Large Language Model-Guided Optimization

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66 papers in the last four weeks, up 214% on the four weeks before. 0.6% of all new papers.

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Latest papers 404

Sep 14, 2026cs.LG

SAGE-Loop: Reliable Closed-Loop LLM-Driven AutoML with Trial-and-Correction and Adaptive Ensembling

Automated machine learning (AutoML) is reshaping data-driven science and industrial practice, and as large language models are introduced into AutoML, pipeline reliability becomes as important as automation efficiency. However, existing AutoML still struggles to realize instant feedback and adaptive optimization during execution, so once a run drifts into a suboptimal or failed state, it lacks a process-level correction mechanism. The fundamental pathology lies in its one-way pipeline: intermediate failures are typically terminated or bypassed, while fixed paradigms often strengthen model generation but leave ensemble decisions static, weakening both execution reliability and the controlled use of structural diversity. This indicates that LLM-driven AutoML needs a closed-loop ability for trial-correction-improvement together with evidence-based use of model diversity. To this end, we propose SAGE-Loop, a reliable closed-loop, self-adaptive, LLM-driven AutoML framework that performs multi-round generation and validation for trial-and-repair, and adaptively selects ensemble strategies in both supervised and unsupervised tasks, thereby unifying how to generate with how to use models. Across 20 public datasets, SAGE-Loop consistently improves performance and stability on classification, regression, and clustering tasks. Additional results further show its ability to recover from execution failures and maintain robust pipeline behavior.

Junquan Gu, Shibo Cui, Xiangfeng Luo +1

LLM Self-Correction Ensemble Learning Large Language Model-Guided Optimization LLM Reliability Automated Machine Learning

Sep 14, 2026cs.CL

AMDKernelVault: Large-Scale Datasets and Agentic Training for AMD GPU Kernel Optimization

We introduce AMDKernelVault, an open HIP and Triton kernel corpus and training framework for recent AMD CDNA GPUs. Existing LLM-based kernel agents are largely CUDA/NVIDIA-centric and often depend on repeated frontier-LLM calls for generation, reflection, and optimization. To address this gap, we develop HIPKernelGen and TritonKernelGen, agent-driven pipelines that transform PyTorch references into HIP or Triton kernels, compile and validate candidates under ROCm, and latency-profile them on AMD hardware. The corpus contains 62,153 execution-verified HIP kernel samples, 2,377 production-grounded ROCm Libraries QA entries, and 39,893 Triton kernels. We further train Qwen3-8B with supervised fine-tuning and execution-aware reinforcement learning as a demonstration of the corpus's utility. Under fixed evaluation budgets, it achieves the highest correctness among the compared models on PyTorch-to-HIP (34.0% Pass@1), TritonBench-G (33.2% Corr@3), and ROCmBench (41.94% Corr@3), but does not uniformly lead compilation or speed metrics. The corpus and documentation are available at https://huggingface.co/datasets/amd/AIG-Datasets, and the associated training and kernel-generation code is available at https://github.com/AMD-AGI/hip_kernel_llm_lab.

Ji Liu, Saptarshi Majumder, Yiqing Huang +14

Advanced Micro Devices, Inc.

GPU Kernel Optimization Large Language Model-Guided Optimization GPU Kernel Generation LLM Agent Training

Sep 14, 2026cs.DC

RoofLang: Enabling AI-Driven Architecting of LLM Inference Systems

AI is beginning to make substantive contributions to LLM inference optimization. Existing AI optimizations are predominantly profiling-based. Profiling-bound feedback confines the search to the capabilities and performance of an existing software stack, preventing a fundamentally better architecture of LLM inference systems from being identified. To enable the AI-driven LLM inference system architecting loop, we argue that a general workload representation, a verifiable mutation space, and an implementation-independent evaluator are required. We present the RoofLang domain-specific language (DSL) that provides these features. In our evaluation, RoofLang reveals that DeepSeek V4-series models could achieve 3.5-39.5

\times

higher peak decode throughput than other representative models. This gap is disproportionate to their total parameter counts and arises largely from compact KV-cache designs that support larger batches and reduce memory traffic. A persistent optimizer agent further discovered several new architectures that improved both throughput and interactivity of DeepSeek V4 Pro on NVIDIA B300 by 6.23-50.1%.

Ziyue Yang, Yuting Jiang, Lei Qu +1

Shanghai Xingyunzhili Artificial Intelligence Institute, Shanghai, China · Microsoft Research, Redmond, WA, USA

LLM Inference Large Language Model-Guided Optimization LLM Inference Acceleration

Sep 14, 2026cs.LG

GenOR-Twin: A Semantic Middleware for Integrating Operational Discourse with Mathematical Optimization

We introduce GenOR-Twin, a neuro-symbolic framework that bridges the translation gap between unstructured operational logs and rigorous mathematical optimization. Our architecture uniquely positions Large Language Models as semantic translators rather than direct solvers, ensuring that the system retains the feasibility guarantees of exact combinatorial methods. { \color{red}We design a dynamic constraint injection mechanism (the runtime translation of qualitative disruption events into formal mathematical constraints) that allows the system to structurally modify the optimization problem's feasibility region in real-time based on qualitative human inputs. The resulting bidirectional coupling---where operational observations update the virtual model state and optimized decisions are reflected back into the Knowledge Graph---satisfies the synchronization requirement of a proper Digital Twin. The framework features an adaptive decision policy} that automatically selects between low-complexity schedule repair and full re-optimization by analyzing the available system slack. Finally, we demonstrate the generalization of this approach across six distinct optimization domains, {\color{red}turning static models into resilient systems that adapt to the operational uncertainty and variability of real-world environments.}

Rahimeh Neamatian Monemi, Shahin Gelareh, Lubin Cui +1

Sharkey Predictim Globe · Département R&T, IUT de Béthune, Université d’Artois, F-62000 Béthune, France · Federal University of Rio de Janeiro, COPPE-PESC, P.O. Box 68511, Rio de Janeiro, RJ 21941-972, Brazil +1

Large Language Model-Guided Optimization Digital Twins Natural Language to Optimization Modeling

Sep 13, 2026cs.SE

Efficiency Hallucination: Formalizing and Measuring Behavioral Calibration in LLM-Based Code Optimization

The integration of Large Language Models (LLMs) into automated code optimization introduces a critical reliability risk we term the Efficiency Hallucination: an LLM's tendency to issue non-functional mutations with unsubstantiated performance claims on already-optimized code. This is driven by the Evaluation Trap, wherein binary benchmarks incentivize unnecessary modifications over safely abstaining. We present a validation framework using classification penalty methods, evaluated across 180 optimization runs on nine models (GPT, Claude, Gemini) using EffiBench. Under standard prompts, models exhibit a 100% over-edit rate on optimal code. Our guardrail raises correct abstention from 0% to to 44.4%, preserving a 100% edit rate on sub-optimal code with zero false abstentions. Calibration is uneven: GPT-5.4 Mini approaches near-perfect abstention, and simple code is recognized more reliably than complex code. Our framework offers a training-free mechanism to mitigate LLM overconfidence before deployment in production.

Sarah Wilson, Gail Kaiser, Patrick Musau

Google · Columbia University · Vanderbilt University

Selective Prediction Large Language Model-Guided Optimization Language Model Calibration

Sep 12, 2026math.OC

Beyond Verified Answers: Solver-Informed Self-Distillation for Bootstrapping Operations Research Language Models

Modern large language models (LLMs) can translate natural-language descriptions into operations research (OR) formulations. Post-training techniques including reinforcement learning and on-policy self-distillation have further improved this capability. However, three limitations remain in training LLMs for OR formulations. First, training commonly relies on synthetic formulations validated by human experts or stronger models, constraining scalable supervision. Second, credit assignment is either coarse or costly: outcome rewards score an entire trajectory without locating the responsible modeling decision, whereas process-level supervision requires an additional evaluator. Third, privileged self-distillation can induce style mismatch by using solver context unavailable at deployment. We find that a model can improve from solver-artifact feedback generated by its own rollouts, making self-distillation a practical, evaluator-free source of dense supervision. Therefore, we propose SOLID: Solver-Informed On-Policy LearnIng through Self-Distillation, a novel framework for self-improving OR language models without verified answers or external evaluators. SOLID executes candidate programs from multiple rollouts, clusters their objectives, and selects a majority-group artifact as a pseudo-reference. The model then performs updates using group-relative advantages and dense self-supervision signals. Across multiple OR benchmarks, SOLID improves solution accuracy for both general-purpose and OR-tuned models over outcome-only group-relative training. These results show that solver artifacts can support scalable self-improvement without trusted answers.

Rui Zhu, Minglong Cao, Chenyu Zhou +2

Shanghai Jiao Tong University, Shanghai, China · Fudan University, Shanghai, China

RL for Language Models Large Language Model-Guided Optimization Self-Distillation Natural Language to Optimization Modeling

Sep 12, 2026cs.AI

RouteRepair: Instance-Level Failure Diagnosis and Targeted Repair in LLM-Based Automated Heuristic Design for Routing Optimization

Efficient routing optimization is essential to freight transportation, urban logistics, and shared mobility, where high-quality heuristics are often required under limited computational budgets. Recent large language model (LLM)-based automated heuristic design methods can generate effective routing rules, but aggregate evaluation may mask recurrent failures on particular instance structures. To address this limitation, this study develops RouteRepair, which diagnoses parent-specific weaknesses from instance-level performance and applies targeted modifications to the corresponding heuristic components while protecting behavior that already performs well. Routing evidence, solver behavior, and program context are combined to define bounded repair objectives, and each intervention is validated through matched parent-child evaluation of failure recovery and collateral degradation. Experiments on the traveling salesman problem (TSP) and capacitated vehicle routing problem (CVRP) span constructive search, guided local search, and ant colony optimization. RouteRepair-GLS reduces the mean TSP optimality gap from 1.7476% to 0.7587%, while the constructive CVRP heuristic lowers average route cost by 1.91% relative to the savings heuristic; the generated ACO priors also outperform matched hand-designed priors. These results show that failure-aware, evidence-constrained refinement can improve routing heuristics on difficult instances while preserving performance on cases they already solve well.

Binghao Ji, Di Huang, Jiahui Fang +1

Jiangsu Key Laboratory of Urban ITS, Jiangsu Province Collaborative Innovation Center of Modern Urban Traffic Technologies, School of Transportation, Southeast University, Nanjing, China, 211189.

Automated Program Repair Automated Heuristic Design Metaheuristic Optimization Large Language Model-Guided Optimization Vehicle Routing

Sep 12, 2026cs.CV

Language-Augmented Semantic Priors for B-Spline Surface Fitting

The use of B-splines and Non-Uniform Rational B-Splines surfaces constitutes the mathematical foundation of contemporary computer-aided design (CAD) systems. Despite long-term progress, geometric kernels in traditional CAD still rely heavily on predetermined heuristic initialization for surface fitting and parameterization. Meanwhile, the procedural semantics and design intent encoded in modeling histories are largely ignored during geometry generation. This disconnect creates a gap between high-level design intent and solver-executable geometric configuration, often leading to suboptimal and semantically inconsistent fitting results. To bridge this gap, we introduce LASP, a Language-Augmented Semantic Priors framework that leverages large language models (LLMs) to infer structured, solver-usable B-spline priors from procedural modeling histories. Rather than modifying the geometric kernel itself, LASP operates as a semantic reasoning layer above existing solvers. It first translates modeling histories into rich textual descriptions that capture design intent, geometric context, and functional relationships, and then uses a fine-tuned LLM to predict structured B-spline prior parameters. LASP is trained through a two-stage scheme that combines local geometric regularities with long-range contextual dependencies, producing priors that are both interpretable and semantically coherent. This approach furnishes inductive signals that direct the conventional B-spline fitting process toward solutions that more accurately encapsulate the intended design objectives and demonstrate heightened semantic coherence. Compared to traditional machine learning schemes, the experiments demonstrate that language-driven reasoning can serve as a powerful inductive bias for geometric solving, establishing a new paradigm of language-guided geometric optimization in modern CAD systems.

Yunzhong Lou, Yusheng Luo, Jiahao Li +2

College of Computer Science and Artificial Intelligence, Fudan University, Shanghai, China

Large Language Model-Guided Optimization Parametric CAD Modeling

Sep 11, 2026cs.CL

Larger Context Window, Fewer Overcorrections: Optimizing Prompts and Batching for Minimal-Edit Grammatical Error Correction

Minimal-edit Grammatical Error Correction (GEC) is a challenging task for zero- and few-shot prompted Large Language Models (LLMs), which systematically overcorrect and degrade

F_{0.5}

by rewriting well-formed spans. While fine-tuning provides an effective solution, it imposes substantial infrastructure demands. We introduce a prompt-based approach that closes the gap to fine-tuned models through three advances in GEC prompting methodology. First, we introduce taxonomy-based instructions to enforce minimal-edit constraints with a comprehensive list of grammatical error rules, equipping the LLM with a bounded, metric-aligned scope of correctable edits, which benefits the strongest models while remaining model-dependent overall. Second, we show that batching multiple uncorrected sentences into a single input context acts as a targeted regularizer against overcorrection, systematically reducing the edit rate across diverse LLM families; we hypothesize this arises from attention dilution effect induced by the bounded capacity of self-attention scores. Finally, LLM-assisted Prompt Optimization refines these instructions. Powered by Gemini 3.1-Pro, our prompt achieves

F_{0.5}=78.32

on the BEA-2019 test set - establishing a new prompt-based SOTA while shrinking the gap to the fine-tuned single-model SOTA (Staruch et al., 2025) to a mere

0.38

points. Code, prompts, and outputs are publicly available.

Kateryna Karpo, Artem Chernodub

Ukrainian Catholic University · YouScan · Zendesk

LLM Prompting Large Language Model-Guided Optimization Grammatical Error Correction

Sep 11, 2026cs.CV

R4Tun: LLM-guided adaptive segmental tunnel lining segmentation in point clouds

Automated inspection of segmental tunnel linings requires adaptive segmentation from 3D point clouds, yet expert-tuned pipelines often degrade when tunnel conditions vary. This paper presents R4Tun, a large language model (LLM)-driven adaptation framework that extends an expert-designed pipeline (SAM4Tun) with bounded parameter tuning informed by structured context: memory (

m

), state (

s

), and knowledge (

k

). Evaluated on 30 selected Seg2Tunnel subsets (13 regular, 17 complex) across three LLMs, the full

m+s+k

design raised mean Intersection-over-Union (mIoU) from 0.18 to 0.43--0.48 and overall accuracy (OA) from 0.42 to 0.59--0.65 relative to the static SAM4Tun baseline, with the near-reference regular (staggered) subsets reaching mIoU 0.784--0.796 across LLMs. Across 270 (30 tunnels

\times

3 different LLMs

\times

3 context settings) runs, the LLMs showed similar parameter-adjustment trends (with overlapping 95% CIs on mean gains) and consistently adjusted a shared set of critical parameters. These results support R4Tun as a controlled, label-free, cross-LLM adaptation mechanism in the tested SAM4Tun--Seg2Tunnel setting, demonstrating consistent accuracy gains; we position R4Tun as a mechanism contribution rather than a deployable final-inspection system, in which each bounded parameter change is auditable via logged rationales.

Xinghui Tao, Zehao Ye, Guangming Wang +2

Construction Engineering, University of Cambridge, Trumpington Street, Cambridge, CB2 1PZ, United Kingdom · Department of Engineering, Durham University, Stockton Road, Durham, DH1 3LE, United Kingdom

3D Point Cloud Segmentation Large Language Model-Guided Optimization Semantic Segmentation

Sep 10, 2026cs.LG

Dynamic language model representations for multi-objective reaction optimisation

Optimising chemical reactions across multiple objectives, such as yield, selectivity, and safety, is central to chemical synthesis, and model-driven approaches depend critically on how reaction components are represented. Established featurisations are either chemically uninformative, as with one-hot encodings, or, as with molecular descriptors, do not readily extend across chemically distinct components. For structurally and functionally diverse components, it is therefore unclear what a shared representation should contain. Constructing such a representation is itself a challenging research undertaking that must be revisited for each new reaction system. Here we bypass this step by learning the reaction representation dynamically from text. Textual descriptions of reaction conditions are encoded by a fine-tuned language model trained jointly with Gaussian process surrogates, yielding task-adaptive representations within a multi-objective Bayesian optimisation loop. Across nickel- and palladium-catalysed cross-couplings in both sequential and parallel experimentation regimes, this approach reaches optimisation convergence in fewer experiments than descriptor libraries or one-hot encoding. Applied prospectively to a palladium-catalysed cyanation spanning mixed ligand denticity and heterogeneous additives, and to a three-objective asymmetric hydrogenation across chiral iridium and ruthenium catalyst families, two rounds of high-throughput experimentation (192 reactions, under 3% of each design space) delivered conditions translating directly to gram scale in 94% and 84% isolated yield, the latter at 99.6% enantiomeric excess.

Joshua W. Sin, David Ming Segura, Bojana Ranković +8

Process Chemistry & Catalysis, Synthetic Molecules Technical Development, F. Hoffmann-La Roche AG, Basel, Switzerland · Laboratory of Artificial Chemical Intelligence (LIAC), EPFL, Lausanne, Switzerland · National Centre of Competence in Research (NCCR) Catalysis, EPFL, Lausanne, Switzerland +3

Large Language Model-Guided Optimization Molecular Representation Learning

Sep 9, 2026cs.CL

$Φ$ -Bench: Can Large Language Models Engineer the Infrastructure That Powers Them?

Large language models (LLMs) have demonstrated remarkable capabilities in reasoning and code generation, raising the prospect that they could assist in developing and optimizing the very infrastructure that powers them. However, existing benchmarks mainly focus on isolated kernels, predefined operators, or pre-specified optimization targets, and therefore fail to evaluate the ability of LLMs to perform open-ended, long-horizon LLM infrastructure engineering. To address this gap, we present

Φ

-Bench, a benchmark for systematically evaluating LLMs on engineering the LLM infrastructure stack. Derived from optimization problems studied in frontier research and grounded in real-world code repositories,

Φ

-Bench provides broad coverage of the LLM infrastructure stack and spans tasks of varying complexity, ranging from localized kernel-level function completion to long-horizon implementation and end-to-end system optimization. Extensive experiments on frontier LLMs reveal their current capabilities and limitations in engineering complex LLM infrastructure, offering insights into the challenges that remain on the path toward autonomous optimization of future AI infrastructure.

Leilei Ding, Shumin Wang, Yuting Huang +10

University of Science and Technology of China · StepFun · Peking University +3

LLM Evaluation Large Language Model-Guided Optimization LLM Code Generation

Sep 8, 2026cs.AI

SkillAdam: Stable and Efficient Skill Evolution for Agents

Agent skills provide a lightweight way to equip frozen language-model agents with domain knowledge and procedural guidance, yet obtaining high-quality skills remains costly and difficult to scale. Expert-written skills require substantial human effort. Recent skill self-evolution methods automate an iterative loop that uses execution feedback to revise skills, but their heuristic update strategies often yield unstable optimization and low iteration efficiency. We identify two challenges in realizing stable and efficient skill self-evolution. Direction Stability requires effective corrections to accumulate rather than be overwritten by iteration-local feedback. Update Adaptivity requires the scope of each revision to reflect the consistency of recent case-level improvements. We introduce SkillAdam, an Adam-inspired framework for optimizing discrete and non-differentiable skill documents. As a functional analogue of Adam's first moment, an optimization memory records identified problems and the outcomes of prior solution attempts to stabilize the update direction. As a functional analogue of Adam's second moment, a volatility-driven edit budget tracks the history-weighted variation of recent case-level improvements and adaptively controls the update magnitude. Across seven benchmarks that span short- and long-horizon tasks, SkillAdam achieves state-of-the-art performance with more stable optimization dynamics. It also obtains stronger skills with substantially fewer optimization iterations and lower cost than prior methods. Code repository: https://github.com/ruc-datalab/SkillAdam

Gaoyuan Li, Meihao Fan, Yizhe Liu +7

Renmin University of China · Tencent

Large Language Model-Guided Optimization LLM Agent Self-Improvement LLM Agent Skill Learning Prompt Optimization

Sep 8, 2026cs.AI

Automated Design of Inventory Policy with Large Language Models: An Exploratory Study

Firms making inventory decisions have access to operational data, optimization tools, and large language models (LLMs). Typically, data characterize the operating environment, optimization selects parameters within a prespecified inventory policy class, and LLMs support coding and decision analysis. We develop an integrated framework that combines these resources to automate inventory policy design. Given demand data, the framework iteratively uses an LLM to generate parameterized policy classes and an external solver to optimize its parameters within each class. Across 30 lost-sales inventory instances, the mean cost reduction relative to optimized base-stock benchmarks increases from 17.5% after one generation to 30.0% after ten generations. Parameter optimization is central to this performance: an LLM-only variant performs substantially worse, whereas optimization-guided feedback improves policy quality, accelerates search, and directs the LLM toward better policy classes rather than merely better parameter values within a fixed class. The strongest discovered policies are also interpretable: they combine recognizable inventory-control motifs, including capped orders, discounted or weighted pipeline inventory, and threshold-based replenishment logic. The search thereby produces new policy-class functional forms that, to our knowledge, have not previously been studied in the lost-sales inventory literature. These functional forms are not specified ex ante but emerge from the search process. Moreover, after their parameters are re-optimized, three discovered policy classes achieve average cost reductions of 21.75% to 22.60% across 10,064 new inventory instances. Overall, the results show that data-driven parameter optimization can guide LLM-based search over a broad space of inventory policy classes and identify high-performing, interpretable, and transferable decision rules.

Fenghua Yang, Preet Baxi, Yi Zhang +4

University of Michigan, Ann Arbor, MI 48109, USA · Stanford University, Stanford, CA 94305, USA · Queen’s University, Kingston, ON K7L 3N6, Canada +2

Inventory Control Large Language Model-Guided Optimization

Sep 7, 2026cs.LG

Guiding Worker Self-Selection in Crowdsourcing Contests: An LLM-Augmented Algorithmic Approach

Crowdsourcing platforms coordinate large pools of online workers who strategically choose which contests to enter and how much effort to invest. This self-selection can leave important contests with too few participants or too little effort, while workers may regret entering contests that leave them worse off than available alternatives. We study how platforms can recommend contests to workers using self-selection in Tullock contests (SSTC), a two-stage model in which workers first choose contests and then compete within them. We introduce GRAF, a greedy polynomial-time framework that constructs self-selection outcomes by ordering workers according to a score vector, with guarantees of zero worker regret and platform optimality in special cases of SSTC. Because effective orderings are difficult to design under worker heterogeneity, we propose LLMScore, an LLM-driven evolutionary framework that automatically designs GRAF's scoring algorithm. LLMScore addresses two challenges: jointly optimizing platform utility and worker satisfaction, and evaluating worker regret when exact computation is intractable. Trained only on small instances of one setting, it transfers to larger and structurally different settings; moreover, its output is human-readable code that platform operators can inspect and modify. Across 1,000 synthetic instances spanning four settings, GRAF with LLMScore consistently achieves high-quality, often near-optimal, outcomes with low worker regret, benefiting both platforms and workers.

Nguyen Thach, Hau Chan, David Parkes +1

University of Nebraska-Lincoln Lincoln, Nebraska, USA · Harvard University Cambridge, Massachusetts, USA

Automated Algorithm Discovery Game Theory Large Language Model-Guided Optimization

Sep 7, 2026cs.AI

MaxKernel: Agentic Kernel Generation for TPUs

Designing and authoring high-performance custom kernels for accelerators is a complex task that requires deep hardware-level expertise. Large Language Models (LLM) can be leveraged together with real-time compiler feedback to build agentic systems for kernel generation. In this work, we present MaxKernel, a multi-agent system that implements three distinct paradigms for TPU kernel development: (1) a Human-in-the-Loop (HITL) agent for collaborative, step-by-step design; (2) an Autonomous (Auto) agent that executes a fully automated, metric/trace-driven optimization loop; and (3) a Graph-Based Autonomous Search that scales the Auto agent for global exploration of the design space. All three paradigms leverage a shared pool of specialized sub-agents to handle planning, implementation, self-debugging, testing, and hardware profiling. We evaluate MaxKernel on JaxBench, a comprehensive suite of 50 diverse kernel tasks for TPUs, alongside complex, real-world workloads from state-of-the-art open-source models. We demonstrate that MaxKernel consistently generates highly optimized implementations, matching expert hand-tuned baselines and delivering significant performance across the benchmark. Our agent is open-sourced and available https://github.com/AI-Hypercomputer/accelerator-agents/tree/main/MaxKernel.

Shangkun Wang, Nina Cai, Charles Hoong +7

1Google · 2Google DeepMind

Large Language Model-Guided Optimization Multi-Agent Coding

Sep 7, 2026cs.AI

La Agente 'Optima: Towards Agentic Self-Driving Laboratories

Self-driving laboratories (SDLs) combine automated experimentation with adaptive decision-making to accelerate scientific discovery. Their operation nevertheless often depends on human specialists who translate scientific objectives into executable closed-loop campaigns. Specialists adjust them as data and operating conditions change. Here, we present La Agente 'Optima, an agentic framework that constructs and supervises Bayesian optimization campaigns across computational and experimental systems while maintaining a persistent optimization state. By separating large language model (LLM) reasoning from executed campaigns, 'Optima runs repetitive optimization loops consistently, returns control to the agent only when progress requires interpretation or campaign revision, and keeps every decision auditable. We evaluate 'Optima across ablation studies, five digital discovery tasks, and two physical platforms. Throughout, 'Optima maintained executable campaigns as both the scientific problem and execution environment evolved. In a closed-loop contact angle optimization campaign, 'Optima identified and corrected a mid-run measurement failure, bringing the contact angle from 71.4 to 67.8 degrees, just above the 64-66 degree range. From this result, 'Optima correctly inferred that the target was likely unattainable with the available reagents and recommended changing the formulation. In a five-day multi-objective flow-chemistry campaign, 'Optima increased the yield from 30% to 59% over 23 experiments. Despite substantial inference costs, it cost less and used substantially less starting material than a human-directed campaign, while selecting a more mass-efficient operating point. These results show that LLM-based agents can make rigorous, long-running optimization campaigns accessible to domain scientists without specialist setup, expanding the scope of SDLs.

Marcel Müller, Jiaru Bai, Willi Gottstein +14

Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada · Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON2026 M5G 0C6, Canada · Acceleration Consortium, 700 University Ave., Toronto, ON M7A 2S4, Canada +11

Bayesian Optimization Large Language Model-Guided Optimization LLM Agent Orchestration Laboratory Automation Autonomous Experimentation

Sep 4, 2026math.OC

Ask Before You Optimize: Dynamic Pre-Formulation Clarification for Interactive Optimization

Large language models (LLMs) are increasingly used to formulate optimization models from natural-language problem descriptions, yet realistic operations research (OR) requests are often incomplete: missing objectives, constraints, or business rules can change the resulting mathematical program. Existing evaluations largely assume a complete specification and therefore overlook whether an agent knows when clarification is needed before modeling. We introduce OR-Clarify, a benchmark for pre-formulation clarification. Each task presents a partial public problem description, withholds structured hidden slots, and evaluates agents through bounded interaction with a simulated user. The benchmark supports both openended and choice-based clarification, and measures slot recovery, stopping behavior, silent assumptions, and interaction cost. We further propose Interactive Optimization (InterOPT), a two-stage framework that identifies unresolved formulation-critical gaps and uses them to guide whether to ask the next question or to stop. In our choice-based experiments, InterOPT substantially outperforms all baselines in exact slot recovery; in the open-ended setting, it remains competitive with strong prior methods. Together, OR-Clarify and InterOPT reframe OR assistance as a selective completeness decision: clarify when needed, stop when ready, and quantify what remains missing.

Sihan Ge, Yichen Lin, Chenyu Zhou +3

Cardinal Operations · Shanghai Jiao Tong University, Shanghai, China

Large Language Model-Guided Optimization LLM Agent Evaluation Natural Language to Optimization Modeling

Sep 3, 2026cs.CL

ESPO: Error-Structured Prompt Optimization via Diagnose, Diversify, and Stabilize

Evolutionary prompt optimizers such as GEPA suffer from prompt bloat: each iteration appends rules and caveats, producing prompts up to 3

\times

longer yet no more accurate. We trace this to three deficiencies - incomplete error observation, limited search diversity, and unreliable selection - and propose ESPO (Error-Structured Prompt Optimization), which decomposes prompt optimization into three phases: Diagnose clusters all training errors into structural patterns in one round; Propose generates candidates via four complementary strategies with independent biases; Select applies bootstrap stability selection. On seven public NLP benchmarks - Tweet, MMLU, GSM8K, HotpotQA, ScoNe, HoVer, and PUPA - ESPO improves average accuracy by

+

3.76 pp over the state-of-the-art (74.67% vs 70.91% for GEPA), matching or exceeding GEPA on every dataset while producing prompts 47% shorter (1,004 vs 1,878 chars) and faster at inference. Cross-model experiments across four additional student models (Gemma 3 12B, Mistral 14B, Qwen3 32B, Claude Haiku 4.5) show ESPO yields the best average accuracy on every model tested, with the largest gap on Qwen3 GSM8K (15.00%

\to

91.40%). A generalization bound (Appendix) grounds each phase in a corresponding term of the test-time gap, and the ablation confirms a key prediction: adding diversity without bootstrap selection actually hurts performance (

-

1.20%).

Lihao Liu, Peng Tang, Kunwar Yashraj Singh +1

AWS Agentic AI

Evolutionary Optimization Large Language Model-Guided Optimization Automatic Prompt Optimization

Sep 2, 2026cs.LG

Frontier LLMs are effective batch optimizers: Assessing reasoning models in continuous and discrete settings

Frontier large language models (LLMs) have become attractive priors for optimization due to their large-scale pretraining that enables them to navigate a variety of optimization settings. However, the effectiveness of modern reasoning LLMs in batch optimization settings remains underexplored. Here we investigate the performance of the current generation of frontier LLMs as batch optimizers in both continuous and discrete settings. We find that while LLMs are competitive zero-shot batch optimizers for numerical test functions, their performance is brittle compared to classical non-LLM optimization approaches. However, LLM priors are significantly better in semantically rich settings, indicating that their batch optimization behavior is highly effective when navigating and reasoning over the discrete spaces most similar in structure to their pretraining data.

Frank Hu, Shriram Chennakesavalu, David Graff

Prescient Design, Genentech South San Francisco, CA, USA

Black-Box Optimization Large Language Model-Guided Optimization Combinatorial Optimization Ising Optimization

Sep 1, 2026cs.AI

Belief-Calibrated Optimization: An Explicit World Model for Agentic Optimization

The performance of an LLM agent depends on the scaffold around a frozen model. A common way to improve that scaffold is to use a coding agent as an optimizer: it reads current scores and traces and iteratively edits the source, producing a new candidate each round. Each edit is chosen according to a belief about how the environment will respond: what went wrong, and which change should help. That belief is typically implicit. It lives in the coding agent's reasoning on the current call, or remains latent in its parameters, rather than as something written down. Later calls therefore see scores and traces, but they do not use that belief. We introduce Belief-Calibrated Optimization (BCO), a method that writes that belief down as a persistent in-context document and continually revises that document as new candidates are evaluated. The resulting document is a world model: the current account of how the environment responds to edits. Added to an otherwise standard loop, BCO reaches a higher train passrate than a matched control that lacks only the world model, on five benchmarks spanning memory QA, tool-use QA, code-as-action app agents, and terminal agents. The gap remains on every held-out split, which is not used to select the candidate. After a target-model swap, in which the frozen model is replaced and the scaffold is not, the selected BCO scaffold leads on the tasks we test, except where context-window overruns leave it unfinished. An offline ablation then asks whether that gap comes from what the world model says. A fresh predictor given the accumulated document forecasts how the environment will respond more accurately than predictors given either no document or a same-form copy whose content has been falsified. The comparison indicates that the document carries reusable information in its content, not only in its form.

Yuhan Chen, Zhihua Tian, Mahavir Dabas +7

1Virginia Tech · 2Amazon · 3Independent Researcher

Large Language Model-Guided Optimization Action-Conditioned World Models LLM Agent Workflow Optimization Belief Updating in LLMs

Sep 1, 2026cs.AI

AgentFactory: Towards Automated Agentic System Design and Optimization

Large Language Models (LLMs) have demonstrated remarkable capabilities as powerful components in agentic systems, enabling sophisticated reasoning and complex task execution. However, current approaches to manually designing and optimizing agentic systems heavily rely on manual effort, limiting their adaptability and scalability. Recent work has explored the automated optimization of workflow designs. However, these approaches often overlook the crucial role of model capabilities and focus on single performance metrics, failing to address real-world deployment constraints. In this paper, we present AgentFactory, a framework that jointly optimizes both foundation models and workflow structures in agentic systems while considering multiple objectives including performance, cost, and efficiency. AgentFactory leverages advanced LLMs as optimizers to navigate the vast search space of possible configurations, employing a three-stage optimization pipeline to automatically discover effective combinations of fine-tuned models and optimized workflows. Through an iterative optimization process, our framework systematically explores and evaluates different agentic system designs, adapting to task-specific requirements while maintaining operational efficiency. We evaluate AgentFactory across eight benchmarks spanning five domains, including general reasoning, coding, mathematics, medicine, and finance. Our experiments demonstrate that AgentFactory consistently outperforms both manually designed methods and existing automated approaches, achieving an average improvement of 9.1% across all benchmarks, with particularly significant gains in domain-specific tasks (19.6% on MedQA and 18.7% on FinEval). These results establish AgentFactory as a promising approach for developing more capable and efficient agentic systems through automated optimization.

Enci Zhang, Haofeng Wang, Yuesheng Zhu +2

Peking University Shenzhen Graduate School, Shenzhen, China

Large Language Model-Guided Optimization Agentic Workflows Agent Harness Optimization LLM Agent Workflow Optimization Multi-Objective Optimization

Sep 1, 2026cs.AI

SOVER: Formal Certification of Optimization Reformulations via LLM-Assisted SMT Verification

Large Language Models (LLMs) have shown remarkable promise in translating and reformulating complex mathematical optimization problems across modeling languages. However, validating such transformations through empirical solver executions alone is unreliable, as solver outcomes may be affected by local minima, structural timeouts, numerical artifacts, and subtle semantic divergence between formulations. We introduce SOVER, an LLM-assisted SMT framework that separates semantic mapping from formal certification: Z3 checks domain cross-feasibility and global objective-order preservation for mixed-integer linear formulations, while dReal provides tolerance-aware feasibility/range and

ε

-argmin checks for continuous nonlinear formulations. We also introduce NLEquiv-150, a public benchmark of 100 equivalent and 50 deliberately hard non-equivalent nonlinear reformulation pairs. With LLM-extracted mappings, SOVER classifies 149/150 pairs (99.33%) correctly, including all 50 hard negatives; the sole error is an incomplete mapping extraction.

Swapnil Bhattacharyya, Mayank Baranwal

TCS Research, Mumbai · Indian Institute of Technology Bombay

Large Language Model-Guided Optimization

Aug 31, 2026cs.CL

Beneath the Diff: Diagnosing and Mitigating Algorithmic Mode Collapse in Code-Level Autonomous Research Loops

Code-level autonomous research loops (ARLs) have recently emerged as a concrete object of study in automated machine learning research. In such loops, an LLM agent proposes modifications to an experimental training pipeline, executes the modified pipeline, and retains edits that improve a verifiable in-loop metric. Although executable metrics may appear to provide a reliable signal of progress, it remains unclear whether repeated metric-driven code editing leads to genuine improvements that generalize beyond the loop. We provide a systematic diagnosis of this question. Across various experiment settings, we identify a robust failure mode that we call \textbf{algorithmic mode collapse}. In this regime, surface-level edit diversity remains stable, but semantic and mechanism-level diversity collapse: the agent continues to edit different lines of code while repeatedly proposing the same kinds of algorithmic changes. This collapse is accompanied by a widening gap between in-loop metric gains and gains measured on independent held-out evaluations. We then propose Diversity-Aware Proposal Sampling (\textsc{DAPS}), a lightweight mitigation that combines category-coverage reweighting, persistent edit memory, and a validation gate. Under a three-tier protocol separating the in-loop metric, the audit metric read by the gate, and a blind metric no loop component ever accesses, \textsc{DAPS} reduces semantic-cluster decay of edits by

69.1\%

and improves relative faithfulness by

83.7\%

blind and

81.6\%

audited, while preserving in-loop optimization speed. We provide the code in Github repository.

Bowei He, Weixu Zhang, Yili Jin +1

MBZUAI · McGill University · MirrorSpace Technology +1

Reward Hacking Automated Algorithm Discovery Large Language Model-Guided Optimization Mode Collapse Autonomous Research Agents

Aug 30, 2026cs.AI

Spec2Twin-Chain: Orchestrating Bi-Level Optimization with LLMs for Blockchain Digital Twin Construction

Building a blockchain digital twin largely requires translating domain knowledge and specific system descriptions into a simulator architecture, calibrating its parameters against behavioral evidence, and validating the constructed twin. These steps are commonly performed through application-specific modeling efforts that can be difficult to reuse across systems and downstream decision problems. We consider automating this process through Spec2Twin-Chain, a framework that formulates blockchain digital-twin construction as a bi-level optimization problem. At the upper level, a large language model proposes and revises structurally admissible architectures using system specifications, behavioral evidence, and feedback from evaluated designs. At the lower level, a simulation-based optimizer calibrates the architecture-conditioned parameters under explicit objectives and guardrail constraints. The two levels iterate. The evaluated candidates at lower levels are retained in a global archive and used to guide subsequent proposals at upper levels. We conduct controlled experiments involving twin calibration, feedback-driven recovery, stress analysis, downstream policy optimization, and policy updating. The results demonstrate that the framework can construct behaviorally accurate twins, improve initial designs through iterative feedback, and reuse calibrated twins to support downstream decisions.

Haoting Zhang, Haoxian Chen, Jiayuan Sheng +4

Haoting Zhang, Jiayuan Sheng, Haoxian Chen, Donglin Zhan, Zeyu Zheng, David D. Yao, and Wenpin Tang

Large Language Model-Guided Optimization Digital Twins

Aug 27, 2026cs.AI

LLMs Can Design Near-Optimal OR Algorithms

We ask whether large language models (LLMs) can design effective algorithms for well-specified operations research (OR) problems. We study inventory control, queueing network control, and assortment optimization. We evaluate two levels of LLM use: at level 1, the model receives one problem instance and returns a solution for that instance; at level 2, it receives only the problem class description and broad parameter ranges, and returns an algorithm that maps instance parameters to solutions. Human input is minimal: we give one untuned prompt that describes the problem, and the model has access to a Python sandbox tool with a fixed compute budget. The strongest model we test, gpt-5.6-sol, matches or outperforms the best existing method on almost all evaluated instances. This holds even at level 2, where the returned algorithm is fixed before seeing the evaluation instances. Performance also improves sharply across models released less than eight months apart, suggesting that this capability is moving quickly. Thus, for the well-specified operations problems we study, a single untuned LLM query can already produce algorithms competitive with specialized methods. These results suggest that frontier LLMs can be a serious empirical baseline for algorithm design in well-specified OR problems.

Jackie Baek

Stern School of Business, New York University

Inventory Control Automated Algorithm Discovery Automated Heuristic Design Large Language Model-Guided Optimization

Aug 18, 2026physics.optics

A Comprehensive Review of Large Language Models for Nanophotonics: From Surrogate Modeling to Autonomous Design

Metasurfaces have revolutionized the development of photonic devices by enabling unprecedented precision in light manipulation. However, their design processes are often constrained by computationally expensive simulations and complex high-dimensional design spaces. Although deep learning has accelerated the design process by serving as a surrogate model, it remains constrained by task-specific architectures and lacks universal reasoning capabilities. This review surveys how Large Language Models (LLMs) are adding semantic interfaces, code generation, and tool orchestration to established numerical nanophotonic workflows. We first outline the development from classical neural networks to transformer-based models and their applications in nanophotonic design. We then review the emergence of LLM-related methods in nanophotonics and organize them into two operational modes: surrogate models that treat structure-spectrum mapping as a language task, and agentic systems that have been demonstrated to generate code, orchestrate selected simulation steps, and support closed-loop optimization. Furthermore, to identify future cross-disciplinary opportunities, we briefly explore applications of LLMs in research fields such as materials science and wireless communications. This review concludes by looking ahead to the next generation of multimodal foundation models with physical perception capabilities. In this vision, artificial intelligence is evolving from passive tools into active collaborators, participating in autonomous scientific discovery.

Huanshu Zhang, Kegeng Tang, Lei Kang +3

The Pennsylvania State University, Department of Electrical Engineering, University Park, PA 16802, USA · University of Tennessee at Chattanooga, Department of Computer Science and Engineering, Chattanooga, TN 37403, USA

Neural Surrogate Modeling Large Language Model-Guided Optimization

Aug 16, 2026cs.LG

Large Discovery Models: Empirically-grounded Model-Based Open-Ended Search

Scientific discovery often involves optimising expensive-to-evaluate objectives over vast, structured, and open-ended hypothesis spaces, such as molecules, protein sequences, and computer programs. Generative models such as large language models (LLMs) provide expressive priors over such spaces, but their likelihoods and self-assessments are unreliable proxies for the objectives and calibrated epistemic uncertainty, especially for novel candidates outside the observed data distribution. We introduce the Large Discovery Model (LDM), an empirically grounded recurrent architecture that couples a generative model with a Bayesian non-parametric reward surrogate model. The generative model proposes and refines candidate designs, while the surrogate predicts their performance and quantifies uncertainty, yielding an uncertainty-aware value that guides candidate generation, refinement, and selection. The discovery memory and the surrogate model are continually updated as each new experimental observation arrives. We evaluate LDM on three scenarios spanning different design modalities and objectives, including neural-network training, antibody design, and molecular optimisation. Compared to LLM-only reflection or traditional statistical search across these domains, LDM achieves a

2.4\times

greater reduction in validation BPB, an

18.2\%

relative decrease in binding energy, and more than

60\%

relative gains in molecular multi-objective performance. These results suggests that LDM could serve as a general-purpose discovery engine for effective search over open-ended hypothesis spaces.

Zhongwei Yu, Yan Song, Xue Yan +9

The Hong Kong University of Science and Technology (GZ) · University College London · AI Lab, The Yangtze River Delta +3

Bayesian Optimization Large Language Model-Guided Optimization Large Language Model-Guided Scientific Discovery

Aug 16, 2026cs.AI

Admission Without Answers: Label-Free Certification and Experience Learning for LLM-Based Optimization Modeling

Agents that learn from experience improve at optimization modeling by storing solved trajectories and reusing them as skills. A wrong trajectory that enters the library can be retrieved again and again, and on a stream of new problems there is no ground-truth answer to decide with. Existing learners admit trajectories by matching known optima or labels, and label-free substitutes such as execution success or agreement at one instance can admit wrong models. We introduce ADMITOR, a label-free admission gate. It generates models from three model families, runs each on the stated problem and on instances with resampled parameters, keeps the largest group of models whose optimal values agree on every instance across families, and applies a threshold fitted on solver-verified problems to accept, abstain, or escalate, with a finite-sample bound on the false-discovery rate among accepted values. Inside a state-of-the-art skill learner, ADMITOR raises candidate-level admission precision to 0.927, against 0.871 for majority vote over the host's own samples and 0.726 for execution success, and its library, the smallest of the four, reaches the highest macro accuracy over five public benchmarks, 58.4 against 54.8 for majority vote. An ablation on the same records shows that the gain comes from the accepted value being external to the learner and unanimous across families; on this stream, resampling never changed an accepted value and only reduced coverage. The false-discovery bound holds on the calibration set but not on the benchmark stream: an audit of every false certificate traces most of them to benchmark texts that omit or round the numbers needed to reproduce the labeled answer, and a label-free check of the extracted numbers against the text flags most of these cases.

Junbo Jacob Lian, Huiling Chen, Hanzhang Qin +1

Institute of Operations Research and Analytics National University of Singapore, Singapore · Wenzhou Buyi Pharmacy, Wenzhou, China · College of Computer Science and Artificial Intelligence Wenzhou University, Wenzhou, China

Large Language Model-Guided Optimization Learning to Optimize

Aug 13, 2026cs.AI

LLM-Guided Graph Generation for Structure-Based Local Improvement Methods

Large neighborhood search normally selects a random subset of decision variables for iterative optimization. For efficiently solving different problems, researchers tend to design variable selection strategies by taking into account structural features from different domains. In this paper, we build an automatic pipeline that is problem-agnostic to all problems in the MiniZinc format. By prompting an LLM with our semantic guidelines, we guide the LLM to produce a graph generator that maps any instance of a problem type to a uniform weighted graph, where nodes represent decision variables and edges represent constraint relationships. These problem-agnostic graphs guide our structure-based local improvement framework (SLIM) in variable selection. Meanwhile, the weighted graph enables all problem instances to share the same generic graph representation, from which the same graph features can be extracted and used for configuration selection. We evaluated our pipeline on instances across 20 MiniZinc competition problems, finding that algorithm selection achieves a 39.5% average problem-weighted win rate against a one-shot Gurobi baseline, more than doubling the best single configuration (19.3%). Configuration and feature ablation boost the performance further to 44.0%, demonstrating that LLM-based semantic generation enables effective automated structure extraction and feature extraction for constraint optimization.

Hai Xia, Vaidyanathan Peruvemba Ramaswamy, Stefan Szeider

Algorithms and Complexity Group, TU Wien, Austria

Automated Heuristic Design Metaheuristic Optimization Large Language Model-Guided Optimization Constraint Programming Large Neighborhood Search