相关论文: Measuring transferability issues in machine-learni…

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational…

Machine-learned force fields have generated significant interest in recent years as a tool for molecular dynamics (MD) simulations, with the aim of developing accurate and efficient models that can replace classical interatomic potentials.…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…

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-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…

In practice, it is very demanding and sometimes impossible to collect datasets of tagged data large enough to successfully train a machine learning model, and one possible solution to this problem is transfer learning. This study aims to…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

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,…

Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

We investigate a new structure for machine learning classifiers applied to problems in high-energy physics by expanding the inputs to include not only measured features but also physics parameters. The physics parameters represent a…

One of the major open problems in machine learning is to characterize generalization in the overparameterized regime, where most traditional generalization bounds become inconsistent even for overparameterized linear regression. In many…

The vastness of chemical space makes generalization a central challenge in the development of machine learning interatomic potentials (MLIPs). While MLIPs could enable large-scale atomistic simulations with near-quantum accuracy, their…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…