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molecular property prediction

110 papers

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MPP

Co-occurring keywords · papers mentioning both

graph neural network (66) representation learning (16) molecular representation (12) contrastive learning (11) self-supervised learning (10) drug discovery (9) molecular representation learning (8) transfer learning (8) few-shot learning (8) message passing neural network (7)

Papers

Can Molecular Evolution Mechanism Enhance Molecular Representation? AAAI 2026 Enhancing Chemical Explainability Through Counterfactual Masking AAAI 2026 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 3D Denoisers Are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation AAAI 2025 3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling ICLR 2025 Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction To Generation and Beyond IJCAI 2025 Association Pattern-enhanced Molecular Representation Learning AAAI 2025 Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations AAAI 2025 CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic Screening ICLR 2025 Curriculum-aware Training for Discriminating Molecular Property Prediction Models ICLR 2025 DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training ICLR 2025 E(n) Equivariant Topological Neural Networks ICLR 2025 GAMIC: Graph-Aligned Molecular In-context Learning for Molecule Analysis via LLMs EMNLP 2025 Homomorphism Counts as Structural Encodings for Graph Learning ICLR 2025 Learning Equivariant Non-Local Electron Density Functionals ICLR 2025 M^2LLM: Multi-view Molecular Representation Learning with Large Language Models IJCAI 2025 M²N: A Progressive Macro-to-Micro 3D Modeling Scheme for Unveiling Drug-Target Affinity AAAI 2025 MAGE: Model-Level Graph Neural Networks Explanations via Motif-based Graph Generation ICLR 2025 MAGNet: Motif-Agnostic Generation of Molecules from Scaffolds ICLR 2025 MIPT: Multilevel Informed Prompt Tuning for Robust Molecular Property Prediction ICML 2025 Molecular String Representation Preferences in Pretrained LLMs: A Comparative Study in Zero- & Few-Shot Molecular Property Prediction EMNLP 2025 MolHFCNet: Enhancing Molecular Graph Representations with Hierarchical Feature Combining and Hybrid Pretraining IJCAI 2025 MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights AAAI 2025 MolRAG: Unlocking the Power of Large Language Models for Molecular Property Prediction ACL 2025