Kai Xie
Publications
Budget-Aware LLM Discovery via Cost-Calibrated Frontier Utility
Large language models increasingly support scientific and algorithmic discovery through inference-time search over evaluated candidates. Existing adaptive discovery controllers assign credit based only on score progress, even though prompt length, retries, and guidance calls cause search actions to incur different token costs. We prove that cost-blind credit can forfeit all but a vanishing fraction of attainable quality as frontiers multiply and costs diverge. Under a fixed search-side token budget, the controller must decide which frontier is improving and whether its gain justifies the realized cost before the budget is exhausted. We introduce \textbf{CostAda}, a cost-calibrated adaptive controller built around \emph{cost-calibrated frontier utility}. The utility values frontier progress relative to realized action cost and conditions that credit on the remaining budget. CostAda uses this signal to control local exploration intensity, frontier allocation, and budgeted tactic intervention. Cost and remaining budget therefore shape the search rather than serving only as accounting variables or a stopping rule. CostAda reaches the strongest baseline's full-budget quality with at most half the budget on twelve of sixteen benchmark--backbone pairs while achieving the strongest mean final quality on all eight benchmarks under GLM-5 and GPT-5.4.
Mozi: Governed Autonomy for Drug Discovery LLM Agents
Tool-augmented large language model (LLM) agents promise to unify scientific reasoning with computation, yet their deployment in high-stakes domains like drug discovery is bottlenecked by two critical barriers: unconstrained tool-use governance and poor long-horizon reliability. In dependency-heavy pharmaceutical pipelines, autonomous agents often drift into irreproducible trajectories, where early-stage hallucinations multiplicatively compound into downstream failures. To overcome this, we present Mozi, a dual-layer architecture that bridges the flexibility of generative AI with the deterministic rigor of computational biology. Layer A (Control Plane) establishes a governed supervisor--worker hierarchy that enforces role-based tool isolation, limits execution to constrained action spaces, and drives reflection-based replanning. Layer B (Workflow Plane) operationalizes canonical drug discovery stages -- from Target Identification to Lead Optimization -- as stateful, composable skill graphs. This layer integrates strict data contracts and strategic human-in-the-loop (HITL) checkpoints to safeguard scientific validity at high-uncertainty decision boundaries. Operating on the design principle of ``free-form reasoning for safe tasks, structured execution for long-horizon pipelines,'' Mozi provides built-in robustness mechanisms and trace-level audibility to completely mitigate error accumulation. We evaluate Mozi on PharmaBench, a curated benchmark for biomedical agents, demonstrating superior orchestration accuracy over existing baselines. Furthermore, through end-to-end therapeutic case studies, we demonstrate Mozi's ability to navigate massive chemical spaces, enforce stringent toxicity filters, and generate highly competitive in silico candidates, effectively transforming the LLM from a fragile conversationalist into a reliable, governed co-scientist.