Across human history, knowledge has undergone several transitions, from orality to writing and then to digital archives. At each transition, humans established new conventions to preserve knowledge for the new era. Nowadays, as research agents are increasingly deployed for laboratory experiments, knowledge is crossing another boundary: from records written for humans to those for machines. In this work, we introduce VerifiedLab, a multi-agent harness framework for this human-to-machine transition of knowledge. VerifiedLab transforms research output from passive artifacts into active systems that accelerate downstream use, adoption and prediction of future trends. In VerifiedLab, a team of AI scientists with distinct roles reasons over records verified field by field: a principal investigator plans, a librarian computes the evidence directly from the records, specialists draft, and a gate and a critic check each claim against the measured reliability of its data before the harness decides whether to release or withhold it. We demonstrate the efficacy of VerifiedLab through extensive experiments on perovskite solar cells: VerifiedLab recovers known physical trends, anticipates devices reported a year later, and lets AI scientists inherit the literature together with a measure of how far it can be trusted. By scaling the inference-time verification compute, VerifiedLab introduces a new pathway for knowledge dissemination and machine harness for AI co-scientists.
Montgomery Bohde, Hongxuan Liu, Mrunali Manjrekar, Magdalena Lederbauer, Shuiwang Ji, Runzhong Wang, Connor W. Coley
Tandem mass spectrometry is prominent in scientific discovery workflows for identifying unknown small molecules, yet high-throughput structural elucidation remains challenging. While recent autoregressive and graph diffusion models have shown promise in de novo elucidation, performance remains limited by poor scalability during both training and inference time. In this work, we present FRIGID, a framework with a novel diffusion language model that generates molecular structures conditioned on mass spectra via intermediate fingerprint representations and determined chemical formulae, training at the scale of hundreds of millions of unlabeled structures. We then demonstrate how forward fragmentation models enable inference-time scaling by identifying spectrum-inconsistent fragments and refining them through targeted remasking and denoising. While FRIGID already achieves strong performance with its diffusion base, inference-time scaling significantly improves its accuracy, surpassing 18% Top-1 accuracy on the challenging MassSpecGym benchmark and tripling the Top-1 accuracy of the leading methods on NPLIB1. Further empirical analyses show that FRIGID exhibits log-linear performance scaling with increasing inference-time compute, opening a promising new direction for continued improvements in de novo structural elucidation. FRIGID code is publicly available at https://github.com/coleygroup/FRIGID.
Zhuofeng Li, Yi Lu University of Waterloo and Texas A&M University - College Station, Dongfu Jiang, Haoxiang Zhang, Yuyang Bai, Chuan Li Lambda, Yu Wang University of Oregon and Vanderbilt University, Shuiwang Ji Texas A&M University 等 10 位作者
The rapid rise in AI conference submissions has driven increasing exploration of large language models (LLMs) for peer review support. However, LLM-based reviewers often generate superficial, formulaic comments lacking substantive, evidence-grounded feedback. We attribute this to the underutilization of two key components of human reviewing: explicit rubrics and contextual grounding in existing work. To address this, we introduce ReviewBench, a benchmark evaluating review text according to paper-specific rubrics derived from official guidelines, the paper’s content, and human-written reviews. We further propose ReviewGrounder, a rubric-guided, tool-integrated multi-agent framework that decomposes reviewing into drafting and grounding stages, enriching shallow drafts via targeted evidence consolidation. Experiments on ReviewBench show that ReviewGrounder, using a Phi-4-14B-based drafter and a GPT-OSS-120B-based grounding stage, consistently outperforms baselines with substantially stronger/larger backbones (e.g., GPT-4.1 and DeepSeek-R1-670B) in both alignment with human judgments and rubric-based review quality across 8 dimensions. The code is available at https://github.com/EigenTom/ReviewGrounder.
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cs.CL · cs.MA
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表