SpecXMaster Technical Report

Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence. However, conventional expert-dependent spectral interpretation encounters substantial hurdles, including susceptibility to human bias and error, dependence on limited specialized expertise, and variability across interpreters. To address these challenges, we propose SpecXMaster, an intelligent framework leveraging Agentic Reinforcement Learning (RL) for NMR molecular spectral interpretation. SpecXMaster enables automated extraction of multiplicity information from both 1H and 13C spectra directly from raw FID (free induction decay) data. This end-to-end pipeline enables fully automated interpretation of NMR spectra into chemical structures. It demonstrates superior performance across multiple public NMR interpretation benchmarks and has been refined through iterative evaluations by professional chemical spectroscopists. We believe that SpecXMaster, as a novel methodological paradigm for spectral interpretation, will have a profound impact on the organic chemistry community.

Latent Poincaré Shaping for Agentic Reinforcement Learning

We propose LaPha, a method for training AlphaZero-like LLM agents in a Poincaré latent space. Under LaPha, the search process can be visualized as a tree rooted at the prompt and growing outward from the origin toward the boundary of the Poincaré ball, where negative curvature provides exponentially increasing capacity with radius. Using hyperbolic geodesic distance to rule-verified correctness, we define a node potential and assign dense process rewards by potential differences. We further attach a lightweight value head on the same shared latent space, enabling self-guided test-time scaling with almost no additional overhead. On MATH-500, LaPha improves Qwen2.5-Math-1.5B from 66.0% to 88.2%. With value-head-guided search, LaPha-1.5B reaches 56.7% accuracy on AIME'24, and LaPha-7B further achieves 60.0% on AIME'24 and 53.3% on AIME'25.

T$^\star$: Progressive Block Scaling for MDM Through Trajectory Aware RL

We present T$^\star$, a simple \textsc{TraceRL}-based training curriculum for progressive block-size scaling in masked diffusion language models (MDMs). Starting from an AR-initialized small-block MDM, T$^\star$~transitions smoothly to larger blocks, enabling higher-parallelism decoding with minimal performance degradation on math reasoning benchmarks. Moreover, further analysis suggests that T$^\star$~can converge to an alternative decoding schedule $\hat{\rm S}$ that achieves comparable performance.