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molecular property prediction

84 papers

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Also known as

MPP

Co-occurring keywords

graph neural network (3962) representation learning (6206) molecular representation (64) contrastive learning (4032) drug discovery (119) self-supervised learning (3777) molecular graph (58) few-shot learning (3398) molecular representation learning (25) message passing neural network (37)

Papers

HINPool: A Unified Heterogeneous Graph Pooling Framework for Accurate Molecular and Protein Property Prediction AAAI 2026
Learning Cell-Aware Hierarchical Multi-Modal Representations for Robust Molecular Modeling AAAI 2026
Enhancing Chemical Explainability Through Counterfactual Masking AAAI 2026
Can Molecular Evolution Mechanism Enhance Molecular Representation? AAAI 2026
MTPNet: Multi-Grained Target Perception for Unified Activity Cliff Prediction IJCAI 2025
M^2LLM: Multi-view Molecular Representation Learning with Large Language Models IJCAI 2025
MolRAG: Unlocking the Power of Large Language Models for Molecular Property Prediction ACL 2025
MolHFCNet: Enhancing Molecular Graph Representations with Hierarchical Feature Combining and Hybrid Pretraining IJCAI 2025
Association Pattern-enhanced Molecular Representation Learning AAAI 2025
Robust Heterogeneous Graph Classification for Molecular Property Prediction with Information Bottleneck AAAI 2025
Molecular String Representation Preferences in Pretrained LLMs: A Comparative Study in Zero- & Few-Shot Molecular Property Prediction EMNLP 2025
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations AAAI 2025
RingFormer: A Ring-Enhanced Graph Transformer for Organic Solar Cell Property Prediction AAAI 2025
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction To Generation and Beyond IJCAI 2025
MTGIB-UNet: A Multi-Task Graph Information Bottleneck and Uncertainty Weighted Network for ADMET Prediction IJCAI 2025
M²N: A Progressive Macro-to-Micro 3D Modeling Scheme for Unveiling Drug-Target Affinity AAAI 2025
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights AAAI 2025
Pre-Training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck AAAI 2025
3D Denoisers Are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation AAAI 2025
GAMIC: Graph-Aligned Molecular In-context Learning for Molecule Analysis via LLMs EMNLP 2025
RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction AAAI 2024
HAGO-Net: Hierarchical Geometric Message Passing for Molecular Representation Learning AAAI 2024
A probability contrastive learning framework for 3D molecular representation learning NIPS 2024
A Recipe for Charge Density Prediction NIPS 2024
DR-Label: Label Deconstruction and Reconstruction of GNN Models for Catalysis Systems AAAI 2024