Shimin Di
Publications
Learning to Compose for Cross-domain Agentic Workflow Generation
Automatically generating agentic workflows -- executable operator graphs or codes that orchestrate reasoning, verification, and repair -- has become a practical way to solve complex tasks beyond what single-pass LLM generation can reliably handle. Yet what constitutes a good workflow depends heavily on the task distribution and the available operators. Under domain shift, current systems typically rely on iterative workflow refinement to discover a feasible workflow from a large workflow space, incurring high iteration costs and yielding unstable, domain-specific behavior. In response, we internalize a decompose-recompose-decide mechanism into an open-source LLM for cross-domain workflow generation. To decompose, we learn a compact set of reusable workflow capabilities across diverse domains. To recompose, we map each input task to a sparse composition over these bases to generate a task-specific workflow in a single pass. To decide, we attribute the success or failure of workflow generation to counterfactual contributions from learned capabilities, thereby capturing which capabilities actually drive success by their marginal effects. Across stringent multi-domain, cross-domain, and unseen-domain evaluations, our 1-pass generator surpasses SOTA refinement baselines that consume 20 iterations, while substantially reducing generation latency and cost.
PeroMAS: A Multi-agent System of Perovskite Material Discovery
As a pioneer of the third-generation photovoltaic revolution, Perovskite Solar Cells (PSCs) are renowned for their superior optoelectronic performance and cost potential. The development process of PSCs is precise and complex, involving a series of closed-loop workflows such as literature retrieval, data integration, experimental design, and synthesis. However, existing AI perovskite approaches focus predominantly on discrete models, including material design, process optimization,and property prediction. These models fail to propagate physical constraints across the workflow, hindering end-to-end optimization. In this paper, we propose a multi-agent system for perovskite material discovery, named PeroMAS. We first encapsulated a series of perovskite-specific tools into Model Context Protocols (MCPs). By planning and invoking these tools, PeroMAS can design perovskite materials under multi-objective constraints, covering the entire process from literature retrieval and data extraction to property prediction and mechanism analysis. Furthermore, we construct an evaluation benchmark by perovskite human experts to assess this multi-agent system. Results demonstrate that, compared to single Large Language Model (LLM) or traditional search strategies, our system significantly enhances discovery efficiency. It successfully identified candidate materials satisfying multi-objective constraints. Notably, we verify PeroMAS's effectiveness in the physical world through real synthesis experiments.