相关论文: Learning Universal and Robust 3D Molecular Represe…

We present diffusion-convolutional neural networks (DCNNs), a new model for graph-structured data. Through the introduction of a diffusion-convolution operation, we show how diffusion-based representations can be learned from…

Processing information on 3D objects requires methods stable to rigid-body transformations, in particular rotations, of the input data. In image processing tasks, convolutional neural networks achieve this property using…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

We revisit the effectiveness of topological descriptors for molecular graph classification and design a simple, yet strong baseline. We demonstrate that a simple approach to feature engineering - employing histogram aggregation of edge…

Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Graph Convolutional Networks (GCN) which typically follows a neural message passing framework to model dependencies among skeletal joints has achieved high success in skeleton-based human motion prediction task. Nevertheless, how to…

Directed acyclic graphs (DAGs) are central to science and engineering applications including causal inference, scheduling, and neural architecture search. In this work, we introduce the DAG Convolutional Network (DCN), a novel graph neural…

The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

Graph neural network (GNN) is effective to model graphs for distributed representations of nodes and an entire graph. Recently, research on the expressive power of GNN attracted growing attention. A highly-expressive GNN has the ability to…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

We represent 3D shape by structured 2D representations of fixed length making it feasible to apply well investigated 2D convolutional neural networks (CNN) for both discriminative and geometric tasks on 3D shapes. We first provide a general…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…

Convolutional Neural Networks (CNNs) have recently led to incredible breakthroughs on a variety of pattern recognition problems. Banks of finite impulse response filters are learned on a hierarchy of layers, each contributing more abstract…

Graph neural networks (GNNs) learn node representations by passing and aggregating messages between neighboring nodes. GNNs have been applied successfully in several application domains and achieved promising performance. However, GNNs…

Graph learning is currently dominated by graph kernels, which, while powerful, suffer some significant limitations. Convolutional Neural Networks (CNNs) offer a very appealing alternative, but processing graphs with CNNs is not trivial. To…

Robust object recognition is a crucial ingredient of many, if not all, real-world robotics applications. This paper leverages recent progress on Convolutional Neural Networks (CNNs) and proposes a novel RGB-D architecture for object…