相关论文: Committee neural network potentials control genera…

A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…

Data-driven, machine learning (ML) models of atomistic interactions are often based on flexible and non-physical functions that can relate nuanced aspects of atomic arrangements into predictions of energies and forces. As a result, these…

We show that the intelligence of the machine-learning potential arises from its ability to infer the reference atomic-energy function from a given set of total energies. By utilizing invariant points in the feature space at which the atomic…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

We propose a cooperative training framework for deep neural network architectures that enables the runtime network depths to change to satisfy dynamic computing resource requirements. In our framework, the number of layers participating in…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…

The goal of this work is to train a neural network which approximates solutions to the Navier-Stokes equations across a region of parameter space, in which the parameters define physical properties such as domain shape and boundary…

The constitutive behavior of materials is modeled through relationships between stress, strain, and possibly additional internal variables. This results in relatively high-dimensional feature spaces for machine learning models rendering the…

Many dynamic decision problems, such as robotic control, involve a series of tasks, many of which are unknown at training time. Typical approaches for these problems, such as multi-task and meta reinforcement learning, do not generalize…

The development of interatomic potentials that can accurately capture a wide range of physical phenomena and diverse environments is of significant interest, but it presents a formidable challenge. This challenge arises from the numerous…

We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…

Quantization-aware training (QAT) is a common paradigm for network quantization, in which the training phase incorporates the simulation of the low-precision computation to optimize the quantization parameters in alignment with the task…

Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…

In large-scale computation of physics problems, one often encounters the problem of determining a multi-dimensional function, which can be time-consuming when computing each point in this multi-dimensional space is already time-demanding.…

A neural network is used to train, predict, and evaluate a model to calculate the energies of 3-dimensional systems composed of Ti and O atoms. Python classes are implemented to quantify atomic interactions through symmetry functions and to…

Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an overview and introduction into machine…

Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simulations, accurate energies and interatomic forces are a…

Developing machine learning-based interatomic potentials from ab-initio electronic structure methods remains a challenging task for computational chemistry and materials science. This work studies the capability of transfer learning, in…

Machine learning of atomic-scale properties is revolutionizing molecular modelling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a fraction of the costs. The accuracy, speed and reliability of…

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…