xChemAgents: Agentic AI for Explainable Quantum Chemistry

Abstract

Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across a range of electronic and thermodynamic properties. However, naively appending large sets of heterogeneous descriptors often degrades performance on tasks sensitive to molecular shape or symmetry, and undermines interpretability. xChemAgents proposes a cooperative agent framework that injects physics-aware reasoning into multimodal property prediction. xChemAgents comprises two language-model-based agents: a Selector, which adaptively identifies a sparse, weighted subset of descriptors relevant to each target, and provides a natural language rationale; and a Validator, which enforces physical constraints such as unit consistency and scaling laws through iterative dialogue. On standard benchmark datasets, xChemAgents achieves up to a 22% reduction in mean absolute error over the state-of-the-art baselines, while producing faithful, human-interpretable explanations. Experiment results highlight the potential of cooperative, self-verifying agents to enhance both accuracy and transparency in foundation-model-driven materials science. The implementation and accompanying dataset are available at https://github.com/KurbanIntelligenceLab/xChemAgents.