Runhan Shi

Runhan Shi, Quan Zhou, Yuqian Xu et al.

Large language models (LLMs) are increasingly deployed in online medical consultation, yet existing benchmarks remain poorly aligned with real clinical practice. Many rely on synthetic conversations or patient simulators, omit patient-uploaded medical images, or evaluate open-ended clinical responses using multiple-choice or lexical-overlap metrics that poorly reflect clinical quality. We introduce \textbf{MedRealMM}, a large-scale benchmark for multimodal online medical consultation built from de-identified patient-doctor interactions collected from a nationwide Chinese internet hospital. MedRealMM uses a Multimodal Clinical Challenge Point (MCCP) extraction framework to identify clinically demanding moments in authentic consultation trajectories and converts each into a standardized next-response generation task while preserving the preceding text-image context. Each instance is paired with a case-specific rubric refined by physicians that rewards clinically desirable behaviors and penalizes unsafe, unsupported, or contradictory responses. The current release contains 5,620 real-world multimodal cases spanning 64 clinical departments. We evaluate 19 general-purpose and medical-specialized LLMs, including text-only and multimodal systems. Our results show that image information is critical for reliable clinical performance and that current frontier models remain below the online physician response. Although some frontier models satisfy as many or more positive clinical criteria than physicians, they trigger more negative criteria, indicating that safety-sensitive error avoidance remains a central bottleneck. MedRealMM offers a realistic and reproducible benchmark for evaluating multimodal medical reasoning in real-world online consultation. The dataset will be publicly available on Hugging Face at https://huggingface.co/datasets/jdh-algo/MedRealMM.

Yifei Yang, Runhan Shi, Zuchao Li et al.

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction types and exploring alternative synthetic pathways. This paper presents BatGPT-Chem, a large language model with 15 billion parameters, tailored for enhanced retrosynthesis prediction. Integrating chemical tasks via a unified framework of natural language and SMILES notation, this approach synthesizes extensive instructional data from an expansive chemical database. Employing both autoregressive and bidirectional training techniques across over one hundred million instances, BatGPT-Chem captures a broad spectrum of chemical knowledge, enabling precise prediction of reaction conditions and exhibiting strong zero-shot capabilities. Superior to existing AI methods, our model demonstrates significant advancements in generating effective strategies for complex molecules, as validated by stringent benchmark tests. BatGPT-Chem not only boosts the efficiency and creativity of retrosynthetic analysis but also establishes a new standard for computational tools in synthetic design. This development empowers chemists to adeptly address the synthesis of novel compounds, potentially expediting the innovation cycle in drug manufacturing and materials science. We release our trial platform at \url{https://www.batgpt.net/dapp/chem}.

Letian Chen, Runhan Shi, Gufeng Yu et al.

Aligning molecular sequence representations (e.g., SMILES notations) with textual descriptions is critical for applications spanning drug discovery, materials design, and automated chemical literature analysis. Existing methodologies typically treat molecular captioning (molecule-to-text) and text-based molecular design (text-to-molecule) as separate tasks, relying on supervised fine-tuning or contrastive learning pipelines. These approaches face three key limitations: (i) conventional metrics like BLEU prioritize linguistic fluency over chemical accuracy, (ii) training datasets frequently contain chemically ambiguous narratives with incomplete specifications, and (iii) independent optimization of generation directions leads to bidirectional inconsistency. To address these issues, we propose RTMol, a bidirectional alignment framework that unifies molecular captioning and text-to-SMILES generation through self-supervised round-trip learning. The framework introduces novel round-trip evaluation metrics and enables unsupervised training for molecular captioning without requiring paired molecule-text corpora. Experiments demonstrate that RTMol enhances bidirectional alignment performance by up to 47% across various LLMs, establishing an effective paradigm for joint molecule-text understanding and generation.