molecular graph

Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel ICLR 2024 On the Scalability of GNNs for Molecular Graphs NeurIPS 2024 Projecting Molecules into Synthesizable Chemical Spaces ICML 2024 Benchmarking Graph Neural Networks JMLR 2023 Context-Aware Safe Medication Recommendations with Molecular Graph and DDI Graph Embedding AAAI 2023 Efficiently predicting high resolution mass spectra with graph neural networks ICML 2023 Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs AAAI 2023 Evaluating Self-Supervised Learning for Molecular Graph Embeddings NeurIPS 2023 Ewald-based Long-Range Message Passing for Molecular Graphs ICML 2023 Fragment-based Pretraining and Finetuning on Molecular Graphs NeurIPS 2023 Improving Graph Generation by Restricting Graph Bandwidth ICML 2023 Matching receptor to odorant with protein language and graph neural networks ICLR 2023 MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter EMNLP 2023 Prefix-Tree Decoding for Predicting Mass Spectra from Molecules NeurIPS 2023 Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules NeurIPS 2023 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design ICML 2022 An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NeurIPS 2022 GeoDiff: A Geometric Diffusion Model for Molecular Conformation Generation ICLR 2022 Pre-training Molecular Graph Representation with 3D Geometry ICLR 2022 Retroformer: Pushing the Limits of End-to-end Retrosynthesis Transformer ICML 2022 An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming ICML 2021 Autobahn: Automorphism-based Graph Neural Nets NeurIPS 2021 GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles NeurIPS 2021 Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity ICML 2021 Learning Attributed Graph Representation with Communicative Message Passing Transformer IJCAI 2021