Na Zou
Publications
CAi Copilot: Reducing Operational Workload in Molecular Design through Intent-Driven Agentic Workflows
Early-stage molecular design is an iterative process, not just a task of generating molecules. Researchers turn broad goals into design strategies, refine candidates, assess many properties, and gather evidence before synthesis and tests. AI methods can generate molecules, optimize several goals, predict properties, dock compounds, and account for synthesis. Yet these functions are spread across specialized tools. Experts must still coordinate each step, judge interim results, and integrate evidence. The central challenge is thus to turn research intent into adaptive, traceable runs grounded in scientific tools. We cast this challenge as intent-to-evidence molecular design workflow execution and present CAi Copilot, an expert-oriented agent with three linked layers. The Research Interface Layer turns intent into an executable plan. The Agent Reasoning Layer uses interim results to guide each run. The Execution Substrate supplies molecular tools, metrics, reusable utilities, and backend services. Across 45 tasks, CAi achieves the strongest overall performance, with an outcome score of 84.59, exceeding the next-best result by 18.07 points. Additional benchmarks test how CAi coordinates generation, screening, and multi-criteria evaluation, while exposing limits in long-horizon execution. These results show that CAi turns broad molecular-design intent into transparent, traceable workflows that connect interim decisions to candidate-level evidence.
SkillsInjector: Dynamic Skill Context Construction for LLM Agents
LLM agents now draw on growing skill libraries to handle complex tasks. However, injecting more skills does not always improve task completion and can even degrade it. Existing methods still treat skill injection as a static step, selecting skills with fixed criteria, fixing the budget in advance, and leaving descriptions unchanged. We argue that this static treatment can undermine the utility of skills, because which skills are exposed, how many are included, and how they are presented all affect downstream performance. We propose SkillsInjector, a two-stage adaptive method that jointly addresses these decisions. First, a context planner learns execution-grounded skill preferences and admits an adaptive number of skills for each task. A set-aware renderer then tailors how selected descriptions are presented relative to their co-injected neighbors. Across tau2-bench, SkillsBench, and ALFWorld, SkillsInjector achieves the highest score, improving over the strongest baseline by 3.9, 6.1, and 7.3 percentage points, respectively. Ablation studies show that skill selection, adaptive budgeting, and set-aware rendering each contribute to the gain. These results show that skill-augmented agents benefit from optimizing the injected context itself. Code will be released upon publication
Epistemic Traps: Rational Misalignment Driven by Model Misspecification
The rapid deployment of Large Language Models and AI agents across critical societal and technical domains is hindered by persistent behavioral pathologies including sycophancy, hallucination, and strategic deception that resist mitigation via reinforcement learning. Current safety paradigms treat these failures as transient training artifacts, lacking a unified theoretical framework to explain their emergence and stability. Here we show that these misalignments are not errors, but mathematically rationalizable behaviors arising from model misspecification. By adapting Berk-Nash Rationalizability from theoretical economics to artificial intelligence, we derive a rigorous framework that models the agent as optimizing against a flawed subjective world model. We demonstrate that widely observed failures are structural necessities: unsafe behaviors emerge as either a stable misaligned equilibrium or oscillatory cycles depending on reward scheme, while strategic deception persists as a "locked-in" equilibrium or through epistemic indeterminacy robust to objective risks. We validate these theoretical predictions through behavioral experiments on six state-of-the-art model families, generating phase diagrams that precisely map the topological boundaries of safe behavior. Our findings reveal that safety is a discrete phase determined by the agent's epistemic priors rather than a continuous function of reward magnitude. This establishes Subjective Model Engineering, defined as the design of an agent's internal belief structure, as a necessary condition for robust alignment, marking a paradigm shift from manipulating environmental rewards to shaping the agent's interpretation of reality.