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cs.LG2026
Active-GRPO: Adaptive Imitation and Self-Improving Reasoning for Molecular Optimization
Xuefeng Liu, Mingxuan Cao, Qinan Huang +3
Scientific reasoning is an increasingly important capability of large language models, yet improving the robustness and efficiency of training such reasoning remains a key open cha…
cs.LG2026
Molecular Representations in Implicit Functional Space via Hyper-Networks
Zehong Wang, Xiaolong Han, Qi Yang +10
Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipel…