相关论文: Layer-to-Layer Knowledge Mixing in Graph Neural Ne…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

Graph Neural Networks (GNNs) are popular for graph machine learning and have shown great results on wide node classification tasks. Yet, they are less popular for practical deployments in the industry owing to their scalability challenges…

There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Graph Neural Networks (GNNs) have shown exceptional performance in the task of link prediction. Despite their effectiveness, the high latency brought by non-trivial neighborhood data dependency limits GNNs in practical deployments.…

We explore different strategies to integrate prior domain knowledge into the design of a deep neural network (DNN). We focus on graph neural networks (GNN), with a use case of estimating the potential energy of chemical systems (molecules…

To bridge the gaps between topology-aware Graph Neural Networks (GNNs) and inference-efficient Multi-Layer Perceptron (MLPs), GLNN proposes to distill knowledge from a well-trained teacher GNN into a student MLP. Despite their great…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material…

Question Answering over Knowledge Graph (KGQA) aims to seek answer entities for the natural language question from a large-scale Knowledge Graph~(KG). To better perform reasoning on KG, recent work typically adopts a pre-trained language…

Surfactants are of high importance in different industrial sectors such as cosmetics, detergents, oil recovery and drug delivery systems. Therefore, many quantitative structure-property relationship (QSPR) models have been developed for…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Graph Neural Networks (GNNs) have revolutionized graph-based machine learning, but their heavy computational demands pose challenges for latency-sensitive edge devices in practical industrial applications. In response, a new wave of…

Recent advances in applying Graph Neural Networks (GNNs) to molecular science have showcased the power of learning three-dimensional (3D) structure representations with GNNs. However, most existing GNNs suffer from the limitations of…

Knowledge distillation (KD) techniques have emerged as a powerful tool for transferring expertise from complex teacher models to lightweight student models, particularly beneficial for deploying high-performance models in…

Recently, graph convolutional networks (GCNs) have shown great potential for the task of graph matching. It can integrate graph node feature embedding, node-wise affinity learning and matching optimization together in a unified end-to-end…

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…

Knowledge representation learning has been commonly adopted to incorporate knowledge graph (KG) into various online services. Although existing knowledge representation learning methods have achieved considerable performance improvement,…

Graph Neural Networks (GNNs) are the go-to model for graph data analysis. However, GNNs rely on two key operations - aggregation and update, which can pose challenges for low-latency inference tasks or resource-constrained scenarios. Simple…

To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have…