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Agentic Algorithm Design: LLMs that Propose, Formalise, and Prove Runtime Bounds for Evolutionary Algorithms in Lean

Per Kristian Lehre

Abstract

LLMs now prove hard theorems in Lean. Can they also design algorithms and prove their correctness and efficiency? LLM-guided design of optimisation heuristics (such as AlphaEvolve) is purely empirical. Automated theorem provers with LLMs prove given statements. So far, there has been little evidence that LLMs can do both: design an algorithm and guarantee its efficiency by a mathematical proof. We present a staged pipeline modelled after research methodology in design and analysis of evolutionary algorithms. The agent proposes black-box optimisation algorithms, and Lean guards filter out flawed designs. The agent then defines a potential function and proves drift bounds that guarantee an expected runtime improvement over the baseline algorithm. At no point in the pipeline are the algorithms compared empirically. The agent generates a black-box optimisation algorithm with expected runtime $O(n^2)$ on a CycleUncover problem, where the classical (1+1) EA needs runtime $e^{Ω(n)}$. The pipeline also designs and analyses a black-box optimisation algorithm for integer-valued submodular minimisation with expected runtime $O(n^{2+2c})$, and it matches the optimal order $O(n^2)$ on LeadingOnes. Across 8 problem classes, 12 of 15 runs with frontier models complete the pipeline with a machine-checked expected-runtime bound. An ablation study shows that removing the staging and asking the agent to zero-shot an algorithmic design with a runtime guarantee leads to a copy of the seeded baseline algorithm (random search) or to incomplete proofs. Our study suggests that machine-checked specifications in Lean can replace empirical evaluation in open-ended algorithm discovery. To the best of our knowledge, this is the first example of an automated pipeline that designs efficient black-box optimisation algorithms with machine-checked runtime bounds in Lean.

Authors’ note

A github repository with source code will be published later

Filed underevaluationruntimeagentsllm

We introduce Heads of Security (HoS), a prompt injection defense that enforces instruction-data separation via a small set of learned per-head attention gates. HoS learns how each head should redistribute attention between trusted and untrusted tokens, enabling models to reason over untrusted content without following injected instructions. We evaluate HoS on Llama-3.3-70B-Instruct and GPT-OSS-20B. We compare it against SecAlign++, a state-of-the-art finetuning-based defense, and ASIDE, a defense that, like ours, builds instruction-data separation into the model architecture. We show that HoS offers greater robustness to adaptive attacks, better performance on standard utility benchmarks, and matches top performance on standard agentic prompt injection benchmarks. More specifically, the black-box RL-Hammer attack reaches 97% ASR against GPT-OSS-20B and 85% against SecAlign, but only 10% against HoS. Claudini, a state-of-the-art white-box attack, strengthened against HoS through autoresearch, requires 3 times more FLOPs to reach the same ASR on HoS as it does on GPT-OSS-20B or SecAlign. HoS preserves base-model utility across standard multiple-choice benchmarks and prompting setups, whereas SecAlign and ASIDE degrade in few-shot settings. On agentic benchmarks with static attacks, HoS and SecAlign perform similarly and substantially improve the security-utility trade-off over the base model. ASIDE struggles with tool use, achieving only 10% utility. These results show that prompt injection robustness can be achieved and improved through targeted attention interventions.

Igor Shilov, Xiaoxue Yang +7

Large Language Models (LLMs) are increasingly used in multi-turn agentic workloads that require sustained interaction with complex environments. Existing reflective prompt optimizers such as GEPA learn from failed rollouts, but agentic failures can also come from prompt weaknesses, harness limitations, stochastic execution, or noisy judges. We argue that such failures may not provide useful learning signal, and may even be harmful; and thus it is essential to curate which tasks are provided to the prompt optimizer for better performance. We introduce GEPA-Curator, a framework that augments the prompt optimizer to select which agent experiences should shape prompt optimization. In particular, GEPA-Curator consists of two components: task curation, which filters out tasks that are likely to provide noisy or unreliable learning signals, and prior success retrieval, which selectively retrieves past successful trajectories for a task and provides them as additional context to the prompt optimizer. We evaluate GEPA-Curator on GoBrowse, ALFWorld, AppWorld, and $τ$-bench, using both Gemini 3.1 Pro and Claude Opus 5 as optimizer models. GEPA-Curator matches or exceeds the mean performance of both baselines, with gains of up to 20.7% over GEPA and 21.2% over ACE.

Zack Yu, Nicholas Lee +9

We explore how to build performant large language model (LLM) tool-use agents that complete complex, multi-step tasks. Specifically, we study how data composition in synthetically generated tool-use environments affects the training of such agents. To do so, we propose the SynthAPI pipeline, which explicitly controls the diversity of generated environments along the axes of tools, tasks, and the databases on which the tools operate. By systematically varying SynthAPI's generation controls in 458,752 tasks across 849 trained models of four different sizes, we derive a scaling law that predicts downstream tool-use agent generalization based on the scale and composition of the synthesized environments. These predictable relationships reveal several lessons for scaling tool-use agent data. As data budgets grow, scaling tool and database diversity becomes more effective than increasing the number of tasks, and increasing data complexity yields larger gains. Scaling according to these findings yields agents that outperform models trained on data from prior work in large-scale tool-use agent and synthetic environment generation across four evaluation benchmarks.

Andrew Szot, Samira Abnar +6