Boyu Zhu

Chemical reaction-condition optimization – choosing the catalyst, ligand, solvent, reagent, temperature, time, and atmosphere that jointly maximize yield and stereoselectivity – is a central, judgement-laden subtask of organic methodology research that large language models are increasingly expected to support. Yet existing chemistry benchmarks evaluate reaction-class labelling, retrosynthesis, or SMILES manipulation, and do not ask models to read a real condition-screening table and pick the best set. We introduce RxnOptBench, a benchmark whose every option and precedent is a real wet-lab entry mined from the optimization tables of organic-methodology papers published in 2025, graded by a continuous relative score derived from a declared headline utility that combines reported yield with enantiomeric excess (ee), diastereomeric ratio (dr), and regioisomeric ratio (rr), and equipped with a paired precedents-vs-no-precedents design that isolates in-context use of literature evidence from parametric memorization. Across nine frontier LLMs and three Chemistry LLMs, even the best models leave substantial headroom: chemistry-specialized models fall to the random-baseline floor on multi-axis selection, while open-weight models have closed most of the gap to proprietary frontier models. We release the final human-reviewed benchmark test set and evaluation code.

High-quality structured organic reaction data are essential for developing artificial intelligence for chemistry (AI4Chem), yet much of this knowledge remains dispersed across patent text, images, and reaction schemes. We present DianShi-RxnDB, a large-scale, fine-grained organic reaction data platform built via a fully automated extraction and normalization pipeline integrating patent text, images, and reaction schemes. Its corpus covers organic synthesis patents from the USPTO and EPO published between 1976 and 2025, yielding approximately 24 million reaction instances, of which approximately 14.8 million (61.7%) pass automated qualification checks. Each instance represents a specific single-step experiment recording participants, roles, quantities, temperatures, reaction times, yields, experimental procedures, and provenance links to source patents. In a manual evaluation of 1,300 sampled qualified instances, the micro-averaged field-level accuracy was 92.95%. A matched comparison with Pistachio further indicated advantages in deduplicated record counts, representation granularity, and field-level exact agreement. The platform provides a Web research workbench for searching, filtering, comparing, and source-verifying records, and a Model Context Protocol (MCP) service offering AI agents composable structured retrieval tools.

Building robust safety guardrails is essential for deploying Large Language Models across diverse real-world applications. However, this goal remains challenging because safety risks span heterogeneous threat domains, while existing datasets cover only fragmented risk subsets and rely on inconsistent taxonomies. Consequently, it remains unclear whether current guardrails can generalize beyond narrow evaluation settings. To better understand the robustness of guardrail models, we first introduce GuardZoo, a unified human-annotated benchmark with 32,460 samples covering 15 distinct unsafe categories. Evaluation on GuardZoo reveals that monolithic guardrails suffer from task interference: different threat domains require distinct decision boundaries that are difficult to compress into a single model. We therefore propose RouteGuard, a router-expert framework that triages each conversation to specialized expert guardrails for threat-specific detection. Experiments show that RouteGuard improves fine-grained threat detection over strong guardrail baselines, generalizes better under out-of-domain evaluation, and supports flexible modular expansion to emerging threats.

Omni-modal Large Language Models (OLLMs) that process text, images, videos, and audio introduce new challenges for safety and value guardrails in human-AI interaction. Prior guardrail research largely targets unimodal settings and typically frames safeguarding as binary classification, which limits robustness across diverse modalities and tasks. To address this gap, we propose OmniGuard, the first family of omni-modal guardrails that performs safeguarding across all modalities with deliberate reasoning ability. To support the training of OmniGuard, we curate a large, comprehensive omni-modal safety dataset comprising over 210K diverse samples, with inputs that cover all modalities through both unimodal and cross-modal samples. Each sample is annotated with structured safety labels and carefully curated safety critiques from expert models through targeted distillation. Extensive experiments on 15 benchmarks show that OmniGuard achieves strong effectiveness and generalization across a wide range of multimodal safety scenarios. Importantly, OmniGuard provides a unified framework that enforces policies and mitigates risks in omni-modalities, paving the way toward building more robust and capable omnimodal safeguarding systems.