相关论文: NepTrain and NepTrainKit: Automated Active Learnin…

Crafting neural-network interatomic potentials (NNIPs) remains a complex task, demanding specialized expertise in both machine learning and electronic-structure calculations. Here, we introduce AiiDA-TrainsPot, an automated, open-source,…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…

Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics processing unit molecular dynamics (GPUMD) package, featuring the…

Machine-learning interatomic potentials (MLIPs) such as neuroevolution potentials (NEP) combine quantum-mechanical accuracy with computational efficiency significantly accelerate atomistic dynamic simulations. Trained by derivative-free…

While machine-learned interatomic potentials offer near-quantum-mechanical accuracy for atomistic simulations, many are material-specific or computationally intensive, limiting their broader use. Here we introduce NEP89, a foundation model…

The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…

We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…

We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2021)] and their implementation in the open-source package…

Machine learning potentials (MLPs) achieve near first-principles accuracy but often fail for atomic environments outside the training distribution. Active learning can mitigate this limitation; however, its application to large-scale…

Artificial intelligence (AI) is increasingly central to understanding how the brain processes information. However, the integration of neuroscience and modern AI is bottlenecked by a fragmented software ecosystem. Current tools are siloed…

In a previous paper [Fan Z \textit{et al}. 2021 Phys. Rev. B, \textbf{104}, 104309], we developed the neuroevolution potential (NEP), a framework of training neural network based machine-learning potentials using a natural evolution…

As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase focused on discovering and explaining new material phenomena. While…

Convolutional neural networks (CNNs) are becoming increasingly deeper, wider, and non-linear because of the growing demand on prediction accuracy and analysis quality. The wide and deep CNNs, however, require a large amount of computing…

Material discovery is a cornerstone of modern science, driving advancements in diverse disciplines from biomedical technology to climate solutions. Predicting synthesizability, a critical factor in realizing novel materials, remains a…

We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…

In this paper, we present nmtpy, a flexible Python toolkit based on Theano for training Neural Machine Translation and other neural sequence-to-sequence architectures. nmtpy decouples the specification of a network from the training and…

We introduce NetworKit, an open-source software package for analyzing the structure of large complex networks. Appropriate algorithmic solutions are required to handle increasingly common large graph data sets containing up to billions of…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…