Yunduo Xiao

Yuxuan Chen, Changwei Lv, Yunduo Xiao et al.

Large Language Models (LLMs) are central to the one-for-all intelligent paradigm, but they face a fundamental challenge when dealing with heterogeneous scientific data such as molecules: the inherent gap between discrete linguistic symbols and topological molecular or continuous reaction data leads to significant information loss and semantic noise in text-based reasoning. We propose SciCore-Mol, a modular framework that bridges this gap through three deeply integrated pluggable cognitive modules: a topology-aware perception module, a latent diffusion-based molecular generation module, and a reaction-aware reasoning module. Each module is coupled to the LLM backbone through learned representation interfaces, enabling richer information exchange than is possible with text-only tool feedback. Our experiments on diverse chemical tasks demonstrate that SciCore-Mol achieves strong comprehensive performance across molecular understanding, generation, reaction prediction, and general chemistry knowledge, with an 8B-parameter open-source system that is competitive with and in several dimensions surpasses proprietary large models. This work provides a systematic blueprint for equipping LLMs with scientific expertise through decoupled, pluggable, and flexibly orchestrated modules, with direct implications for drug design, chemical synthesis, and broader scientific discovery.

Haoran Liu, Zheni Zeng, Yukun Yan et al.

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided new paradigms for it. Nevertheless, the intrinsic challenge for LLMs lies in the complex implicit relationship between molecular structure and pharmacological properties and the lack of corresponding labeled data. To bridge this gap, we propose DrugR, an LLM-based method that introduces explicit, step-by-step pharmacological reasoning into the optimization process. Our approach integrates domain-specific continual pretraining, supervised fine-tuning via reverse data engineering, and self-balanced multi-granular reinforcement learning. This framework enables DrugR to effectively improve key ADMET properties while preserving the original molecule's core efficacy. Experimental results demonstrate that DrugR achieves comprehensive enhancement across multiple properties without compromising structural similarity or target binding affinity. Importantly, its explicit reasoning process provides clear, interpretable rationales for each optimization step, yielding actionable design insights and advancing toward automated, knowledge-driven scientific discovery. Our code and model checkpoints are open-sourced to foster future research.