相关论文: Cormorant: Covariant Molecular Neural Networks

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

Many classes of images exhibit rotational symmetry. Convolutional neural networks are sometimes trained using data augmentation to exploit this, but they are still required to learn the rotation equivariance properties from the data.…

Learning 3D point sets with rotational invariance is an important and challenging problem in machine learning. Through rotational invariant architectures, 3D point cloud neural networks are relieved from requiring a canonical global pose…

We propose a new family of neural networks to predict the behaviors of physical systems by learning their underpinning constraints. A neural projection operator lies at the heart of our approach, composed of a lightweight network with an…

Machine learning of scalar molecular properties such as potential energy has enabled widespread applications. However, there are relatively few machine learning models targeting directional properties, including permanent and transition…

Most state-of-the-art neural network potentials do not account for molecular attributes other than atomic numbers and positions, which limits its range of applicability by design. In this work, we demonstrate the importance of including…

Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…

We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape. The architecture we present generalizes…

Most existing neural networks for learning graphs address permutation invariance by conceiving of the network as a message passing scheme, where each node sums the feature vectors coming from its neighbors. We argue that this imposes a…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

At its core, Quantum Mechanics is a theory developed to describe fundamental observations in the spectroscopy of solids and gases. Despite these practical roots, however, quantum theory is infamous for being highly counterintuitive, largely…

Deep learning can be used to extract meaningful results from images. In this paper, we used convolutional neural networks combined with recurrent neural networks on images of plasmonic structures and extract absorption data form them. To…

Many current approaches to machine learning in particle physics use generic architectures that require large numbers of parameters and disregard underlying physics principles, limiting their applicability as scientific modeling tools. In…

Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

Morphological neural networks, or layers, can be a powerful tool to boost the progress in mathematical morphology, either on theoretical aspects such as the representation of complete lattice operators, or in the development of image…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Precise reconstruction of top quark properties is a challenging task at the Large Hadron Collider due to combinatorial backgrounds and missing information. We introduce a physics-informed neural network architecture called the Covariant…

Machine learning has made important headway in helping to improve the treatment of quantum many-body systems. A domain of particular relevance are correlated inhomogeneous systems. What has been missing so far is a general, scalable…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…