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Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…

The swift progression of machine learning (ML) has not gone unnoticed in the realm of statistical mechanics. ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable discovery of…

Deep neural networks (DNNs) are poorly calibrated when trained in conventional ways. To improve confidence calibration of DNNs, we propose a novel training method, distance-based learning from errors (DBLE). DBLE bases its confidence…

Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with…

Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…

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…

Multi-fidelity (MF) modeling is a powerful statistical approach that can intelligently blend data from varied fidelity sources. This approach finds a compelling application in predicting melt pool geometry for laser-directed energy…

Damage models for ductile materials typically need to be parameterized, often with the appropriate parameters changing for a given material depending on the loading conditions. This can make parameterizing these models computationally…

Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…

Controlling instabilities in complex dynamical systems is challenging in scientific and engineering applications. Deep reinforcement learning (DRL) has seen promising results for applications in different scientific applications. The…

Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to…

Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculation. In this study, we apply machine learning potentials in a…

Recently, deep neural networks have expanded the state-of-art in various scientific fields and provided solutions to long standing problems across multiple application domains. Nevertheless, they also suffer from weaknesses since their…

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…

Machine-learning models have recently encountered enormous success for predicting the properties of materials. These are often trained based on data that present various levels of accuracy, with typically much less high- than low-fidelity…

Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…

Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…