental coverage and high accuracy are powerful tools for high-throughput materials discovery. While the past few years witnessed the development of multiple new universal IPs that cover wide ranges…

Universal machine learned interatomic potentials (uMLIPs) embody a growing area of interest due to their transferability across the periodic table, displaying an error of about 0.6 kcal/mol against the Matbench Discovery test set. However,…

Uncertainty estimations for machine learning interatomic potentials (MLIPs) are crucial for quantifying model error and identifying informative training samples in active learning strategies. In this study, we evaluate uncertainty…

Machine-learned interatomic potentials (MLIPs) are becoming an essential tool in materials modeling. However, optimizing the generation of training data used to parameterize the MLIPs remains a significant challenge. This is because MLIPs…

Universal machine-learned interatomic potentials (uMLIPs) offer a promising approach to performing atomistic simulations at near-DFT accuracy with greatly reduced computational cost. Here, we present a new high-temperature benchmarking…