相关论文: Evaluating Universal Machine Learning Force Fields…

Rapid development of universal machine learning potentials (uMLPs) and expansion of training data sets are reshaping the state of the art in atomistic simulation, highlighting the need for concurrent systematic benchmarking of their…

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…

Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the entire periodic table. We present an invariant…

Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force…

Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the…

The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability of the MLFF model for predictive molecular simulations.…

The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces. While their capability for modeling phonon properties is…

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…

Machine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are critical but often computationally expensive. In this work, we…

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

Machine learning interatomic potentials (MLIPs) have revolutionized computational materials science by bridging the gap between quantum mechanical accuracy and classical simulation efficiency, enabling unprecedented exploration of materials…

Machine learning force fields (MLFFs) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However, a fundamental reliance of these models on fixed-cutoff…

AI for science (AI4S) is an emerging research field that aims to enhance the accuracy and speed of scientific computing tasks using machine learning methods. Traditional AI benchmarking methods struggle to adapt to the unique challenges…

Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often introduce tradeoffs that restrict their practical…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is…

The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of chemical structures and compositions…

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…

Accurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, we present a machine learning directed, multiobjective…

Recent advances in machine learning, combined with the generation of extensive density functional theory (DFT) datasets, have enabled the development of universal machine learning interatomic potentials (uMLIPs). These models offer broad…