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While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

Assessing whether two datasets are distributionally consistent is central to modern scientific analysis, particularly as generative artificial intelligence produces synthetic data whose fidelity must be validated against real observations…

Model compression is generally performed by using quantization, low-rank approximation or pruning, for which various algorithms have been researched in recent years. One fundamental question is: what types of compression work better for a…

Machine learning potentials (MLPs) have become an indispensable tool in large-scale atomistic simulations because of their ability to reproduce ab initio potential energy surfaces (PESs) very accurately at a fraction of computational cost.…

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…

The great success of machine learning with massive amounts of data comes at a price of huge computation costs and storage for training and tuning. Recent studies on dataset condensation attempt to reduce the dependence on such massive data…

Density Functional Theory (DFT) is a widely used computational method for estimating the energy and behavior of molecules. Machine Learning Interatomic Potentials (MLIPs) are models trained to approximate DFT-level energies and forces at…

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…

Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs' ability of accurately approximating energy landscapes of…

We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical…

The need to use a short time step is a key limit on the speed of molecular dynamics (MD) simulations. Simulations governed by classical potentials are often accelerated by using a multiple-time-step (MTS) integrator that evaluates certain…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…

Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force…

Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design and simulations. However, those current models of machine learning interatomic…

The mean squared error and regularized versions of it are standard loss functions in supervised machine learning. However, calculating these losses for large data sets can be computationally demanding. Modifying an approach of J. Dick and…

Continual learning needs to overcome catastrophic forgetting of the past. Memory replay of representative old training samples has been shown as an effective solution, and achieves the state-of-the-art (SOTA) performance. However, existing…

The development of resilient and lightweight Aluminum alloys is central to advancing structural materials for energy-efficient engineering applications. To address this challenge, in this study, we explore the elastic properties of Al-Mg-Zr…

Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not…