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molecular representation

64 papers

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Co-occurring keywords

graph neural network (3962) drug discovery (119) molecular property prediction (84) contrastive learning (4032) molecular representation learning (25) property prediction (38) molecular graph (58) molecule representation (11) self-supervised learning (3777) transfer learning (5449)

Papers

MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts AAAI 2024
MANDREL: Modular Reinforcement Learning Pipelines for Material Discovery AAAI 2024
An Image-enhanced Molecular Graph Representation Learning Framework IJCAI 2024
Moleco: Molecular Contrastive Learning with Chemical Language Models for Molecular Property Prediction EMNLP 2024
Lost in Translation: Chemical Language Models and the Misunderstanding of Molecule Structures EMNLP 2024
Uncertainty-Aware Yield Prediction with Multimodal Molecular Features AAAI 2024
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search NIPS 2024
BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning ACL 2024
SALSA: Semantically-Aware Latent Space Autoencoder AAAI 2024
A Plug-and-Play Quaternion Message-Passing Module for Molecular Conformation Representation AAAI 2024
A probability contrastive learning framework for 3D molecular representation learning NIPS 2024
SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning NIPS 2024
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning ICML 2023
Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs AAAI 2023
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges IJCAI 2023
A Systematic Survey of Chemical Pre-trained Models IJCAI 2023
Learning Chemical Rules of Retrosynthesis with Pre-training AAAI 2023
Molformer: Motif-Based Transformer on 3D Heterogeneous Molecular Graphs AAAI 2023
HaPPy: Harnessing the Wisdom from Multi-Perspective Graphs for Protein-Ligand Binding Affinity Prediction (Student Abstract) AAAI 2023
Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery AAAI 2023
Improving Self-supervised Molecular Representation Learning using Persistent Homology NIPS 2023
Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules NIPS 2023
GAUCHE: A Library for Gaussian Processes in Chemistry NIPS 2023
LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations EMNLP 2023