Hengxing Cai | Search arXiv

arXiv2026

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.

cs.LG↗

arXiv2026

MedAgent-R1: Faithfulness-Aware Reinforcement Learning for Evidence-Grounded Medical Reasoning

When medical AI systems hallucinate clinical reasoning, the consequences extend beyond incorrect answers: fabricated justifications that superficially reference retrieved evidence can mislead clinicians into unsafe treatment decisions. Medical reasoning agents must therefore produce not only correct answers but also faithful justifications that clinicians can verify against cited evidence. We identify a systematic failure mode in RL-trained retrieval agents: outcome-only rewards improve accuracy while degrading faithfulness, a phenomenon we term confident hallucination. The agent learns to answer from parametric memory and backfill plausible but unsupported justifications; citation fabrication rates rise from 16.5% to 31.8% even as accuracy improves by 5 points over the supervised baseline. We address this with a faithfulness-gated reward design: accuracy credit is conditioned on evidence grounding via a hard gate, complemented by retrieval validity and conciseness signals that close exploitation paths unique to agentic retrieval. The resulting system, MedAgent-R1, reduces citation fabrication from 31.8% to 4.7% and raises evidence completeness from 58.7 to 82.6 while maintaining 75.1% accuracy, with 13.2-point gains on HealthBench Safety. Under the same agentic retrieval setup, MedAgent-R1 outscores GPT-4o on faithfulness-specific dimensions (Factual Support 4.55 vs. 4.25; Overclaiming 4.40 vs. 4.15) while remaining below GPT-4o in overall accuracy, suggesting that explicit faithfulness training yields evidence-grounding gains not achieved by scaling alone.

cs.AI↗