相关论文: Broadening the Scope of Neural Network Potentials …

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that…

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…

Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs' ability of accurately approximating energy landscapes of…

Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data…

Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strategy to tensorial quantities exists. Here we formulate a…

Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modelling and the…

A universal interatomic potential for an arbitrary set of chemical elements is urgently needed in computational materials science. Graph convolution neural network (GCN) has rich expressive power, but previously was mainly employed to…

The representation of atomic configurations for machine learning models has led to the development of numerous descriptors, often to describe the local environment of atoms. However, many of these representations are incomplete and/or…

The ability to perform fast and accurate atomistic simulations is crucial for advancing the chemical sciences. By learning from high-quality data, machine-learned interatomic potentials achieve accuracy on par with ab initio and…

Recent advances in machine-learned interatomic potentials largely benefit from the atomistic representation and locally invariant many-body descriptors. It was however recently argued that including three- (or even four-) body features is…

Tensor networks were developed in the context of many-body physics as compressed representations of multiparticle quantum states. These representations mitigate the exponential complexity of many-body systems by capturing only the most…

The combination of neural network potential (NNP) with molecular simulations plays an important role in an efficient and thorough understanding of a molecular system's potential energy surface (PES). However, grasping the interplay between…

Atomistic machine learning (ML) is a powerful tool for accurate and efficient investigation of material behavior at the atomic scale. While such models have been constructed within Cartesian space to harness geometric information and…

Recent equivariant models have shown significant progress in not just chemical property prediction, but as surrogates for dynamical simulations of molecules and materials. Many of the top performing models in this category are built within…

Mapping an atomistic configuration to an $N$-point correlation of a field associated with the atomic positions (e.g. an atomic density) has emerged as an elegant and effective solution to represent structures as the input of…

Progress in the application of machine learning techniques to the prediction of solid-state and molecular materials properties has been greatly facilitated by the development state-of-the-art feature representations and novel deep learning…

Convolutional Neural Networks (CNNs) excel at extracting local features hierarchically, but their performance in capturing complex correlations hinges heavily on deep architectures, which are usually computationally demanding and difficult…

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal…

Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus…

Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…