Drug development is governed by a widely circulated 'three-ten rule': it takes an average of ten years and over one billion US dollars to develop a new drug, yet the success rate remains below ten percent. When Xing Jie, COO of Shuimu Molecule, cited this figure on a CCTV program, the issue he intended to highlight was more specific than cost alone—how can the decades of experience accumulated by a pharmaceutical research expert be truly utilized by AI?
Nie Zaiqing, Chief Scientist at Shuimu Molecule, believes that the critical barrier in past AI drug discovery projects appeared precisely here. Models can predict structures, generate molecules, and rank candidate results, but researchers may not fully understand the basis for the ranking, nor can they easily feed their concerns back into the model. While computational results can be handed over for experimental validation, there is a lack of a continuous collaboration channel between experts and algorithms. This means that the bottleneck in AI drug discovery is not merely single-point prediction accuracy, but the organizational structure of the entire scientific research workflow.
Consequently, Shuimu Molecule proposed a four-stage division of drug development: TMDD (relying on experimental accumulation and expert judgment), CADD (computer-aided calculation and simulation), AIDD (using AI for property prediction and molecule generation), and ChatDD (where experts participate in task planning, execution, and result correction through natural language dialogue). In the first three generations, expert experience and intuition were difficult to effectively interact with and organically integrate into AI models; ChatDD attempts to let experts pose questions and task objectives, have large models break them down and call tools, and then return the results to the experts. Through multiple rounds of interaction, expert experience can efficiently participate in every step of AI drug discovery.
The implementation of this framework relies on several specific technical layers. Shuimu Molecule, jointly advancing BioMedGPT with Tsinghua AIR, explores the alignment of natural language with biological data such as molecules and proteins. Among these, BioMedGPT-10B is the world's first open-source, commercially usable multi-modal biomedical large model with tens of billions of parameters. MutaPLM, selected for NeurIPS 2024, correlates textual descriptions of mutation impacts with protein mutations, both explaining what changes a single mutation might bring and proposing candidate mutations based on researcher-described goals. CodeFP, accepted by ICML 2026, focuses on the collaborative design of sequences and structures for functional proteins, while AbGaze explores end-to-end de novo design of antibodies at the all-atom level.
Above the model foundation, Shuimu Molecule organizes research methods described by experts through dialogue into skill packages that AI agents can call at any time. The first batch of OpenBioMed skill packages released this year encompasses 45 professional skills, covering five categories: biochemistry and drug discovery, protein analysis and design, single-cell omics analysis, data retrieval, and tool invocation. The Skill Creator feature allows researchers to explain task intent, inputs, outputs, and constraints through dialogue; the system assists in organizing the workflow, which is then verified and modified using actual data to form a reusable method. In this way, a single piece of guidance from an expert has the potential to leave behind a continuously usable workflow.