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cs.LG2026
Learning Materials Properties from Scarce Labels and Unlabeled Crystals
Wentao Li, Yizhe Chen, Jiangjie Qiu +3
Learning materials properties from scarce labels and unlabeled crystals is a central challenge for data-driven materials discovery. We present SemiMat, a controlled benchmark for s…
cs.LG2026
CoMPASS: Collaborative Molecular Property Prediction via Adaptive Small-Large Model Synergy
Wentao Li, Jiangjie Qiu, Yijun Li +2
Accurate molecular property prediction requires both statistical reliability and chemical reasoning. Graph neural networks can be calibrated directly on labeled assays but remain l…
cs.LG2026
DriftingMol: Decoder-Coupled Drift for One-Pass Property-Conditional Molecular Generation
Jiangjie Qiu, Yijun Li, Wentao Li +1
Property-conditional molecular generation should produce valid, diverse molecules while responding to continuous target values at low sampling cost. We introduce DriftingMol, a two…