相关论文: Committee neural network potentials control genera…

Machine learning potentials have become a standard tool for atomistic materials modelling. While models continue to become more generalisable, an open challenge relates to efficient uncertainty predictions for active learning and robust…

Artificial neural networks are notoriously power- and time-consuming when implemented on conventional von Neumann computing systems. Consequently, recent years have seen an emergence of research in machine learning hardware that strives to…

Heuristic tools from statistical physics have been used in the past to locate the phase transitions and compute the optimal learning and generalization errors in the teacher-student scenario in multi-layer neural networks. In this…

Training accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction of this data is computationally demanding, many schemes for…

Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation with error, overhead during training and inference, and…

Committee-based models (ensembles or cascades) construct models by combining existing pre-trained ones. While ensembles and cascades are well-known techniques that were proposed before deep learning, they are not considered a core building…

This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…

Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…

The cost of annotating training data has traditionally been a bottleneck for supervised learning approaches. The problem is further exacerbated when supervised learning is applied to a number of correlated tasks simultaneously since the…

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

In this work, we propose a method for efficient learning of a multi-dimensional function. This method combines the Bayesian neural networks and the query-by-committee method. A committee made of deep Bayesian neural networks not only can…

Large-scale computer simulations of chemical atoms are used in a wide range of applications, including batteries, drugs, and more. However, there is a problem with efficiency as it takes a long time due to the large amount of calculation.…

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…

Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…

Using a neural network potential (ANI-1ccx) generated from quantum data on a large data set of molecules and pairs of molecules, isothermal, constant volume simulations demonstrate that the model can be as accurate as ab initio molecular…

We present a neural network (NN) potential based on a new set of atomic fingerprints built upon two- and three-body contributions that probe distances and local orientational order respectively. Compared to existing NN potentials, the…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

Neural network potentials trained on quantum-mechanical data can calculate molecular interactions with relatively high speed and accuracy. However, neural network potentials might exhibit instabilities, nonphysical behavior, or lack…

Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…