Large Language Model-Guided Optimization

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Overview

This field studies how language models can use learned patterns and natural-language understanding to help search for better algorithms, programs, designs, prompts, and agent workflows. Common approaches combine model-generated proposals with evolutionary search, Bayesian optimization, reinforcement learning, or classical solvers, then use execution, simulator, or benchmark feedback to select and repair candidates. Applications range from combinatorial and scientific optimization to GPU kernels, compiler code, engineering design, and tuning language-model systems. A central open tension is that language models can suggest useful structures but may be unreliable, costly, or prone to overfitting, so robust evaluation, constraint checks, and comparisons with numerical methods remain essential.

Latest papers

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613 papers101 papers in the last four weeks, up 60% on the four weeks before. 0.6% of all new papers.

Apr 20, 2026

Co-evolving Agent Architectures and Interpretable Reasoning for Automated Optimization

Automating operations research (OR) with large language models (LLMs) remains limited by hand-crafted reasoning--execution workflows. Complex OR tasks require adaptive coordination among problem interpretation, mathematical formulation, solver selection, code generation, and iterative debugging. To address this limitation, we propose EvoOR-Agent, a co-evolutionary framework for automated optimization. The framework represents agent workflows as activity-on-edge (AOE)-style networks, making workflow topology, execution dependencies, and alternative reasoning paths explicit. On this representation, the framework maintains an architecture graph and evolves a population of reasoning individuals through graph-mediated path-conditioned recombination, multi-granularity semantic mutation, and elitist population update. A knowledge-base-assisted experience-acquisition module further injects reusable OR practices into initialization and semantic variation. Empirical results on heterogeneous OR benchmarks show that the proposed framework consistently improves over zero-shot LLMs, fixed-pipeline OR agents, and representative evolutionary agent frameworks. Case studies and ablation analyses further indicate that explicit architecture evolution and graph-supported reasoning-trajectory search contribute to both performance improvement and structural interpretability. These results suggest that treating agent architectures and reasoning trajectories as evolvable objects provides an effective route toward adaptive and interpretable automated optimization.

Jiahao Huang, Peilan Xu, Xiaoya Nan +1

School of Artificial Intelligence, Nanjing University of Information Science and Technology, Nanjing 210044, China · Guangdong Provincial Key Laboratory of Novel Security Intelligence Technologies, Institute of Cyberspace Security, School of Computer Science and Technology, Harbin Institute of Technology, Shenzhen 518055, Guangdong, China

Evolutionary OptimizationLarge Language Model-Guided OptimizationLLM Agent OrchestrationLLM Agents
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Apr 19, 2026

Compiling Deterministic Structure into SLM Harnesses

Enterprise SLM deployment faces epistemic asymmetry: small models cannot self-correct reasoning errors, while frontier LLMs incur prohibitive costs and data sovereignty risks at scale. We propose Semantic Gradient Descent (SGDe), a teacher-student framework that compiles agentic workflows into discrete execution plans--DAG topologies, system prompts, and deterministic code. The trailing e distinguishes this discrete, compilation-based approach from stochastic gradient descent. Operating in discrete semantic space, a frontier teacher generates natural-language critiques that serve as directional gradients to iteratively refine the SLM's workflow artefacts. We formalise SGDe under PAC learning, establishing sample-complexity bounds that enable convergence with as few as three training examples by leveraging the teacher as a statistical prior. On an adversarially synthesized GSM-Hard test set, compiled workflows achieve 91.3% accuracy at m=5 and 99.3% at m=3--a +26.3% to +34.3% absolute gain over state-of-the-art prompt optimisers. Within harness engineering, SGDe treats deterministic code placement (which subtasks to delegate to Python versus retain as LLM calls) as a trace-driven, per-node optimisation target, generalising static whole-problem offloading in PAL and PoT. The teacher compiles two deterministic structures: capability offloading (delegating subtasks to Python when the SLM is unreliable) and structural consensus (wrapping variance-sensitive steps in fan-out/fan-in subgraphs with deterministic voting).

Zan Kai Chong, Hiroyuki Ohsaki, Bryan Ng

School of Science and Technology Kwansei Gakuin University Japan · School of Engineering & Computer Science Victoria University of Wellington New Zealand

Large Language Model-Guided OptimizationSmall Language Models
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Apr 19, 2026

LLM-Guided Strategy Synthesis for Scalable Equality Saturation

Equality saturation (EqSat) is a powerful optimization paradigm that compactly represents many equivalent programs in an e-graph and delays commitment until extraction selects a lowest-cost program. Making EqSat effective, therefore, requires not only domain-specific rewrite rules but also domain-specific strategies. Today, much of this strategy design is still manual, making it a major obstacle to automating e-graph-based compilers. Recent rule-synthesis frameworks can automatically infer large rewrite vocabularies from semantic specifications, but they also enlarge the rewrite space and further exacerbate e-graph explosion. Although large language models (LLMs) make automated strategy synthesis plausible, directly evolving backend code remains ineffective in practice. The search lacks reusable strategy abstractions and actionable feedback, and can easily trigger e-graph explosion or converge to poor designs. We present EggMind, an LLM-guided, end-to-end framework for synthesizing reusable EqSat strategies. At its core, EggMind introduces a domain-specific language, EqSatL, to represent EqSat strategies as explicit and inspectable artifacts. It then proposes an LLM-guided agentic workflow, equipped with novel techniques including proof-derived rewrite motif caching and tractability guidance, to search efficiently for high-quality strategies while keeping synthesis stable under e-graph growth. Evaluation shows that EggMind substantially improves the resource-quality trade-off on vectorization benchmarks, reducing final cost by 45.1% and peak RAM by 69.1% relative to full EqSat. We further show that the same methodology transfers effectively to an XLA-based tensor compiler, and demonstrate its practical potential in a logic-synthesis case study with augmented rewrite spaces.

Chenyun Yin, Youwei Xiao, Yuze Luo +2

Peking University Beijing, China · School of Integrated Circuits Peking University Beijing, China

Compiler OptimizationLarge Language Model-Guided OptimizationProgram Synthesis
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Apr 19, 2026

RosettaSearch: Multi-Objective Inference-Time Search for Protein Sequence Design

We introduce RosettaSearch, an inference-time multi-objective optimization approach for backbone conditioned protein sequence design. We use large language models (LLMs) as a generative optimizer within a search algorithm capable of controlled exploration and exploitation, using rewards computed from RosettaFold3, a structure prediction model, under a strict computational budget. In a large-scale evaluation, we apply RosettaSearch to 400 suboptimal sequences generated by LigandMPNN (a state-of-the-art model trained for protein sequence design), recovering high-fidelity designs that LigandMPNN's single-pass decoding fails to produce. RosettaSearch's designs show improvements in structural fidelity metrics ranging between 18% to 68%, translating to a 2.5x improvement in design success rate. We observe that these gains in success rate are robust when RosettaSearch-designed sequences are evaluated with an independent structure prediction oracle (Chai-1) and generalize across two distinct LLM families (o4-mini and Gemini-3), with performance scaling consistently with reasoning capability. We further demonstrate that RosettaSearch improves the sequence fidelity of ProteinMPNN designs for de novo backbones from the Dayhoff atlas, showing that the approach generalizes beyond native protein structures to computationally generated backbones. We also demonstrate a multi-modal extension of RosettaSearch with vision-language models, where images of predicted protein structures are used as feedback to incorporate structural context to guide protein sequence generation. To our knowledge, this is the first large-scale demonstration that LLMs can serve as effective generative optimizers for backbone-conditioned protein sequence design, yielding systematic gains without any model retraining.

Meghana Kshirsagar, Allen Nie, Ching-An Cheng +5

AI for Good, Microsoft Redmond · Google DeepMind · Google Research +3

Inference-Time SearchLarge Language Model-Guided OptimizationMolecular GenerationProtein DesignMulti-Objective Optimization
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Apr 17, 2026

AdaExplore: Failure-Driven Adaptation and Diversity-Preserving Search for Efficient Kernel Generation

Recent large language model (LLM) agents have shown promise in using execution feedback for test-time adaptation. However, robust self-improvement remains far from solved: most approaches still treat each problem instance independently, without accumulating reusable knowledge. This limitation is particularly pronounced in domain-specific languages such as Triton, which are underrepresented in LLM pretraining data. Their strict constraints and non-linear optimization landscape further make naive generation and local refinement unreliable. We propose AdaExplore, an agent framework that enables self-improvement via accumulated execution feedback for performance-critical kernel code generation through two complementary stages: failure-driven adaptation and diversity-preserving search, jointly improving correctness and optimization performance without additional fine-tuning or external knowledge. In the adaptation stage, the agent synthesizes tasks and converts recurring failures into a reusable memory of validity rules, helping subsequent generations remain within the feasible set. In the search stage, the agent organizes candidate kernels as a tree and alternates between small local refinements and larger structural regeneration, allowing it to explore the optimization landscape beyond local optima. Experiments on kernel runtime optimization benchmarks validate these gains: AdaExplore achieves 3.12x and 1.72x speedups on KernelBench Level-2 and Level-3, respectively, within 100 steps, and continues to improve with additional computation.

Weihua Du, Jingming Zhuo, Yixin Dong +9

1Carnegie Mellon University · University of Washington · 3Arm Ltd.

Test-Time AdaptationGPU Kernel OptimizationLarge Language Model-Guided OptimizationGPU Kernel GenerationSelf-Improving AgentsMemory-Augmented Language Model Agents
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Apr 17, 2026

LLM as a Tool, Not an Agent: Code-Mined Tree Transformations for Neural Architecture Search

Neural Architecture Search (NAS) aims to automatically discover high-performing deep neural network (DNN) architectures. However, conventional algorithm-driven NAS relies on carefully hand-crafted search spaces to ensure executability, which restricts open-ended exploration. Recent coding-based agentic approaches using large language models (LLMs) reduce manual design, but current LLMs struggle to reliably generate complex, valid architectures, and their proposals are often biased toward a narrow set of patterns observed in their training data. To bridge reliable algorithmic search with powerful LLM assistance, we propose LLMasTool, a hierarchical tree-based NAS framework for stable and open-ended model evolution. Our method automatically extracts reusable modules from arbitrary source code and represents full architectures as hierarchical trees, enabling evolution through reliable tree transformations rather than code generation. At each evolution step, coarse-level planning is governed by a diversity-guided algorithm that leverages Bayesian modeling to improve exploration efficiency, while the LLM resolves the remaining degrees of freedom to ensure a meaningful evolutionary trajectory and an executable generated architecture. With this formulation, instead of fully agentic LLM approaches, our method explores diverse directions beyond the inherent biases in the LLM. Our method improves over existing NAS methods by 0.69, 1.83, and 2.68 points on CIFAR-10, CIFAR-100, and ImageNet16-120, demonstrating its effectiveness.

Masakazu Yoshimura, Zitang Sun, Yuiko Sakuma +3

Sony Group Corporation, Tokyo, Japan

Large Language Model-Guided NASLarge Language Model-Guided OptimizationNeural Architecture Search
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Apr 17, 2026

Bilevel Optimization of Agent Skills via Monte Carlo Tree Search

Agent skills are structured collections of instructions, tools, and supporting resources that help large language model (LLM) agents perform particular classes of tasks. Empirical evidence shows that the design of skills can materially affect agent task performance, yet systematically optimizing skills remains challenging. Since a skill comprises instructions, tools, and supporting resources in a structured way, optimizing it requires jointly determining both the structure of these components and the content each component contains. This gives rise to a complex decision space with strong interdependence across structure and components. We therefore represent these two coupled decisions as skill structure and component content, and formulate skill optimization as a bilevel optimization problem. We propose a bilevel optimization framework in which an outer loop employs Monte Carlo Tree Search to determine the skill structure, while an inner loop refines the component content within the structure selected by the outer loop. In both loops, we employ LLMs to assist the optimization procedure. We evaluate the proposed framework on an open-source Operations Research Question Answering dataset, and the experimental results suggest that the bilevel optimization framework improves the performance of the agents with the optimized skill.

Chenyi Huang, Haoting Zhang, Jingxu Xu +2

Department of Mathematics National University of Singapore Singapore · Department of Industrial Engineering and Operations Research University of California at Berkeley CA, USA · Department of Decision, Operation and Technology The Chinese University of Hong Kong CHINA

Large Language Model-Guided OptimizationLLM Agent Skill LearningBilevel Optimization
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Apr 17, 2026

HYPERHEURIST: A Simulated Annealing-Based Control Framework for LLM-Driven Code Generation in Optimized Hardware Design

Large Language Models (LLMs) have shown promising progress for generating Register Transfer Level (RTL) hardware designs, largely because they can rapidly propose alternative architectural realizations. However, single-shot LLM generation struggles to consistently produce designs that are both functionally correct and power-efficient. This paper proposes HYPERHEURIST, a simulated annealing-based control framework that treats LLM-generated RTL as intermediate candidates rather than final designs. The suggested system not only focuses on functionality correctness but also on Power-Performance-Area (PPA) optimization. In the first phase, RTL candidates are filtered through compilation, structural checks, and simulation to identify functionally valid designs. PPA optimization is restricted to RTL designs that have already passed compilation and simulation. Evaluated across eight RTL benchmarks, this staged approach yields more stable and repeatable optimization behavior than single-pass LLM-generated RTL.

Shiva Ahir, Prajna Bhat, Alex Doboli

Department of ECE

Large Language Model-Guided OptimizationCode GenerationMulti-Objective OptimizationLLM Code Generation
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Apr 16, 2026

Xe-Forge: Multi-Stage LLM-Powered Kernel Optimization for Intel GPU

Porting deep learning algorithms to new hardware accelerators requires developers to repeatedly apply the same low-level optimizations -- quantization, memory access coalescing, tile size tuning, and architecture-specific workarounds -- to every Triton kernel in their code-base. This manual, repetitive effort is a major bottleneck: each kernel demands the same cycle of trial-and-error profiling against hardware constraints that vary across devices, yet the underlying optimization patterns remain largely consistent. We present Xe-Forge, a multi-stage LLM-powered pipeline that automates this process for Intel GPU. Given a functionally correct Triton kernel, the system applies up to nine optimization stages -- from algorithmic restructuring and operator fusion through block pointer modernization, GPU-specific tuning, and open-ended discovery -- each driven by a Chain-of-Verification-and-Refinement (CoVeR) agent that generates candidates, validates them on real hardware, and iterates on failures. A curated knowledge base encodes Intel GPU constraints (power-of-two warp counts, GRF modes, SLM sizing) that are absent from LLM training data, keeping the model within architecturally valid bounds. We evaluate Xe-Forge on 97 Level-2 KernelBench kernels and Flash Attention on the Intel Arc Pro B70, achieving a 1.17x geometric mean speedup over PyTorch eager with 67% of kernels improving, nine kernels exceeding 5x (up to 82x), and 2--13.3x speedups on Flash Attention across all tested configurations without regression -- demonstrating that structured domain knowledge with hardware-in-the-loop verification can systematically eliminate the repetitive porting effort that currently gates algorithm deployment on new accelerators.

Marcin Spoczynski, Daniel Fleischer, Moshe Berchansky +5

Intel Corporation

GPU Kernel OptimizationGPU AccelerationHigh-Performance ComputingLarge Language Model-Guided Optimization
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Apr 16, 2026

Dr. RTL: Autonomous Agentic RTL Optimization through Tool-Grounded Self-Improvement

Recent advances in large language models (LLMs) have sparked growing interest in automatic RTL optimization for better performance, power, and area (PPA). However, existing methods are still far from realistic RTL optimization. Their evaluation settings are often unrealistic: they are tested on manually degraded, small-scale RTL designs and rely on weak open-source tools. Their optimization methods are also limited, relying on coarse design-level feedback and simple pre-defined rewriting rules. To address these limitations, we present Dr. RTL, an agentic framework for RTL timing optimization in a realistic evaluation environment, with continual self-improvement through reusable optimization skills. We establish a realistic evaluation setting with more challenging RTL designs and an industrial EDA workflow. Within this setting, Dr. RTL performs closed-loop optimization through a multi-agent framework for critical-path analysis, parallel RTL rewriting, and tool-based evaluation. We further introduce group-relative skill learning, which compares parallel RTL rewrites and distills the optimization experience into an interpretable skill library. Currently, this library contains 47 pattern--strategy entries for cross-design reuse to improve PPA and accelerate convergence, and it can continue evolving over time. Evaluated on 20 real-world RTL designs, Dr. RTL achieves average WNS/TNS improvements of 21%/17% with a 6% area reduction over the industry-leading commercial synthesis tool.

Wenji Fang, Yao Lu, Shang Liu +5

Hong Kong University of Science and Technology (HKUST)

Large Language Model-Guided OptimizationElectronic Design AutomationLLM Agent Skill Learning
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Apr 16, 2026

Prompt Optimization Is a Coin Flip: Diagnosing When It Helps in Compound AI Systems

Prompt optimization in compound AI systems is statistically indistinguishable from a coin flip: across 72 optimization runs on Claude Haiku 4.5 (6 methods ×\times 4 tasks ×\times 3 repeats), 49% score below zero-shot; on Amazon Nova Lite, the failure rate is even higher. Yet on one task, all six methods improve over zero-shot by up to +6.8+6.8 points. What distinguishes success from failure? We investigate with 18,000 grid evaluations and 144 optimization runs, testing two assumptions behind end-to-end optimization tools like TextGrad and DSPy, in the order they must be answered: (A) agent prompts interact, requiring joint rather than independent optimization, and (B) individual prompts are worth optimizing at all. Interaction effects are never significant (p>0.52p > 0.52, all F<1.0F < 1.0), and optimization helps only when the task has exploitable output structure: a format the model can produce but does not default to. We further give a mechanistic account: instruction-tuning compresses input phrasing into a narrow output distribution, eliminating the very phrasing-sensitivity that joint optimization assumes. We provide a two-stage diagnostic: an $80 ANOVA pre-test for agent coupling, and a 10-minute headroom test that predicts whether optimization is worthwhile, turning a coin flip into an informed decision.

Xing Zhang, Guanghui Wang, Yanwei Cui +4

AWS Generative AI Innovation Center · HSBC Holdings Plc., HSBC Technology Center, China.

Prompt SensitivityLarge Language Model-Guided OptimizationAutomatic Prompt Optimization
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Apr 15, 2026

TOPCELL: Topology Optimization of Standard Cell via LLMs

Transistor topology optimization is a critical step in standard cell design, directly dictating diffusion sharing efficiency and downstream routability. However, identifying optimal topologies remains a persistent bottleneck, as conventional exhaustive search methods become computationally intractable with increasing circuit complexity in advanced nodes. This paper introduces TOPCELL, a novel and scalable framework that reformulates high-dimensional topology exploration as a generative task using Large Language Models (LLMs). We employ Group Relative Policy Optimization (GRPO) to fine-tune the model, aligning its topology optimization strategy with logical (circuit) and spatial (layout) constraints. Experimental results within an industrial flow targeting an advanced 2nm technology node demonstrate that TOPCELL significantly outperforms foundation models in discovering routable, physically-aware topologies. When integrated into a state-of-the-art (SOTA) automation flow for a 7nm library generation task, TOPCELL exhibits robust zero-shot generalization and matches the layout quality of exhaustive solvers while achieving an 85.91x speedup.

Zhan Song, Yu-Tung Liu, Chen Chen +6

University of Maryland College Park, USA · NVIDIA Santa Clara, CA, USA · NVIDIA Austin, TX, USA

Topology OptimizationElectronic Design AutomationLarge Language Model-Guided Optimization
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Apr 14, 2026

Text2Model: Modeling Copilots for Text-to-Model Translation

There is growing interest in leveraging large language models (LLMs) for text-to-model translation and optimization tasks. This paper aims to advance this line of research by introducing Text2Model and Text2Zinc. Text2Model is a suite of copilots based on several LLM strategies with varying complexity, along with an online leaderboard. Text2Zinc is a cross-domain dataset for capturing optimization and satisfaction problems specified in natural language, along with an interactive editor with built-in AI assistant. While there is an emerging literature on using LLMs for translating combinatorial problems into formal models, our work is the first attempt to integrate both satisfaction and optimization problems within a unified architecture and dataset. Moreover, our approach is solver-agnostic unlike existing work that focuses on translation to a solver-specific model. To achieve this, we leverage MiniZinc's solver-and-paradigm-agnostic modeling capabilities to formulate combinatorial problems. We conduct comprehensive experiments to compare execution and solution accuracy across several single- and multi-call strategies, including; zero-shot prompting, chain-of-thought reasoning, intermediate representations via knowledge-graphs, grammar-based syntax encoding, and agentic approaches that decompose the model into sequential sub-tasks. Our copilot strategies are competitive, and in parts improve, recent research in this domain. Our findings indicate that while LLMs are promising they are not yet a push-button technology for combinatorial modeling. We contribute Text2Model copilots and leaderboard, and Text2Zinc and interactive editor to open-source to support closing this performance gap.

Serdar Kadioglu, Karthik Uppuluri, Akash Singirikonda

AI Center of Excellence, Fidelity Investments · Department of Computer Science, Brown University

Natural Language to Optimization ModelingLarge Language Model-Guided OptimizationConstraint Programming
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Apr 14, 2026

BEAM: Bi-level Memory-adaptive Algorithmic Evolution for LLM-Powered Heuristic Design

Large Language Model-based Hyper Heuristic (LHH) has recently emerged as an efficient way for automatic heuristic design. However, most existing LHHs just perform well in optimizing a single function within a pre-defined solver. Their single-layer evolution makes them not effective enough to write a competent complete solver. While some variants incorporate hyperparameter tuning or attempt to generate complex code through iterative local modifications, they still lack a high-level algorithmic modeling, leading to limited exploration efficiency. To address this, we reformulate heuristic design as a Bi-level Optimization problem and propose BEAM (Bi-level Memory-adaptive Algorithmic Evolution). BEAM's exterior layer evolves high-level algorithmic structures with function placeholders through genetic algorithm (GA), while the interior layer realizes these placeholders via Monte Carlo Tree Search (MCTS). We further introduce an Adaptive Memory module to facilitate complex code generation. To support the evaluation for complex code generation, we point out the limitations of starting LHHs from scratch or from code templates and introduce a Knowledge Augmentation (KA) Pipeline. Experimental results on several optimization problems demonstrate that BEAM significantly outperforms existing LHHs, notably reducing the optimality gap by 37.84% on aggregate in CVRP hybrid algorithm design. BEAM also designs a heuristic that outperforms SOTA Maximum Independent Set (MIS) solver KaMIS.

Chuyang Xiang, Yichen Wei, Jiale Ma +2

Automated Heuristic DesignLarge Language Model-Guided OptimizationBilevel Optimization
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Apr 14, 2026

LLM-Guided Prompt Evolution for Password Guessing

Passwords still remain a dominant authentication method, yet their security is routinely subverted by predictable user choices and large-scale credential leaks. Automated password guessing is a key tool for stress-testing password policies and modeling attacker behavior. This paper applies LLM-driven evolutionary computation to automatically optimize prompts for the LLM password guessing framework. Using OpenEvolve, an open-source system combining MAP-Elites quality-diversity search with an island population model we evolve prompts that maximize cracking rate on a RockYou-derived test set. We evaluate three configurations: a local setup with Qwen3 8B, a single compact cloud model Gemini-2.5 Flash, and a two-model ensemble of frontier LLMs. The approach raises the cracking rates from 2.02% to 8.48%. Character distribution analysis further confirms how evolved prompts produce statistically more realistic passwords. Automated prompt evolution is a low-barrier yet effective way to strengthen LLM-based password auditing and underlining how attack pipelines show tendency via automated improvements.

Vladimir A. Mazin, Mikhail A. Zorin, Dmitrii S. Korzh +3

AXXX · MTUCI · Applied AI Center

Automatic Prompt OptimizationLLMs for CybersecurityLarge Language Model-Guided Optimization
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Apr 14, 2026

Agent-GWO: Collaborative Agents for Dynamic Prompt Optimization in Large Language Models

Large Language Models (LLMs) have demonstrated strong capabilities in complex reasoning tasks, while recent prompting strategies such as Chain-of-Thought (CoT) have further elevated their performance in handling complex logical problems. Despite these advances, high-quality reasoning remains heavily reliant on manual static prompts and is sensitive to decoding configurations and task distributions, leading to performance fluctuations and limited transferability. Existing automatic prompt optimization methods typically adopt single-agent local search, failing to simultaneously optimize prompts and decoding hyperparameters within a unified framework to achieve stable global improvements. To address this limitation, we propose Agent-GWO, a dynamic prompt optimization framework for complex reasoning. Specifically, we unify prompt templates and decoding hyperparameters as inheritable agent configurations. By leveraging the leader-follower mechanism of the Grey Wolf Optimizer (GWO), we automatically select three leader agents (αα, ββ, and δδ) to guide the collaborative updates of the remaining agents, enabling iterative convergence toward robust optimal reasoning configurations that can be seamlessly integrated for inference. Extensive experiments on multiple mathematical and hybrid reasoning benchmarks across diverse LLM backbones show that Agent-GWO consistently improves accuracy and stability over existing prompt optimization methods. The code will be released publicly.

Xudong Wang, Chaoning Zhang, Chenghao Li +10

Kyung Hee University · University of Electronic Science and Technology of China · Nota Inc. +1

Automatic Prompt OptimizationLLM PromptingLarge Language Model-Guided Optimization
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Apr 14, 2026

Scaffold-Conditioned Preference Triplets for Controllable Molecular Optimization with Large Language Models

Molecular property optimization is central to drug discovery, yet many deep learning methods rely on black-box scoring and offer limited control over scaffold preservation, often producing unstable or biologically implausible edits. While large language models (LLMs) are promising molecular generators, optimization remains constrained by the lack of chemistry-grounded preference supervision and principled data curation. We introduce Scaffold-Conditioned Preference Triplets (SCPT), a pipeline that constructs similarity-constrained triplets ⟨scaffold,better,worse⟩\langle\text{scaffold}, \text{better}, \text{worse}\rangle via scaffold alignment and chemistry-driven filters for validity, synthesizability, and meaningful property gains. Using these preferences, we align a pretrained molecular LLM as a conditional editor, enabling property-improving edits that retain the scaffold. Across single- and multi-objective benchmarks, SCPT improves optimization success and property gains while maintaining higher scaffold similarity than competitive baselines. Compared with representative non-LLM molecular optimization methods, SCPT-trained LLMs are better suited to scaffold-constrained and multi-objective optimization. In addition, models trained on single-property and two-property supervision generalize effectively to three-property tasks, indicating promising extrapolative generalization under limited higher-order supervision. SCPT also provides controllable data-construction knobs that yield a predictable similarity-gain frontier, enabling systematic adaptation to diverse optimization regimes.

Yi Xiong, Liang Xiong, Xiaohong Ji +4

National Key Laboratory of Parallel and Distributed Processing College of Computer Science and Technology National University of DefenseTechnology · DP Technology

Molecular OptimizationLarge Language Model-Guided OptimizationMulti-Objective OptimizationPreference Learning
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Apr 14, 2026

Frontier-Eng: Benchmarking Self-Evolving Agents on Real-World Engineering Tasks with Generative Optimization

Current LLM agent benchmarks, which predominantly focus on binary pass/fail tasks such as code generation or search-based question answering, often neglect the value of real-world engineering that is often captured through the iterative optimization of feasible designs. To this end, we introduce Frontier-Eng, a human-verified benchmark for generative optimization -- an iterative propose-execute-evaluate loop in which an agent generates candidate artifacts, receives executable verifier feedback, and revises them under a fixed interaction budget -- spanning 4747 tasks across five broad engineering categories. Unlike previous suites, Frontier-Eng tasks are grounded in industrial-grade simulators and verifiers that provide continuous reward signals and enforce hard feasibility constraints under constrained budgets. We evaluate eight frontier language models using representative search frameworks, finding that while GPT 5.4 achieves the most robust performance, the benchmark remains challenging for all models. Our analysis suggests a dual power-law decay in improvement frequency (∼\sim 1/iteration) and magnitude (∼\sim 1/improvement count). We further show that although width improves parallelism and diversity, depth remains crucial for hard-won improvements under a fixed budget. Frontier-Eng establishes a new standard for assessing the capacity of AI agents to integrate domain knowledge with executable feedback to solve complex, open-ended engineering problems.

Yizhe Chi, Deyao Hong, Dapeng Jiang +18

Navers Lab, Einsia.AI

AI Agent EvaluationAI Agent BenchmarksLarge Language Model-Guided Optimization
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Apr 13, 2026

Record-Remix-Replay: Hierarchical GPU Kernel Optimization using Evolutionary Search

As high-performance computing and AI workloads become increasingly dependent on GPUs, maintaining high performance across rapidly evolving hardware generations has become a major challenge. Developers often spend months tuning scientific applications to fully exploit new architectures, navigating a complex optimization space that spans algorithm design, source implementation, compiler flags and pass sequences, and kernel launch parameters. Existing approaches can effectively search parts of this space in isolation, such as launch configurations or compiler settings, but optimizing across the full space still requires substantial human expertise and iterative manual effort. In this paper, we present Record-Remix-Replay (R^3), a hierarchical optimization framework that combines LLM-driven evolutionary search, Bayesian optimization, and record-replay compilation techniques to efficiently explore GPU kernel optimizations from source-level implementation choices down to compiler pass ordering and runtime configuration. By making candidate evaluation fast and scalable, our approach enables practical end-to-end search over optimization dimensions that are typically treated separately. We show that Record-Remix-Replay can optimize full scientific applications better than traditional approaches over kernel parameters and compiler flags, while also being nearly an order of magnitude faster than modern evolutionary search approaches.

Daniel Nichols, Konstantinos Parasyris, Caetano Melone +3

Lawrence Livermore National Laboratory, Livermore, USA

GPU Kernel OptimizationEvolutionary OptimizationLarge Language Model-Guided Optimization
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Apr 12, 2026

TurboEvolve: Towards Fast and Robust LLM-Driven Program Evolution

LLM-driven program evolution can discover high-quality programs, but high API cost and run-to-run variance hinder reliable progress. We propose TurboEvolve, a multi-island evolutionary framework that improves sample efficiency and stability under matched API-cost budgets. Inspired by multiple-offspring strategies in evolutionary algorithms, TurboEvolve introduces Verbalized Sampling, which elicits K diverse candidates in one LLM call while using self-assigned probabilities only as generation signals, together with an online scheduler that adapts K to expand exploration under stagnation and reduce redundant generation during steady progress. To exploit existing solution pools, TurboEvolve further introduces island-aware initialization, which clusters seed programs into mode-specific subpopulations and applies controlled cross-cluster mixing with elitist preservation to balance diversity, sharing, and refinement. We also curate a reusable cross-task solution-pool dataset to support warm-start initialization studies and matched-resource comparisons. Across mathematical discovery and GPU-kernel optimization tasks, TurboEvolve achieves stronger cost-quality trade-offs and more stable performance than controlled baselines, while reaching competitive reported scores.

Yang Yang, Zining Zhong, Jindong Li +5

Artificial Intelligence Thrust, Hong Kong University of Science and Technology (Guangzhou), Guangzhou, China.

Large Language Model-Guided OptimizationEvolutionary OptimizationLLMs for Evolutionary Optimization
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Apr 11, 2026

WaterAdmin: Orchestrating Community Water Distribution Optimization via AI Agents

We study the operation of community water systems, where pumps and valves must be scheduled to reliably meet water demands while minimizing energy consumption. While existing optimization-based methods are effective under well-modeled environments, real-world community scenarios exhibit highly dynamic contexts-such as human activities, weather variations, etc-that significantly affect water demand patterns and operational targets across different zones. Traditional optimization approaches struggle to aggregate and adapt to such heterogeneous and rapidly evolving contextual information in real time. While Large Language Model (LLM) agents offer strong capabilities for understanding heterogeneous community context, they are not suitable for directly producing reliable real-time control actions. To address these challenges, we propose a bi-level AI-agent-based framework, WaterAdmin, which integrates LLM-based community context abstraction at the upper level with optimization-based operational control at the lower level. This design leverages the complementary strengths of both paradigms to enable adaptive and reliable operation. We implement WaterAdmin on the hydraulic simulation platform EPANET and demonstrate superior performance in maintaining pressure reliability and reducing energy consumption under highly dynamic community contexts.

Jiaqi Wen, Pingbo Tang, Shaolei Ren +1

University of California, Riverside

Large Language Model-Guided OptimizationLLM Agent Orchestration
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Apr 10, 2026

Structured Progressive Knowledge Activation for LLM-Driven Neural Architecture Search

This paper focuses on a key challenge in Neural Architecture Search (NAS): integrating established architectural knowledge while exploring new designs under expensive evaluations. Large language models (LLMs) are a promising assistant for NAS because they can translate rich architectural and coding priors into executable code edits. However, in practice, seemingly local revisions often propagate into non-local behavioral and performance shifts because a single edit can inadvertently couple multiple interacting functional factors, a phenomenon we refer to as functional entanglement. To make LLM knowledge usable under such entanglement, we propose Structured Progressive Knowledge Activation (SPARK), which activates relevant priors by explicitly selecting the functional factor to modify and conditioning the edit on that factor. This factor-conditioned editing reduces entangled side effects and yields more targeted, reliable architecture modifications. On CLRS-DFS, SPARK achieves a 28.1x sample-efficient architecture evolution speedup and yields a 22.9% relative improvement in OOD accuracy. Our code is available at https://github.com/AIM-ResearchLab/SPARK.

Zhen Liu, Yuhan Liu, Jinjun Wang +3

State Key Laboratory of Human-Machine Hybrid Augmented Intelligence, Institute of Artificial Intelligence and Robotics, Xi’an Jiaotong University. · Zhongguancun Academy, Beijing, China. · MiLM Plus, Xiaomi Inc. +1

Large Language Model-Guided NASLarge Language Model-Guided OptimizationNeural Architecture Search
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Apr 9, 2026

p1p1: Better Prompt Optimization with Fewer Prompts

Prompt optimization improves language models without updating their weights by searching for a better system prompt, but its effectiveness varies widely across tasks. We study what makes a task amenable to prompt optimization. We show that the reward variance across different system prompts can be decomposed into two components: variance among responses, which captures generation stochasticity, and variance among system prompts, which captures differences in system prompt quality. Prompt optimization succeeds when variance among system prompts is sufficiently large, but fails when variance among responses dominates the variance of the system prompts. Surprisingly, we further show that scaling to more user prompts can hurt optimization by reducing variance among system prompts, especially on heterogeneous datasets where different user prompts favor different system prompts. Motivated by this insight, we propose p1p1, a simple user prompt filtering method that selects a small subset of user prompts with high variance across candidate system prompts. This subset of user prompts allows one to distinguish a good system prompt from a bad one, making system optimization easier. Experiments on reasoning benchmarks show that p1p1 substantially improves prompt optimization over training on the full dataset and outperforms strong baselines such as GEPA. Notably, training on only two prompts from AIME 24 yields a system prompt that generalizes well to other reasoning benchmarks.

Zhaolin Gao, Yu, Wang +4

Sid · Cornell University · Microsoft +2

Automatic Prompt OptimizationLarge Language Model-Guided Optimization
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Apr 9, 2026

Adaptive Simulation Experiment for LLM Policy Optimization

Large language models (LLMs) have significant potential to improve operational efficiency in operations management. Deploying these models requires specifying a policy that governs response quality, shapes user experience, and influences operational value. In this research, we treat LLMs as stochastic simulators and propose a pairwise comparison-based adaptive simulation experiment framework for identifying the optimal policy from a finite set of candidates. We consider two policy spaces: an unstructured space with no parametric assumption, and a structured space in which the data are generated from a preference model. For both settings, we characterize the fundamental data requirements for identifying the optimal policy with high probability. In the unstructured case, we derive a closed-form expression for the optimal sampling proportions, together with a clear operational interpretation. In the structured case, we formulate a regularized convex program to compute the optimal proportions. We then develop an adaptive experimental procedure, termed LLM-PO, for both policy spaces, and prove that it identifies the optimal policy with the desired statistical guarantee while asymptotically attaining the fundamental data requirements. Numerical experiments demonstrate that LLM-PO consistently outperforms benchmark methods and improves LLM performance.

Mingjie Hu, Siyang Gao, Jian-qiang Hu +1

School of Management, Fudan University · H. Milton Stewart School of Industrial and Systems Engineering, Georgia Institute of Technology · Department of Systems Engineering, City University of Hong Kong

Active Experimental DesignPolicy OptimizationBest-Arm IdentificationLarge Language Model-Guided OptimizationPairwise Comparison
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Apr 9, 2026

Large Language Models as Optimizers: A Survey of Direct vs. Tool-Augmented Approaches and Their Performance Frontiers

Large Language Models (LLMs) are increasingly involved in complex mathematical optimization, even if the pragmatic user who triggers them is unaware of it. After all, many real-world problems reduce to the search for better or the best solutions. The field of LLM-as-optimizer has three paradigms: direct optimization, tool-augmented optimization, and tool-creating optimization. Direct optimization uses iterative prompting and heuristic generation to navigate solution spaces. Tool-augmented optimization translates natural language problems into formal specifications and orchestrates external solvers. Tool-creating optimization goes further, using LLMs to discover reusable algorithms or heuristics that can be deployed at zero marginal LLM cost. We describe current performance frontiers based on the benchmarks from the literature. We identify the critical reasoning gap in current architectures and argue for trade-offs between the future potential of direct optimization and the auditability of tool-augmented optimization. Even future, more powerful models might opt for tool-making to improve operational efficiency for repetitive families of problems.

Roko Peran, Luka Hobor, Mihael Kovac +1

Student at University of Zagreb Faculty of Electrical Engineering and Computing, Zagreb, Croatia · University of Zagreb Faculty of Electrical Engineering and Computing, Zagreb, Croatia

Large Language Model-Guided OptimizationNatural Language to Optimization ModelingAutomated Algorithm Discovery
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Apr 9, 2026

PyVRP+^+: LLM-Driven Metacognitive Heuristic Evolution for Hybrid Genetic Search in Vehicle Routing Problems

Designing high-performing metaheuristics for NP-hard combinatorial optimization problems, such as the Vehicle Routing Problem (VRP), remains a significant challenge, often requiring extensive domain expertise and manual tuning. Recent advances have demonstrated the potential of large language models (LLMs) to automate this process through evolutionary search. However, existing methods are largely reactive, relying on immediate performance feedback to guide what are essentially black-box code mutations. Our work departs from this paradigm by introducing Metacognitive Evolutionary Programming (MEP), a framework that elevates the LLM to a strategic discovery agent. Instead of merely reacting to performance scores, MEP compels the LLM to engage in a structured Reason-Act-Reflect cycle, forcing it to explicitly diagnose failures, formulate design hypotheses, and implement solutions grounded in pre-supplied domain knowledge. By applying MEP to evolve core components of the state-of-the-art Hybrid Genetic Search (HGS) algorithm, we discover novel heuristics that significantly outperform the original baseline. By steering the LLM to reason strategically about the exploration-exploitation trade-off, our approach discovers more effective and efficient heuristics applicable across a wide spectrum of VRP variants. Our results show that MEP discovers heuristics that yield significant performance gains over the original HGS baseline, improving solution quality by up to 2.70% and reducing runtime by over 45% on challenging VRP variants.

Manuj Malik, Jianan Zhou, Shashank Reddy Chirra +1

Singapore Management University Singapore, Singapore · Nanyang Technological University Singapore, Singapore · University of Oxford Oxford, England

Automated Heuristic DesignLarge Language Model-Guided OptimizationVehicle RoutingEvolutionary OptimizationGenetic Algorithms
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Apr 9, 2026

LLM-Guided Dynamic Action Spaces for Synthesizable Molecular Optimization

Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic pathways. Existing synthesis-aware methods typically rely on exploring a large space of candidate transformations defined by reaction templates and purchasable building blocks. This search becomes even more challenging when property improvement requires multiple reaction steps, as the space expands further along the pathway. To address this challenge, we introduce MolReAct, which reformulates molecular optimization as search over compact reaction spaces proposed by a tool-augmented large language model (LLM). At each step, the LLM combines its prior chemical knowledge with cheminformatics tools to identify a molecule-specific set of compatible reactions, preserving synthesizability while making multi-step optimization feasible. Given this compact action space, we further leverage Group Relative Policy Optimization (GRPO) with the terminal oracle reward to improve long-term decision-making over multiple reaction steps. Across diverse molecular optimization tasks, MolReAct achieves the highest Top-10 score on 11 of 14 tasks and the best sample efficiency on 12 of 14 tasks, outperforming existing baselines under limited oracle budgets. Beyond these gains, MolReAct also provides each optimized molecule with a template-grounded synthetic pathway.

Tao Li, Kaiyuan Hou, Tuan Vinh +4

Department of Computer Science, Emory University · School of Computer Science, Carnegie Mellon University · MRC Brain Network Dynamics Unit, University of Oxford +3

Molecular OptimizationLarge Language Model-Guided Optimization
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Apr 8, 2026

TurboAgent: An LLM-Driven Autonomous Multi-Agent Framework for Turbomachinery Aerodynamic Design

The aerodynamic design of turbomachinery is a complex and tightly coupled multi-stage process involving geometry generation, performance prediction, optimization, and high-fidelity physical validation. Existing intelligent design approaches typically focus on individual stages or rely on loosely coupled pipelines, making fully autonomous end-to-end design challenging. To address this issue, this study proposes TurboAgent, a large language model (LLM)-driven autonomous multi-agent framework for turbomachinery aerodynamic design and optimization. The LLM serves as the core for task planning and coordination, while specialized agents handle generative design, rapid performance prediction, multi-objective optimization, and physics-based validation. The framework transforms traditional trial-and-error design into a data-driven collaborative workflow, with high-fidelity simulations retained for final verification. A transonic single-rotor compressor is used for validation. The results show strong agreement between target performance, generated designs, and CFD simulations. The coefficients of determination for mass flow rate, total pressure ratio, and isentropic efficiency all exceed 0.91, with normalized RMSE values below 8%. The optimization agent further improves isentropic efficiency by 1.61% and total pressure ratio by 3.02%. The complete workflow can be executed within approximately 30 minutes under parallel computing. These results demonstrate that TurboAgent enables an autonomous closed-loop design process from natural language requirements to final design generation, providing an efficient and scalable paradigm for turbomachinery aerodynamic design.

Juan Du, Yueteng Wu, Pan Zhao +4

Digital Twin Research Center, Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing 100190, China · National Key Laboratory of Science and Technology on Advanced Light-duty Gas-Turbine, Chinese Academy of Sciences, Beijing 100190, China · University of Chinese Academy of Sciences, Beijing 100190, China +1

Large Language Model-Guided OptimizationMulti-Agent LLM Systems
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Apr 8, 2026

Adaptive Prompt Structure Factorization: A Framework for Self-Discovering and Optimizing Compositional Prompt Programs

Automated prompt optimization is crucial for eliciting reliable reasoning from large language models (LLMs), yet most API-only prompt optimizers iteratively edit monolithic prompts, coupling components and obscuring credit assignment, limiting controllability, and wasting tokens. We propose Adaptive Prompt Structure Factorization (aPSF), an API-only framework (prompt-in/text-out; no access to model internals) that uses an Architect model to discover task-specific prompt structures as semantic factors. aPSF then performs interventional, single-factor updates: interventional factor-level scoring estimates each factor's marginal contribution via validation-performance changes, and error-guided factor selection routes updates to the current dominant failure source for more sample-efficient optimization. Across multiple advanced reasoning benchmarks, aPSF outperforms strong baselines including principle-aware optimizers, improving accuracy by up to +2.16 percentage points on average, and reduces optimization cost by 45--87% tokens on MultiArith while reaching peak validation in 1 step.

Haoyue Liu, Zhichao Wang, Yongxin Guo +2

The Chinese University of Hong Kong, Shenzhen · Taobao and Tmall Group

LLM Input OptimizationLLM PromptingAutomatic Prompt OptimizationLarge Language Model-Guided Optimization
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Apr 8, 2026

AI-Driven Research for Databases

As the complexity of modern workloads and hardware increasingly outpaces human research and engineering capacity, existing methods for database performance optimization struggle to keep pace. To address this gap, a new class of techniques, termed AI-Driven Research for Systems (ADRS), uses large language models to automate solution discovery. This approach shifts optimization from manual system design to automated code generation. The key obstacle, however, in applying ADRS is the evaluation pipeline. Since these frameworks rapidly generate hundreds of candidates without human supervision, they depend on fast and accurate feedback from evaluators to converge on effective solutions. Building such evaluators is especially difficult for complex database systems. To enable the practical application of ADRS in this domain, we propose automating the design of evaluators by co-evolving them with the solutions. We demonstrate the effectiveness of this approach through three case studies optimizing buffer management, query rewriting, and index selection. Our automated evaluators enable the discovery of novel algorithms that outperform state-of-the-art baselines (e.g., a deterministic query rewrite policy that achieves up to 6.8x lower latency), demonstrating that addressing the evaluation bottleneck unlocks the potential of ADRS to generate highly optimized, deployable code for next-generation data systems.

Audrey Cheng, Harald Ng, Aaron Kabcenell +5

UC Berkeley · KTH Royal Institute of Technology · Meta +3

Automated Algorithm DiscoveryLarge Language Model-Guided OptimizationAutomated EvaluationRelational Databases
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