Large Language Model-Guided Optimization

Large language models (LLMs) enable neural architecture search (NAS) directly over executable neural network programs. However, code-level flexibility does not provide the architecture state needed for effective mutation: LLMs must infer tensor dependencies, editable components, and compatibility constraints from implementation details. To address this representation mismatch, we propose GraphIR, an architecture-aware intermediate representation that supplements executable programs with a mutation-aligned candidate state. GraphIR organizes each candidate through three complementary views: a computation skeleton describing tensor flow, a mutation surface exposing editable modules and operations, and a validity envelope capturing interface contracts, propagated shapes, and downstream dependencies. To evaluate our method, we construct NAS-Dependency, a 120-question benchmark covering six complementary dependency-reasoning dimensions. The diagnostic shows that GraphIR is particularly effective at identifying exact producer occurrences, tracing dependency propagation, and diagnosing interface and failure risks. Across six downstream benchmarks including CLRS, GraphIR achieves the best overall search performance while maintaining comparable model size and favorable end-to-end NAS efficiency when integrated into OpenEvolve. These results show that a mutation-oriented architecture state provides an effective interface between executable neural programs and LLM-guided architecture evolution.

Can large language models generate not just correct, but fast hardware? This paper investigates the question in financial FPGA design, where 5-10 nanoseconds of latency determines competitive advantage and designs iterate continuously as protocols, strategies, and regulations evolve. FinHardBench, a benchmark of 33 financial computing tasks, is presented together with three experiments that mirror the real-world FPGA iteration cycle: generating new modules from specifications, tuning system-level configurations across a 6-stage trading pipeline, and adapting existing modules to specification changes. Evaluation of six LLMs on 1530+ experiment rounds yields three findings: (1) models achieve 19-61% functional correctness with timing degradation up to 13.7$\times$ on specific tasks; (2) in system-level design space exploration, top LLMs converge to the optimal configuration with higher reliability than random search, simulated annealing, and Bayesian optimization baselines (5/5 seeds vs. 0-4/5 at the same 24-round budget); (3) strategy-level specification changes remain unsolved for most models. Across the six models, generation and DSE rankings overlap moderately: the strongest code generator is not the fastest architecture optimizer, and the weakest code generator (MiniMax M2.7) still reaches the system optimum on 4 of 5 seeds. On the tasks in FinHardBench, difficulty tracks training data pattern availability more closely than abstraction level. FinHardBench is released as an open-source benchmark.

The rapid development of Large Language Models (LLMs) has opened new avenues for Automated Heuristic Design (AHD) for solving NP-hard combinatorial optimization problems (COPs). However, existing LLM-driven AHD methods are largely confined to rigid solver templates, relegating the search process to isolated module tuning. Transitioning to fully autonomous, system-level algorithm design is essential but fraught with low reliability of generated operators, extremely large search spaces, and ineffective credit assignment. To overcome these drawbacks, this paper proposes a Directed Graph-Guided Automated Algorithm Design framework, termed DGA$_2$D. It structures the open-ended program space as a directed graph, where each node represents a functional operator that can be instantiated using one of multiple candidate code implementations, while directed walks constitute complete algorithmic pipelines. A first-order path-dependent credit assignment mechanism is introduced to evaluate code variations strictly based on their topological context. Extensive experiments across 12 distinct COPs, ranging from complex scheduling to routing, demonstrate the consistent empirical advantages of DGA$_2$D. It reduces the average normalized gap by up to 10.96 percentage points compared to state-of-the-art LLM baselines.

Bayesian optimization (BO) relies on a surrogate model and an acquisition function, yet the most suitable choices vary across tasks and optimization stages. Automated Bayesian optimization (AutoBO) addresses this variability by adapting BO components online. However, existing AutoBO methods either adapt one component, leaving the other mismatched and creating a bottleneck, or jointly select surrogate--acquisition pairs under a shared criterion, overlooking their distinct roles: surrogate selection depends on predictive reliability, whereas acquisition adaptation should respond to campaign context.In this paper, we propose DASH, a Decoupled Adaptive Surrogate--Acquisition Harness for large-language- model (LLM)-enhanced AutoBO. DASH selects surrogates by predictive reliability, uncertainty calibration, and ranking consistency; its two-stage acquisition controller periodically reallocates quotas across acquisition functions, builds a BO shortlist accordingly, and delegates final selection to an LLM. DASH also incorporates an integrated harness, consisting of knowledge-guided warm start and structured memory, to ground optimization in domain knowledge and accumulated feedback. Across four chemical optimization tasks, DASH outperforms the best AutoBO baseline by 12.51% in trajectory-level Acceleration Factor and 5.00% in endpoint Enhancement Factor. Results remain strong across LLM backbones, and ablations verify the complementary contributions of all components. Full-table and behavioral contamination checks find no detectable evidence that direct benchmark memorization or source-cell leakage explains these gains.

Bayesian optimization (BO) has become the standard tool for sample-efficient optimization and owes its efficiency to uncertainty-aware search driven by generic statistical priors. Richer domain priors can improve BO in principle, but encoding them through tailored kernels or problem structure is difficult and rarely done in practice. LLMs can help sidestep this difficulty by making informal priors from natural language, code, and documentation directly available to the optimizer. However, existing LLM-based BO methods either insert the LLM into a fixed role (surrogate, acquisition proxy, or configuration interface) or hand it broad control, sacrificing the systematic exploration that makes BO reliable. We introduce agentic Bayesian optimization: a paradigm in which an LLM agent is the central decision maker in the BO loop while a Bayesian backend provides the uncertainty-aware optimization substrate. The agent configures the problem, queries the backend, selects and commits evaluations, and can revise the optimization strategy during the run by tightening bounds, switching acquisition functions, proposing targeted evaluations, or even reframing the problem following new instructions or observed evidence. We instantiate this idea in Sara, a surrogate-augmented autoresearch agent, and lenz, a modular BoTorch-based backend that the agent can inspect and modify through a structured interface. Across synthetic and real-world benchmarks, Sara preserves the reliability of state-of-the-art BO without prior knowledge, outperforms LLM-based baselines, and uses natural-language priors to improve beyond standard BO. We further demonstrate the practical value of agentic BO in dynamic settings, where Sara reconfigures the full optimization problem on the fly as requirements change, a capability not previously available in standard BO.

Optimizing modern recommender models still depends heavily on engineers manually iterating over architectural, objective, and training-strategy changes. While LLM-based agents can automate this trial-and-error process, allowing the LLM to both select modification directions and generate concrete hypotheses often leads to unstable search under limited experiment budgets. Inspired by the above challenge, we propose RecHarness, a Bandit-Routed Agentic Harness for automated recommender model optimization. RecHarness separates the optimization process into two steps: a bandit router selects the next modification direction according to historical validation feedback, while the LLM generates a concrete optimization hypothesis and executable code edit within the selected direction. To sustain long-horizon exploration, RecHarness uses a jump-basin mechanism to activate a structural-jump arm when local edits stagnate. Across multiple recommendation tasks, datasets, and model backbones, RecHarness achieves more stable performance improvements and uses limited trial budgets more effectively than LLM-reasoning search. During a 7-day online A/B test on a large-scale short-video advertising platform, the selected candidate improves ADVV by 2.084%, Revenue by 0.534%, and Exposure by 0.559%. Code is available at https://github.com/6lyc/RecHarness.

Automated heuristic design (AHD) with large language models (LLMs) has produced strong heuristics for combinatorial optimization problems (COPs). Yet existing frameworks optimize for average performance on a small fixed dataset and steer the search with "verbal gradients" distilled from scalar better/worse feedback. No single heuristic dominates across instance distributions, and scalar feedback tells the LLM whether a heuristic improved, but not where in the instance space or why. We propose MOSAIC, a grid-based framework that adversarially co-evolves problem instances and specialist heuristics inside a Quality-Diversity (QD) archive indexed by structural instance features. Instances evolve to expose weaknesses of the current heuristics, and heuristics evolve to eliminate them by specializing to the newly exposed regions. Each archive cell keeps a specialist heuristic, representative instances, and insights explaining what works in its region, forming a persistent memory that accumulates over the evolutionary search. For each heuristic pair sampled from distant grid regions, an LLM-guided evolutionary loop generates discriminative instances, and a decision tree identifies the feature-space regions where each heuristic wins. A reflection LLM then contrasts the two heuristics to produce multi-directional insights that persist in those regions and guide crossover and mutation. The archive is simultaneously a co-evolved benchmark of discriminative instances and a pool of region specialist heuristics, from which greedy selection extracts a compact complementary portfolio. Across COPs, test sizes, and LLM backbones, the portfolio consistently outperforms state-of-the-art LLM-based AHD methods, and the co-evolved instances attain higher feature-space coverage and stronger heuristic discrimination than evolutionary instance-generation baselines.

Large language models (LLMs) are increasingly used to solve complex problems by searching over program space, offering a general paradigm for scientific problems that can be naturally represented and solved as programs. Despite recent progress, identifying effective optimization directions for a candidate program remains challenging. By analogy with automatic differentiation, existing methods typically guide the search using a textual ``gradient'': a first-order update direction expressed as textual edits. Such gradients are inferred either from previously evaluated programs or from LLM-generated feedback on the implicit program-score mapping. However, these estimates become increasingly unreliable as the program--score mapping grows more complex, limiting their practical utility. We argue that explicit gradients are not essential for effective program optimization. Leveraging their prior knowledge, LLMs can propose plausible atomic edits directly from the current program, thereby enabling a zeroth-order optimization strategy. However, zeroth-order search suffers from a \textit{weakest-link effect}: when a bundle of edits is accepted or rejected as a whole, a single harmful edit can negate the benefits of all remaining edits. To address this issue, we introduce HERO, a program optimizer that prompts an LLM to generate diverse, non-overlapping atomic edits and then systematically selects and composes them into coherent program improvements using evaluator scores. We evaluate HERO across algorithmic problems, strategy games, the design of LLM-based agentic systems, and robotic path planning. Across these domains, HERO consistently discovers higher-scoring programs and converges substantially faster than prior LLM-based optimizers, while consuming fewer tokens.

Agent skills provide frozen large language model (LLM) agents with reusable procedural guidance, and recent work shows that such skills can be optimized with ground-truth (GT) feedback. Many applications, however, lack GT labels, task scores, rewards, or reliable task-specific evaluators. We therefore introduce Self-Supervised Skill Optimization (SSO), a comparative framework that learns a reusable skill from unlabeled task instances alone. At each step, SSO runs the current skill on an unlabeled batch, uses a subset of the resulting executions to generate complete skill probes, and runs the probes on the same batch. An LLM judge compares the resulting answers, trajectories, artifacts, or terminal states. A separate behavior extractor identifies behavioral differences without seeing the judge's decisions. SSO uses these decisions to aggregate evidence for and against the observed behaviors across instances. It then ranks the behaviors by the resulting evidence and renders a new complete skill from the highest-ranked behaviors. The update is accepted only if the new skill outperforms the current one on an unlabeled validation set. SSO outperforms existing GT-free prompt optimizers on both closed-ended and open-ended tasks. On closed-ended benchmarks, it approaches and sometimes exceeds the strongest GT-based skill optimizer without using any GT feedback.

Parent-order execution is a core problem in algorithmic trading, where the goal is to split a large order into smaller orders while reducing execution costs. Existing approaches either rely on pre-specified market assumptions that may not hold in practice, or require task-specific training that limits adaptability to new settings. To overcome these limitations, we present the first systematic study of large language models (LLMs) for parent-order execution. This extends the use of LLMs in finance from what to trade to how to execute. We propose PACE (Plan-Ahead Controlled Execution), a hierarchical framework that decomposes parent-order execution into long-horizon planning and short-horizon execution, requiring neither explicit market assumptions nor task-specific training. Experiments on Shenzhen Stock Exchange Level-1 data show that PACE outperforms TWAP, Almgren-Chriss, and learning-based baselines, exceeding the strongest baseline by 0.65 bps. Behavioral analysis reveals that LLMs make execution decisions differently from human investors: higher model confidence predicts better performance rather than worse returns, and the model trades earlier rather than procrastinating toward the deadline. These findings suggest that LLMs can complement human traders in execution decisions.

Combinatorial problems appear in numerous industrial applications. A common approach is to formulate these problems as declarative constraint models that can subsequently be compiled to and solved by a range of back-end solvers. Recent work shows that Large Language Models (LLMs) can produce correct models from natural language, but even a correct model can be expensive to solve because performance remains sensitive to modelling choices. In this work, we investigate whether LLMs can automate performance-oriented model reformulation. Inspired by Automatic Heuristic Design (AHD), we use an evolutionary framework in which an LLM proposes candidate reformulations that are verified and benchmarked against the user-defined baseline model. We compare AHD-adapted search strategies that control which prior attempts, instructions, and measured feedback enter each prompt. Existing retention strategies prioritize recency or performance, but do not explicitly diversify the context. To cover this gap, we introduce Profile-Diverse Retention (PDR), which applies Maximal Marginal Relevance (MMR) to instance-level runtime vectors to retain behaviourally diverse attempts. We systematically evaluate the strategies on eight CSPLib problems using validation-based final model selection. The results show that: (i) iterative reformulation can produce substantial held-out speedups; (ii) strategies that keep the retained context diverse outperform those that retain only recent or the fastest attempts; and (iii) validation-based selection improves the held-out speedup of every strategy.

Large language model (LLM) agents optimize the power, performance, and area (PPA) of register-transfer-level (RTL) designs by iterating over edits, synthesis, and PPA analysis, paying a dollar cost for every LLM call. Prior agents report the quality reached without its normalized cost, attribute that quality to an engineered cross-design memory, and hold the reasoning effort of every call fixed. We propose Ares with three corresponding innovations. (1) We introduce a normalized dollar cost per LLM call reported alongside the figure of merit (FoM), enabling fair comparison across effort levels and optimizers. (2) Using this accounting, we find the construction of the long-term memory matters little. An engineered memory brings no dependable gain over a plain concatenation of the same experience. (3) We instead adapt the per-call reasoning effort by escalating to deeper reasoning only once progress at a lower effort stalls, via a patience counter fit on 21 training designs, allocating reasoning where it pays rather than uniformly across all iterations. On three test designs unseen during training, the effort policy lowers the FoM by 23-27% where the best fixed effort reaches 16-23%, at equal normalized cost. Ares closes up to 83% of the gap from an LLM-drafted multiply-accumulate unit to its highly hand-optimized counterpart, and reaches a 25% deeper FoM than state-of-the-art Dr. RTL at 12% of its tokens.

In dynamic multi-mode project scheduling, activities have alternative execution modes and uncertain durations, while precedence relations and limited resources constrain their execution. Heuristic priority rules support fast online decisions, but their design requires substantial domain expertise. Genetic programming (GP) hyper-heuristics can automatically evolve such rules. Large language models (LLMs), meanwhile, provide a flexible interface for interpreting scheduling information and explaining decisions. However, zero-shot LLM decisions may lack domain knowledge, consume many tokens, and vary across repeated queries. GP-evolved rules therefore provide a potential source of scheduling knowledge for guiding LLM decisions. Unlike existing LLM--GP hybrids that use LLMs to support heuristic evolution, we transfer knowledge in the reverse direction, using knowledge extracted from high-quality GP rules to guide an online LLM decision maker. We extract knowledge from high-quality GP rules and inject it through Feature Selection, Feature Hint, Rule Reference, and Rule Follow. These mechanisms are evaluated in terms of scheduling performance, token consumption, decision stability, and the feature focus expressed in generated rationales. GP-derived guidance generally improves the unguided LLM, but its representation matters. Simplifying the decision context or supplying explicit decision logic is more effective than highlighting important features. Feature Selection offers the best token efficiency, whereas Rule Follow achieves strong performance at greater token cost. Guidance also improves decision stability and changes the features expressed in generated rationales.

Learning-to-optimize (L2O) methods accelerate repeated optimization by training models to predict solutions, warm starts, branching decisions, or other forms of solver guidance. A critical yet largely overlooked component of these pipelines is the feature function that maps problem instances to inputs for machine learning models. Existing L2O methods typically rely on hand-crafted features, making representation design manual and largely fixed across domains. We introduce FunL2O, the first unified framework for automating feature design through LLM-driven program evolution for L2O. In a FunSearch-style loop, an LLM proposes executable feature functions, while a fixed evaluation process retrains the original L2O model and measures downstream optimization performance. We evaluate FunL2O on linear and quadratic programming tasks involving solution prediction and warm-starting, as well as on mixed-integer optimization tasks using GNN-guided backdoor branching and Predict-and-Search. Across continuous and discrete optimization tasks and four LLMs, the evolved features consistently outperform hand-crafted representations. These results establish LLM-driven feature evolution as a general and effective approach to automating representation design in L2O.

Ascend C operator optimization is critical for NPU (Neural Processing Unit) inference performance but requires deep hardware expertise. While large language models (LLMs) have shown promise in automated CUDA kernel generation, the fundamentally different programming model of Ascend C introduces unique challenges that remain unexplored. In this paper, we propose AgenticCANN, a knowledge-augmented agentic evolution framework specifically tailored for automated Ascend C operator synthesis in low-corpus NPU environments. To overcome the severe platform knowledge deficit on unfamiliar hardware, AgenticCANN incorporates a knowledge-orchestrated generation system that delivers structured, multi-level domain insights across the development lifecycle to resolve the upstream feasibility bottleneck. Building on this foundation, it features a stage-adaptive agentic evolution strategy that dynamically aligns LLM interaction modes with specific generation and evolution phases, balancing high-exploration candidate discovery with high-convergence performance tuning. Extensive experiments on Huawei Ascend 910B across six operators spanning five pattern categories demonstrate that our method achieves 90 to 100 percent feasibility on elementwise and normalization operators, 56% on fusion operators, and up to 6.65$\times$ speedup on 1B Pangu model inference kernels. Further analysis reveals that knowledge injection monotonically improves feasibility from 57% to 86% on elementwise operators, demonstrating its general rather than operator-specific benefit.

Automated alpha mining has increasingly adopted large language model (LLM) agents for factor generation and iterative discovery. However, existing LLM-based systems often delegate both factor construction and search decisions to the agent itself, without an explicit exploration space or a principled mechanism for navigating that space. As a result, exploration remains largely implicit and difficult to control or optimize systematically. We introduce AlphaSchema, which constructs and explores a structured space of trading semantics for alpha mining. Each point in this space is a schema plan composed of Event, Context, Qualities, Direction, and Output, specifying the semantics of a candidate factor before implementation. AlphaSchema decouples exploration from implementation: an LLM translates selected schema plans into executable factors, while evaluated rewards are accumulated to learn a surrogate model over the semantic space. An iterative selection mechanism uses this model to balance global exploration, surrogate-guided exploitation, and local mutation. Experiments on the Chinese stock market show that AlphaSchema discovers factor pools with strong predictive and portfolio performance. Further analyses show that the semantic search process navigates diverse regions while increasingly allocating evaluations toward high-reward regions, and that implementations of the same schema plans by different LLMs exhibit comparable predictive quality, suggesting that alpha mining quality is largely robust to the choice of LLM within our framework.

The rapid development of the Internet of Everything (IoE) is accelerating the adoption of intelligent applications. However, the massive number of connected devices generates diverse and heterogeneous tasks, which pose increasing challenges for dynamic resource scheduling in IoE environments. Using their superior semantic understanding and reasoning capabilities, Large Artificial Intelligence Models (LAIMs) demonstrate significant potential to handle complex scheduling scenarios and improve resource utilization efficiency. This paper investigates a task-oriented LAIM-driven resource scheduling mechanism, which constructs a multidimensional scheduling decision model by integrating task semantics, network states, and constraint conditions. Furthermore, a task-oriented prompt generation method is designed to establish a deep association between task requirements and network state. In the proposed resource allocation scheme, an external evaluation and feedback module is incorporated to conduct real-time feasibility verification and performance evaluation of scheduling strategies, thus enhancing the robustness and adaptability of scheduling. Simulation results demonstrate that the proposed Large Language Model (LLM)-driven network architecture and resource allocation scheme achieve significant improvements in convergence speed, processing latency, and energy consumption, effectively enhancing IoE task responsiveness and resource utilization.

Oracle-limited molecular optimization gives reward only after a complete molecule is generated, while each rollout requires many local next-token decisions. This delayed-feedback interface makes molecular policy optimization myopic: an optimizer can learn that a molecule was good without knowing which intermediate actions made it good. We introduce Q-Steer, a rollout-time action-value steering primitive for molecular language models. Q-Steer uses an offline-trained and frozen prefix-action value scorer, PAVS-Q, that estimates the downstream reward of taking a candidate next token under a partial SMILES prefix, then adds a normalized value bonus to sampling logits. The optimizer update rule and online oracle budget are unchanged; the claim is fixed-online-oracle performance, not equal total compute. On PMO23 with a fixed 10,000-call online budget, complete factorial studies across two molecular language-model backbones and four optimizers show that Q-Steer improves mean valid-unique score in all eight backbone-optimizer cells, with positive macro mean-score gains between +0.033 and +0.049 and 18-20 task wins per cell. Mechanism controls show that action identity matters: prefix-broadcast values are nearly neutral, while shuffled action values harm performance. These results support Q-Steer as a reusable rollout-time action-value wrapper that improves average molecular optimization reward across optimizer families and policy backbones without changing the online oracle budget.

Multi-warehouse inventory allocation is typically formulated as a mixed-integer programming (MIP) problem, yet no single formulation consistently matches heterogeneous instance-level regimes induced by demand concentration, inventory imbalance, replenishment scale, service constraints, and forecast volatility. We study this issue as instance-wise operations research (OR) formulation selection, where each allocation instance is assigned to a solver-executable formulation from a candidate OR expert library. We propose a solver-guided large language model (LLM) framework for OR formulation selection, in which each OR expert corresponds to a MIP formulation encoding a distinct allocation priority. To train the selector, the framework first constructs balanced expert-conditioned supervised fine-tuning (SFT) records for schema learning, and then uses MIP solver evaluation on historical instances to convert solver-evaluated allocation-quality gaps into margin-weighted identity preference optimization (IPO) preferences and per-instance expert-score metadata for reward lookup during group relative policy optimization (GRPO) to assign rewards to sampled responses. Experiments on multi-warehouse inventory allocation instances from JD$\mathord{.}$com, one of China's largest e-retailers, demonstrate that GRPO substantially improves expert-selection accuracy relative to the SFT+IPO selector and, more importantly, produces higher realized allocation quality than both the preference-trained selector and the best fixed formulation. With GRPO, Hit Ratio@1 and Hit Ratio@2 increase from 21.45% to 50.42% and from 70.47% to 82.31%. The resulting selector achieves an allocation accuracy gain of 12.57 percentage points over the incumbent baseline, outperforming both the SFT+IPO selector and the best fixed OR expert, and reduces the gap to the ex-post oracle to 4.85 percentage points.

Text-space optimization adapts large language models (LLMs) by editing external natural-language artifacts rather than model weights, so the optimized artifacts remain inspectable and the model can be treated as a black box. However, most existing text-space methods keep evaluation fixed. On open-ended tasks, this can become a bottleneck: once the solver improves on the criteria a rubric measures, omitted dimensions remain invisible to the optimization signal. Simply evolving the rubric is also unreliable when updates are selected by the current solver's score, because apparent progress can come from making the rubric easier to satisfy. We introduce DecoEvo (Decoupled Co-Evolution), which co-evolves a solver skill and a rubric-generator skill under decoupled objectives without using gold rubrics during optimization. The solver skill is updated using criterion-level feedback, while the rubric-generator skill is revised through complementary audits of requirement coverage and response discrimination that are independent of aggregate solver score. This separation focuses generator updates on newly exposed solver weaknesses, reducing repeated emphasis on criteria the solver already satisfies. Under each benchmark's official evaluation, DecoEvo outperforms all compared methods across five benchmarks and three LLM backbones, yielding 2.8--5.0% relative gains over SkillOpt in the five-benchmark average.

Low-thrust trajectory optimization is a core technology in deep-space mission design. Indirect methods based on Pontryagin's Minimum Principle (PMP) offer rigorous optimality guarantees, yet their practical application faces three bottlenecks: (1) transversality conditions must be derived case by case for each constraint type; (2) different dynamics models require repeated code rewrites; and (3) shooting equations are highly sensitive to initial guesses. This paper presents HELIOS (Heuristic Engine for Low-thrust Interplanetary Optimization System), a trajectory optimization agent built around a large language model (LLM). Given a physical problem described in natural language, the system autonomously performs PMP symbolic derivation, SymPy verification, C++ shooting-code generation, and numerical solution without human intervention. Key innovations include: (1) a constraint-adaptive derivation framework that unifies arbitrary constraints into psi(x,p)=0 form and automatically generates stationarity conditions for free parameters (e.g., gravity-assist turning angle); (2) dynamics-adaptive four-module code generation supporting non-standard dynamics (solar sail, J2 perturbation) without modifying the underlying template; and (3) a general derivation rule set covering critical error-prone points in PMP derivation. Experiments on 11 progressive test scenarios show that HELIOS correctly derives and solves problems from simple rendezvous (8 variables) to multi-leg stay transfers (48 variables), gravity-assist trajectories (17 variables), and solar-sail minimum-time transfers (8 variables). The best compilation success rate reaches 100% (11/11). A multi-model comparison (8 open-source LLM backends, total scores 250-905) verifies the model-agnostic architecture and reveals a positive correlation between model scale and derivation capability.

LLM-based automated heuristic design (AHD) typically scores executable programs on complete instances or within fixed solver components. In large-scale routing problems, localized reconstruction reduces the size of each optimization task, but repair regions within the same incumbent can exhibit substantially different structures. One construction rule must therefore compromise across them. In this paper, we propose SpecAHD, a coupled bilevel framework for within-instance specialization. An upper-level search learns where to expose bounded repair regions, while a lower-level search evolves a complementary repertoire of executable heuristics for the induced repair tasks. The upper-level program determines the repair tasks seen by the lower level, while checked repair outcomes determine how upper-level programs are evaluated. The lower-level objective favors heuristics that perform well on average or solve tasks that the current repertoire handles poorly. For the repair tasks induced by a fixed upper-level program and a fixed lower-level candidate pool, this objective is monotone submodular, allowing greedy repertoire selection with a (1-1/e) approximation guarantee. Across four routing problems and multiple LLM backbones, SpecAHD reduces held-out objective cost by up to 57.7% against the strongest competing AHD baseline and outperforms the per-instance baseline envelope on most public instances.

Parent selection significantly affects exploration, exploitation, and complexity control in genetic programming (GP) for symbolic regression. It is unclear whether large language models (LLMs) can synthesize effective operators in a zero-shot setting without iterative meta-evolution. Here, zero-shot means that the model receives only the task description, with no reference operators or iterative feedback. In this work, we benchmark zero-shot synthesis of parent-selection operators across eight LLMs within a standard GP framework for symbolic regression. Each model receives the same natural-language prompt to generate a parent-selection operator, which is then evaluated in a standard GP framework with only the parent-selection operator replaced, while all other components and the evolutionary-search budget are held constant. For each LLM, ten independent zero-shot operators are evaluated on twelve OpenML regression benchmarks and compared against automatic lexicase and tournament selection baselines. Claude Sonnet4.6 and Gemini3.1 Pro stand out for consistently strong performance on both training and held-out test $R^2$. The strongest operator in our benchmark---a Kimi~K2.5 zero-shot synthesis---surpasses the automatic lexicase and tournament baselines in search effectiveness. These results suggest that zero-shot LLM synthesis is a viable approach to generating competitive GP selection operators. Analysis shows that many generated operators use semantics to guide selection, suggesting that LLMs can produce non-trivial search heuristics from the task description alone. We also examine the relationship between public LLM leaderboard rankings and GP performance. Widely used benchmarks, such as Humanity's Last Exam and SWE-bench Verified, strongly correlate with training $R^2$, while their relationship to held-out test $R^2$ is weaker and less clear.

Automatic feature engineering (AutoFE) for tabular data requires discovering informative transformations from a large program space. Existing approaches suffer from three limitations: classical methods rely on fixed operator libraries with limited expressivity, LLM-based methods generate proposals from static prompts without retaining search experience, and evolutionary methods use fixed migration policies that ignore task-specific cross-family transfer utility. We introduce TOPOFE, a framework that formulates AutoFE as graph-structured multi-island evolutionary program search. The transformation space is partitioned into semantically coherent families, each explored by an island through LLM-guided mutation and crossover. Each island maintains a Prompt Adaptation Memory that accumulates accept/reject feedback to steer proposals toward productive regions without parameter updates. To coordinate global exploration, TOPOFE dynamically learns a directed topology graph whose edge weights encode transfer utility between transformation families. Cross-island transfer is triggered by adaptive saturation detection and performed through LLM-mediated hybrid synthesis, enabling discovery of compositional feature programs that cannot emerge from isolated local search. Experiments on 29 tabular datasets show that TOPOFE consistently outperforms most state-of-the-art AutoFE methods on classification and regression tasks. Beyond predictive performance, TOPOFE produces feature sets with lower redundancy and higher representational coverage, while the learned topology graph acquires meaningful task-specific transfer structure correlated with downstream gains. The discovered feature programs transfer reliably across diverse predictors and LLM backbones, demonstrating that improvements arise from TOPOFE's structured search and adaptive coordination rather than backbone-specific generation capability.

Recent advances in large language models (LLMs) have enabled automated kernel generation and optimization, but most existing approaches rely on surface signals such as compilation feedback and profiling metrics. These signals reveal that a kernel is slow, but not why the backend compiler fails to realize a profitable optimization, especially on emerging accelerators such as NPUs. We therefore formulate kernel optimization as a progressive cross-layer diagnosis problem that links runtime symptoms to IR structure and compiler behavior before rewriting source. Based on this insight, we present our system, a compiler-grounded and hierarchical optimization framework for Triton kernels. the system escalates from lightweight pattern triage and profiling diagnosis to IR attribution and compiler-grounded analysis only when deeper evidence is needed, then proposes evidence-backed source-level rewrites. We implement the system on Triton for Ascend NPUs and evaluate it on 37 successfully converted entries from a standardized NPUKernelBench-derived Ascend 950 benchmark. Across these entries, the system attains a geometric-mean speedup of 4.35$\times$ and a median speedup of 2.73$\times$ from the initial to optimized Triton kernel; 22/37 exceed 2$\times$ and 13/37 exceed 5$\times$. The complete distribution ranges from near-baseline entries to large wins, motivating transparent reporting of the current system's scope and limitations.

Long-horizon embodied tasks require policies that execute many dependent actions before task success can be observed. Representing policies as executable control pro- grams (code-as-policy) enables their decision logic to be inspected and revised after rollout evaluation. Revised programs can then be executed and compared by rollout performance, framing policy improvement as execution-guided program search. Evo- lutionary methods driven by large language models (LLMs) provide a natural mecha- nism for this search by generating variants and selecting high-performing candidates. However, existing approaches primarily select among independently generated vari- ants and lack a sequential local improvement phase. We introduce MEMENTO, a memory-guided single-elite memetic framework for code-as-policy evolution. ME- MENTO first evolves a rollout evaluator that maps policy rollouts to scalar fitness and structured feedback metrics. Fitness selects accepted candidates and the next elite, while feedback metrics condition policy proposals generated by memory-guided hill-climbing, macro-mutation, and crossover. We evaluate MEMENTO on two long- horizon embodied domains: Robosuite Franka Tower-of-Hanoi manipulation and AI2- THOR household interaction. MEMENTO outperforms Eureka and REvolve, adapted as code-as-policy evolutionary baselines, in task success and generalization to held- out Robosuite object configurations and unseen AI2-THOR scenes. Ablations show that zero-shot generation and unevolved evaluators fail to solve either domain, and that removing policy-search branches reduces performance. Finally, we deploy the best-evolved Robosuite policy on a physical Franka robot, demonstrating the feasibil- ity of sim-to-real transfer of the evolved code-as-policy. Code, prompts, and videos are available at: https://github.com/sygkounas/MEMENTO.

The training efficacy of large language models (LLMs) is fundamentally constrained by the quality and composition of training data. Existing dynamic data scheduling methods face critical limitations in industrial-scale pretraining and supervised fine-tuning (SFT): data selection incurs prohibitive O(N) costs on terabyte-scale corpora, mixture optimization schemes introduce severe I/O bottlenecks or require training auxiliary reference models, and sample-level reweighting strategies rely on loss signals that conflate noise, difficulty, and novelty. We present DomainPilot, a domain-level loss-guided two-stage data mixture optimization framework. DomainPilot introduces token-level domain loss monitoring to capture per-domain learning dynamics during training without halting the data pipeline. Building on these signals, we propose a Scaling Law guided coarse optimization stage that fits domain-specific convergence curves and derives a principled prior for mixture adjustment. A subsequent Mixing Law guided fine optimization stage refines the mixture by modeling cross-domain interaction effects through controlled sweep experiments. The entire mechanism is realized via a patch-based architecture that injects domain-aware loss computation into existing training frameworks (e.g., MindSpeed/Megatron-LM) with only ~30 lines of framework-specific adapter code. We validate DomainPilot on the Qwen3-1.7B model during SFT. Compared to the original data mixture, our optimized mixture achieves improvements of +2% on MMLU-Redux, +1.8% on AIME24, +3.8% on LiveCodeBench v5, and +3.6% on BFCL v3, without increasing total data volume or training cost. These results demonstrate that domain-level training signals provide an effective, lightweight alternative to expensive data selection or auxiliary model training for mixture optimization.

Resolving Design Rule Violations (DRVs) in layouts entails an iterative loop of geometric edits and verification. We present DRC-Aid, a closed-loop agentic framework that automates local DRC repair by formulating it as verification-in-the-loop search. To constrain the combinatorial geometric repair space, a deterministic Rule Engine converts physical verification tool-reported violations into a bounded menu of geometric edits. An off-the-shelf Large Language Model (LLM) evaluates local geometric context to select edits from this menu, with budgeted depth-first search and backtracking. Immediate feedback from verification tools such as Calibre nmDRC/nmLVS enforces geometric compliance and guards against electrical-topology degradation, while a global Memory Bank prevents cyclic re-exploration. Evaluated on FreePDK45 layouts containing DRVs, DRC-Aid achieves DRC-clean, LVS-equivalent repairs in ~92.5% of cases with a ~98% total violation reduction, while residual cases yield partially repaired LVS-equivalent candidates. Under an identical search and verification infrastructure, LLM-based selection outperforms random (54.4%) and deterministic-heuristic (83.3%) policies, with the gap widening on cases with six or more violations.

Expensive simulation-driven design is widely used in engineering to identify requirement-satisfying designs with as few high-fidelity simulations as possible. Most existing efforts address this challenge by improving optimization algorithms under fixed formulations, yet the formulation itself shapes the search landscape by defining the objectives and constraints optimized by the solver. Recent LLM-based automatic problem formulation methods generate formulations from natural-language requirements, but they mainly focus on design-intent alignment and overlook whether the formulation induces an efficient search process. To address this limitation, we propose SHA-PF, a search hardness-aware LLM-based problem formulation framework. We find that a formulation is more likely to guide efficient search when it prioritizes rare samples with greater progress potential. Based on this finding, SHA-PF defines a formulation search objective guided by search hardness, scoring each candidate formulation according to the priority. SHA-PF then searches the formulation space under this objective through LLM-based generation, repair, and evolutionary refinement. Experiments on the real-world multi-objective benchmark and five expensive antenna design benchmarks show that the formulations discovered by SHA-PF require significantly fewer evaluations to reach the design requirements than other baselines.

Recent Large Language Models (LLMs) can produce and optimize complex code. We investigate the use of LLMs to generate and optimize code for large-scale sciences, focusing on radio astronomy and sustainability. The LOFAR telescope is currently being upgraded, significantly increasing the sky area observed, while simultaneously processing more data faster. However, this is expected to increase the computational requirements 40-fold. This upgrade thus critically depends on rigorous performance optimization of existing software and widespread adoption of accelerators. The code base is very large, making this a daunting task. We therefore investigate and demonstrate an AI-driven approach meant to assist developers in evaluating and optimizing their code, including porting to hardware accelerators. The LOFAR community is committed to sustainable solutions, and needs to achieve these improvements without increasing the energy budget. We thus need to optimize existing codes or port them to accelerators, while making sure that the optimization process itself is also energy efficient. This poses a challenge, since LLMs are energy-intensive. We therefore propose to use Small Language Models (SLMs) instead to limit environmental impact. In this paper, we show how to enhance SLMs through the use of agentic AI. We extend the SLMs in two ways to improve code generation quality and performance: first with a multi-sampling generation strategy and second with incorporating compiler feedback. We demonstrate that multi-sampling SLMs can match or surpass larger single-generation models with fewer computational resources and that feeding compiler output back into the SLMs leads to consistent improvements across all tested models. Our approach is generic, and can also use Retrieval Augmented Generation (RAG) as well as static and dynamic analysis tools in the code generation pipeline.