Chem4DLLM: 4D Multimodal LLMs for Chemical Dynamics Understanding

Current chemistry benchmarks primarily evaluate outcome prediction or reaction pathway generation, but rarely test whether a model can explain why an observed chemical effect occurs. We introduce ChemExplain, a benchmark of 1,180 multiple-choice chemistry questions drawn from 383 peer-reviewed papers. Each question pairs a molecular or reaction image with an observed chemical effect and four candidate explanations, each associated with a different structural feature visible in the image. Answering requires the model to perceive the depicted structure, apply chemical knowledge, and identify which feature most directly explains the effect, a capability we term explanatory attribution. The correct feature-mechanism relation is derived from supporting evidence in the source paper rather than invented by the question-generation LLM. We construct the benchmark automatically with a multi-agent framework that applies progressive quality control at three stages and validate it with eight chemistry domain experts. The strongest evaluated model reaches 78.6% accuracy, leaving considerable room for improvement. On a 600-question expert-reviewed subset, reasoning-trace analysis classifies 71.4% of the strongest model's errors as attribution failures. Attribution is also the largest error category for the open-source and chemistry-specific models included in our analysis.

While Vision-Language Models (VLMs) have demonstrated significant potential in chemical visual understanding, current models are predominantly optimized for direct visual question-answering tasks. This paradigm often results in "black-box" systems that fail to utilize the inherent capability of Large Language Models (LLMs) to infer underlying reaction mechanisms. In this work, we introduce ChemVLR, a chemical VLM designed to prioritize reasoning within the perception process. Unlike conventional chemical VLMs, ChemVLR analyzes visual inputs in a fine-grained manner by explicitly identifying granular chemical descriptors, such as functional groups, prior to generating answers. This approach ensures the production of explicit and interpretable reasoning paths for complex visual chemical problems. To facilitate this methodology, we implement a cross-modality reverse-engineering strategy, combined with a rigorous filtering pipeline, to curate a large-scale reasoning-and-captioning dataset comprising 760k high-quality samples across molecular and reaction tasks. Furthermore, we adopt a three-stage training framework that systemically builds model perception and reasoning capacity. Experiments demonstrate that ChemVLR achieves state-of-the-art (SOTA) performance, surpassing both leading proprietary models and domain-specific open-source baselines. We also provide comprehensive ablation studies to validate our training strategy and data generation designs. Code and model weights will be available at https://github.com/xxlllz/ChemVLR.

Screen Tables and Substrate Scopes are information-dense figures widely used in synthetic chemistry literature, yet automated extraction of structured reaction data from them remains challenging. We introduce RxnExBench, a multimodal benchmark for fine-grained reaction-level evaluation. Built from high-impact chemistry journals, it contains 3,565 expert-annotated reactions and 2,361 molecular structures. The dataset adopts a unified schema with 15 reaction roles and 26 core fields, supporting downstream AI-for-Chemistry tasks such as retrosynthetic planning, yield prediction, and reaction condition recommendation. RxnExBench further provides a reasoning-driven difficulty taxonomy, a modular annotation pipeline, and the Oracle-MolRec protocol, which disentangles molecular recognition from higher-level reasoning. Evaluation of 9 state-of-the-art VLMs shows that performance degrades substantially as schema complexity and reasoning demands increase. Under the Oracle-MolRec setting, results further reveal that accurate molecular recognition alone is insufficient, with multimodal integration and chemistry-aware reasoning remaining the primary bottlenecks. We release all data and code to facilitate future research in chemistry-aware multimodal understanding and AI-for-Chemistry dataset construction. The dataset and code will be released at https://github.com/opendatalab/RxnExBench.