MoleculeNet

A benchmark suite of molecular-property-prediction datasets spanning physical, biophysical, and physiological properties.

Papers using MoleculeNet (34)

Can Tabular In-Context Learners Generalize to Biomolecular Property Prediction?2026Aligning Molecular Graph Explanations with Chemical Identity via InChIfied Invariants2026What drives performance in molecular MPNNs? An operator-level factorial benchmark2026Structure-Aware Fusion with Progressive Injection for Multimodal Molecular Representation Learning2025 · 2 citesAdvancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning2023 · 2 citesEvaluating machine learning models for predicting pesticide toxicity to honey bees2025 · 1 citesWhen Molecular Similarity Works: Property Cliffs Reveal Hidden Errors2026BiScale-GTR: Fragment-Aware Graph Transformers for Multi-Scale Molecular Representation Learning2026Enhancing Molecular Property Predictions by Learning from Bond Modelling and Interactions2026Cardinality-Preserving Attention Channels for Graph Transformers in Molecular Property Prediction2026Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding2026MolFM-Lite: Multi-Modal Molecular Property Prediction with Conformer Ensemble Attention and Cross-Modal Fusion2026Multi-scale Graph Autoregressive Modeling: Molecular Property Prediction via Next Token Prediction2026PCEvo: Path-Consistent Molecular Representation via Virtual Evolutionary2026Local-Global Multimodal Contrastive Learning for Molecular Property Prediction2026Measuring AI Progress in Drug Discovery: A Reproducible Leaderboard for the Tox21 Challenge2025Learning the Neighborhood: Contrast-Free Multimodal Self-Supervised Molecular Graph Pretraining2025Learning Hierarchical Interaction for Accurate Molecular Property Prediction2025FragmentNet: Adaptive Graph Fragmentation for Graph-to-Sequence Molecular Representation Learning2025UniMatch: Universal Matching from Atom to Task for Few-Shot Drug Discovery2025ChemBERTa-2: Towards Chemical Foundation Models2022 · 150 citesPEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction2022 · 8 citesMolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras2022 · 6 citesLo-Hi: Practical ML Drug Discovery Benchmark2023 · 5 citesStructure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties2023 · 3 citesSynergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction2023 · 3 citesUnraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study2022 · 2 citesGraph Multi-Similarity Learning for Molecular Property Prediction2024 · 1 citesMolecular Topological Profile (MOLTOP) -- Simple and Strong Baseline for Molecular Graph Classification2024 · 1 citesExtracting Molecular Properties from Natural Language with Multimodal Contrastive Learning2023Improving Molecular Properties Prediction Through Latent Space Fusion2023AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy2024Automated Molecular Concept Generation and Labeling with Large Language Models2024Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery2024