molecular representation

Uncertainty-Aware Yield Prediction with Multimodal Molecular Features AAAI 2024 UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning ICML 2024 A Systematic Survey of Chemical Pre-trained Models IJCAI 2023 A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges IJCAI 2023 BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations EMNLP 2023 Context-enriched molecule representations improve few-shot drug discovery ICLR 2023 Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs AAAI 2023 FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning ICML 2023 GAUCHE: A Library for Gaussian Processes in Chemistry NeurIPS 2023 HaPPy: Harnessing the Wisdom from Multi-Perspective Graphs for Protein-Ligand Binding Affinity Prediction (Student Abstract) AAAI 2023 Improving Self-supervised Molecular Representation Learning using Persistent Homology NeurIPS 2023 Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery AAAI 2023 LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023 Learning Chemical Rules of Retrosynthesis with Pre-training AAAI 2023 Learning Harmonic Molecular Representations on Riemannian Manifold ICLR 2023 Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules ICLR 2023 Molformer: Motif-Based Transformer on 3D Heterogeneous Molecular Graphs AAAI 2023 Predictive Chemistry Augmented with Text Retrieval EMNLP 2023 Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules NeurIPS 2023 An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NeurIPS 2022 ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs NeurIPS 2022 Does GNN Pretraining Help Molecular Representation? NeurIPS 2022 GNN-Retro: Retrosynthetic Planning with Graph Neural Networks AAAI 2022 Learning Substructure Invariance for Out-of-Distribution Molecular Representations NeurIPS 2022 Molecular Contrastive Learning with Chemical Element Knowledge Graph AAAI 2022