Chengqian Zhang, Yucheng Jin, Duo Zhang, Tiejun Li, Han Wang
Crystal generative models mainly learn what stable crystals look like, with little explicit supervision for what makes them stable. We reveal a substantial representation gap between state-of-the-art crystal generative models and pretrained universal machine learning interatomic potentials (MLIPs) via energy probing, and show this gap can be closed by a simple training-time alignment. We propose Crystal REPresentation Alignment (CrystalREPA), a plug-and-play framework that aligns the atom-wise hidden states of generative encoders with frozen MLIP representations through an element-aware contrastive objective, transferring stability-aware atomistic priors with marginal training overhead and no additional inference cost. Across three generative frameworks, ten MLIP teachers, and two benchmark datasets, CrystalREPA consistently improves the thermodynamic stability, structural validity, and structural fidelity of generated crystals. Equally important, we find that an MLIP's transfer effectiveness is poorly predicted by its accuracy on standard leaderboards (e.g., Matbench Discovery) but strongly predicted by the distinguishability of its atom-wise representation space, yielding a practical, accuracy-independent criterion for selecting MLIP teachers for generative transfer. Code is available at https://github.com/Chengqian-Zhang/CrystalREPA.
Xinyu Tang Renmin University of China, Yuliang Zhan, Zhixun Li, Xin Zhao Renmin University of China, Zhenduo Zhang, Zujie Wen Ant Group, Zhiqiang Zhang Ant Group, Jun Zhou Ant Group
Large reasoning models (LRMs) are typically trained using reinforcement learning with verifiable reward (RLVR) to enhance their reasoning abilities. In this paradigm, policies are updated using both positive and negative self-generated rollouts, which correspond to distinct sample polarities. In this paper, we provide a systematic investigation into how these sample polarities affect RLVR training dynamics and behaviors. We find that positive samples sharpen existing correct reasoning patterns, while negative samples encourage exploration of new reasoning paths. We further explore how adjusting the advantage values of positive and negative samples at both the polarity level and the token level affects RLVR training. Based on these insights, we propose an Adaptive and Asymmetric token-level Advantage shaping method for Policy Optimization, namely A3PO, that more precisely allocates advantage signals to key tokens across different polarities. Experiments across five reasoning benchmarks demonstrate the effectiveness of our approach.
尚无 AI 解读，展示原文摘要
cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表