相关论文: Cormorant: Covariant Molecular Neural Networks

We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…

We propose a quantum algorithm for inferring the molecular nuclear spin Hamiltonian from time-resolved measurements of spin-spin correlators, which can be obtained via nuclear magnetic resonance (NMR). We focus on learning the anisotropic…

Deep convolutional neural networks comprise a subclass of deep neural networks (DNN) with a constrained architecture that leverages the spatial and temporal structure of the domain they model. Convolutional networks achieve the best…

In this paper, we study deep diagonal circulant neural networks, that is deep neural networks in which weight matrices are the product of diagonal and circulant ones. Besides making a theoretical analysis of their expressivity, we…

Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Unlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (covariance) with respect to molecular rotation. If the…

Rapid determination of molecular structures can greatly accelerate workflows across many chemical disciplines. However, elucidating structure using only one-dimensional (1D) NMR spectra, the most readily accessible data, remains an…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

By incorporating physical consistency as inductive bias, deep neural networks display increased generalization capabilities and data efficiency in learning nonlinear dynamic models. However, the complexity of these models generally…

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…

Molecular processes of neuronal learning have been well-described. However, learning mechanisms of non-neuronal cells have not been fully understood at the molecular level. Here, we discuss molecular mechanisms of cellular learning,…

In this paper, we investigate the geometric structure of activation spaces of fully connected layers in neural networks and then show applications of this study. We propose an efficient approximation algorithm to characterize the convex…

In the last decade, Convolutional Neural Network with a multi-layer architecture has advanced rapidly. However, training its complex network is very space-consuming, since a lot of intermediate data are preserved across layers, especially…

Recent work by Cohen \emph{et al.} has achieved state-of-the-art results for learning spherical images in a rotation invariant way by using ideas from group representation theory and noncommutative harmonic analysis. In this paper we…

To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…

We present and evaluate a new deep neural network architecture for automatic thoracic disease detection on chest X-rays. Deep neural networks have shown great success in a plethora of visual recognition tasks such as image classification…

Many network architectures exist for learning on meshes, yet their constructions entail delicate trade-offs between difficulty learning high-frequency features, insufficient receptive field, sensitivity to discretization, and inefficient…

Learning to interact with the environment not only empowers the agent with manipulation capability but also generates information to facilitate building of action understanding and imitation capabilities. This seems to be a strategy adopted…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…