相关论文: Bond Energies from a Diatomics-in-Molecules Neural…

Deep artificial neural networks are powerful tools with many possible applications in nanophotonics. Here, we demonstrate how a deep neural network can be used as a fast, general purpose predictor of the full near-field and far-field…

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…

Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility…

Traditional force-fields cannot model chemical reactivity, and suffer from low generality without re-fitting. Neural network potentials promise to address these problems, offering energies and forces with near ab-initio accuracy at low…

Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update…

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…

Recent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a universal model that can predict products for…

Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train a universal…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on…

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…

Deep neural networks have achieved state of the art accuracy at classifying molecules with respect to whether they bind to specific protein targets. A key breakthrough would occur if these models could reveal the fragment pharmacophores…

In this paper we investigate neural networks for classification in hyperspectral imaging with a focus on connecting the architecture of the network with the physics of the sensing and materials present. Spectroscopy is the process of…

Deep neural networks (DNNs) are powerful black-box predictors that have achieved impressive performance on a wide variety of tasks. However, their accuracy comes at the cost of intelligibility: it is usually unclear how they make their…

Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…

We describe the development of machine-learned potentials of atmospheric gases with flexible monomers for molecular simulations. A recently suggested permutationally invariant polynomial neural network (PIP-NN) approach is utilized to…

Wind energy forecasting helps to manage power production, and hence, reduces energy cost. Deep Neural Networks (DNN) mimics hierarchical learning in the human brain and thus possesses hierarchical, distributed, and multi-task learning…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

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…