Chem World: A Large-Scale Benchmark and Physics-Aware Framework for Trustworthy Molecular Property Prediction

원문 초록

Molecular property prediction is fundamental to computational chemistry and drug formulation research, yet existing benchmarks remain fragmented across datasets, properties, and evaluation protocols, limiting systematic evaluation of model generalization. We introduce Chem World, a large-scale benchmark integrating 17 public datasets with over 800,000 molecular and chemical-system instances across 10 property tracks, covering single-molecule and multi-component systems, including drug solubility. Chem World provides a unified testbed for evaluating molecular representations and compositional modeling across diverse chemical properties. Building on the benchmark, we propose PACM (Physics-Aware Compositional Modeling), which combines molecular representations with composition-aware modeling and domain-specific physical constraints. Extensive experiments show that molecular language models provide strong and transferable representations, while PACM consistently improves prediction across diverse chemical systems. Chem World and our PACM-powered drug-property prediction Agent support generalizable chemical modeling and offer a foundation for AI-assisted biomedical research and drug formulation development.