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molecular graph

58 papers

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Co-occurring keywords

graph neural network (3962) molecular representation (64) variational autoencoder (1288) drug discovery (119) molecular property prediction (84) retrosynthesis prediction (12) message passing neural network (37) graph generation (109) large language model (13587) autoregressive model (456)

Papers

Communicative Representation Learning on Attributed Molecular Graphs IJCAI 2020
GNN-FiLM: Graph Neural Networks with Feature-wise Linear Modulation ICML 2020
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective AAAI 2019
NeVAE: A Deep Generative Model for Molecular Graphs AAAI 2019
Constrained Generation of Semantically Valid Graphs via Regularizing Variational Autoencoders NIPS 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation NIPS 2018
Deriving Neural Architectures from Sequence and Graph Kernels ICML 2017
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network NIPS 2017