molecular property prediction
The task of using machine learning models to predict the properties of molecules, typically used in cheminformatics and drug discovery.
- 3D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding
- Automatic Auxiliary Task Selection and Adaptive Weighting Boost Molecular Property Prediction
- Evaluating multiple models using labeled and unlabeled data
- FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models
- Generalizable Insights for Graph Transformers in Theory and Practice
- MolVision: Molecular Property Prediction with Vision Language Models
- Post Hoc Regression Refinement via Pairwise Rankings
- TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence
- The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning