相关论文: Learning intermolecular forces at liquid-vapor int…

Recently, physics informed neural networks have successfully been applied to a broad variety of problems in applied mathematics and engineering. The principle idea is to use a neural network as a global ansatz function to partial…

Recognizing symmetries in data allows for significant boosts in neural network training, which is especially important where training data are limited. In many cases, however, the exact underlying symmetry is present only in an idealized…

Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…

We propose a novel approach for deformation-aware neural networks that learn the weighting and synthesis of dense volumetric deformation fields. Our method specifically targets the space-time representation of physical surfaces from liquid…

Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…

We describe N-body networks, a neural network architecture for learning the behavior and properties of complex many body physical systems. Our specific application is to learn atomic potential energy surfaces for use in molecular dynamics…

Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…

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…

Simulating water from first principles remains a significant computational challenge due to the slow dynamics of the underlying system. Although machine-learned interatomic potentials (MLPs) can accelerate these simulations, they often fail…

Perceptual learning enables humans to recognize and represent stimuli invariant to various transformations and build a consistent representation of the self and physical world. Such representations preserve the invariant physical relations…

We show that spherical truncations of the 1/r interactions in models for water and acetonitrile yield very accurate results in bulk simulations for all site-site pair correlation functions as well as dipole-dipole correlation functions.…

Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…

We design an optical feedback network making use of machine learning techniques and demonstrate via simulations its ability to correct for the effects of turbulent propagation on optical modes. This artificial neural network scheme only…

We present a novel approach to modelling and learning vector fields from physical systems using neural networks that explicitly satisfy known linear operator constraints. To achieve this, the target function is modelled as a linear…

Rigid body interactions are fundamental to numerous scientific disciplines, but remain challenging to simulate due to their abrupt nonlinear nature and sensitivity to complex, often unknown environmental factors. These challenges call for…

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…

The number of parameters in state of the art neural networks has drastically increased in recent years. This surge of interest in large scale neural networks has motivated the development of new distributed training strategies enabling such…

In this work we propose an artificial neural network functional to the ground-state energy of fermionic interacting particles in homogeneous chains described by the Hubbard model. Our neural network functional was proven to has an excellent…

The dielectric nature of polar liquids underpins much of their ability to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is particularly pronounced under the periodic…

In a physical neural system, where storage and processing are intimately intertwined, the rules for adjusting the synaptic weights can only depend on variables that are available locally, such as the activity of the pre- and post-synaptic…