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Machine learning interatomic potentials (MLIPs) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask…

We propose a novel approach for constructing training databases for Machine-Learned Interatomic Potential (MLIP) models, specifically designed to capture phase properties across a wide range of conditions. The framework is uniquely…

Lithium-based disordered rocksalts (LDRs), which are an important class of cathodes for advanced Li-ion batteries, represent a complex chemical and configurational space for conventional density functional theory (DFT)-based high-throughput…

Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…

Machine learning interatomic potentials (MLIPs) are used to estimate potential energy surfaces (PES) from ab initio calculations, providing near quantum-level accuracy with reduced computational costs. However, the high cost of assembling…

Universal machine learning interatomic potentials (uMLIPs) represent arguably the most successful application of machine learning to materials science, demonstrating remarkable performance across diverse applications. However, critical…

Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…

Contrastive Language-Image Pre-training (CLIP) has achieved widely applications in various computer vision tasks, e.g., text-to-image generation, Image-Text retrieval and Image captioning. However, CLIP suffers from high memory and…

Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…

Free energy profiles serve as a fundamental bridge between microscopic atomic fluctuations and macroscopic thermodynamic observables. Estimating the free energy profile along a reaction coordinate, referred to as the potential of mean force…

In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…

Tensor decomposition is a mathematically supported technique for data compression. It consists of applying some kind of a Low Rank Decomposition technique on the tensors or matrices in order to reduce the redundancy of the data. However, it…

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table…

Sampling-based model predictive control (MPC) offers strong performance in nonlinear and contact-rich robotic tasks, yet often suffers from poor exploration due to locally greedy sampling schemes. We propose \emph{Model Tensor Planning}…

In (M Hodapp and A Shapeev 2020 Mach. Learn.: Sci. Technol. 1 045005), we have proposed an algorithm that fully automatically trains machine-learning interatomic potentials (MLIPs) during large-scale simulations, and successfully applied it…

Low-rank and sparse composite approximation is a natural idea to compress Large Language Models (LLMs). However, such an idea faces two primary challenges that adversely affect the performance of existing methods. The first challenge…

The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given application. We benchmark 15 pretrained MLIPs,…

Extensive efforts have been made to boost the performance in the domain of language models by introducing various attention-based transformers. However, the inclusion of linear layers with large dimensions contributes to significant…

Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive…