Large Language Model-Guided Optimization

Expensive optimization tasks are ubiquitous in real-world applications, demanding highly specialized solvers. While LLM-driven automated solver generation shows promise, current paradigms face three critical issues when tackling expensive optimization: factual hallucinations due to deficient domain knowledge, the frequent dismantling of previously established locally optimal structures during refinement, and the prohibitive evaluation costs alongside restricted generalization caused by executing on training instances. To address these issues, we introduce AutoSG, a fully automated workflow directly translating natural language prompts into executable customized solvers. AutoSG features three core innovations: a retrieval-augmented solver generation module strictly grounding code in verified literature; a one-step self-refinement operator introducing task-specific improvements while preserving critical structural components; and an instance-free Elo-based LLM-as-a-Judge evaluation mechanism rapidly establishing global rankings. Extensive evaluations across diverse expensive optimization tasks confirm AutoSG significantly outperforms human-designed state-of-the-art frameworks and existing LLM-generated solvers.

Large language models (LLMs) are increasingly used for optimization modeling and solver-code generation, yet practical operations research and optimization problems often require a harder capability: designing scalable algorithms that exploit problem structure and outperform direct formulation-and-solve baselines. Existing benchmarks are limited to small or simplified examples far below real-world scale and complexity. We introduce FrontierOR, among the first benchmarks to systematically evaluate LLM-based efficient algorithm design for realistic large-scale optimization problems. FrontierOR includes 180 tasks derived from methodologically diverse papers published in top-tier operations research venues, each with standardized instances and a hidden, expert-verified evaluation suite. We evaluate seven LLMs spanning frontier, cost-effective, and open-source models both in one-shot and test-time evolution settings. The results reveal that frontier models still struggle to move from executable formulations to efficient optimization algorithms: the strongest one-shot model outperforms Gurobi in only 31% of cases in both solution quality and computational efficiency, and even strong coding agents with test-time evolution achieve only 50% on selected hard tasks. FrontierOR establishes a practical evaluation platform for LLM-based optimization algorithm design, which enables future LLMs and agents to be systematically tested on whether they can move beyond correct formulation toward a feasible, high-quality, and efficient algorithm. Code and data are publicly released at https://github.com/Minw913/FrontierOR.

Natural language interfaces can greatly benefit the accessibility and usability of optimization modeling, and recent advances in large language models (LLMs) show promise in automatically translating textual problem descriptions into executable solver formulations. However, a key challenge for existing approaches is to ensure that the inferred formulation correctly implements the intended task, even if it may execute without errors. We introduce VeriSimpl, a solver LLM framework for robust natural-language-to-optimization formalization. Our approach is based on the idea of simplification-based verification, where the optimization solver is leveraged to generate simplified diagnostic queries about a candidate formulation to allow the LLM to tractably reason about the correctness of the formulation with respect to the task description. We present such simplification strategies along different dimensions with respect to problem constraints and decision variables, which allow the LLM to reason locally under fixed global contexts. Evaluations on a range of optimization benchmarks show how our approach provides consistent improvements in accuracy over existing methods, while also providing a novel high-precision self-verification signal.

Agent skills today are hand-crafted, generated one-shot, or evolved through loosely controlled self-revision, none of which behaves like a deep-learning optimizer for the skill, and none of which reliably improves over its starting point under feedback. We argue the skill should instead be trained as the external state of a frozen agent, with the same discipline that makes weight-space optimization reproducible. SkillOpt is, to our knowledge, the first systematic controllable text-space optimizer for agent skills: a separate optimizer model turns scored rollouts into bounded add/delete/replace edits on a single skill document, and an edit is accepted only when it strictly improves a held-out validation score. A textual learning-rate budget, rejected-edit buffer, and epoch-wise slow/meta update make skill training stable while adding zero inference-time model calls at deployment. Across six benchmarks, seven target models, and three execution harnesses (direct chat, Codex, Claude Code), SkillOpt is best or tied on all 52 evaluated (model, benchmark, harness) cells and beats every per-cell competitor among human, one-shot LLM, Trace2Skill, TextGrad, GEPA, and EvoSkill skills. On GPT-5.5 it lifts the average no-skill accuracy by +23.5 points in direct chat, by +24.8 inside the Codex agentic loop, and by +19.1 inside Claude Code. Transfer experiments further show that optimized skill artifacts retain value when moved across model scales, between Codex and Claude Code execution environments, and to a nearby math benchmark without further optimization. Code: https://aka.ms/skillopt

LLM-based agents for GPU kernel generation are advancing rapidly, yet their progress is fundamentally constrained by the benchmarks they optimize against. Existing benchmarks are poorly aligned with production inference frameworks: they evaluate kernels on a single GPU with synthetic inputs, ignore the surrounding compilation stack, and reward replicating known optimizations rather than discovering new ones. The resulting reward signals are misleading: agents learn to generate kernels that score well in sandboxes but introduce interface incompatibilities, compilation-stack conflicts, and silent correctness degradation when integrated into real systems. We introduce FastKernels, a kernel benchmark built around a minimal set of 46 representative architectures spanning 8 categories, whose kernels collectively subsume those of 96.2% (409/425) of HuggingFace Transformers architectures. FastKernels doubles as a minimalistic, production-grade inference framework that runs at parity with hardened systems such as vLLM and SGLang on mainstream LLM serving and substantially exceeds upstream references on under-served architectures; each task's interface mirrors the corresponding module in the state-of-the-art library for its architecture family, enabling direct deployment of optimized kernels into production codebases. Evaluating state-of-the-art kernel agents on FastKernels, we find that even the strongest agent achieves only 0.94$\times$ aggregate speedup over production baselines, with weaker agents at $0.78\times$ and $0.53\times$ -- confirming that benchmark-production misalignment is a critical bottleneck for the field. We release FastKernels as a stepping stone toward kernel agents whose benchmark gains translate directly into production throughput improvements. Code is available at https://github.com/Snowflake-AI-Research/fastkernels

Latent steering exploits internal representations of Large Language Models (LLMs) to guide generation, yet interventions on dense states can entangle distinct semantic features. In this paper, we investigate attention query activations as a high-fidelity site for precise control, hypothesizing that manipulating the attention mechanism itself offers sharper steerability than general state interventions. We introduce Prototype-Based Sparse Steering, a framework that applies Sparse Autoencoders (SAEs) specifically to query activations, to decompose them into interpretable features, then apply gradient-based optimization during inference to align the sparse representation with class prototypes of target behaviors. To validate this architectural insight, we first analyze the mechanism in Textualized Gridworld, a controlled environment for verifiable planning constraints. We demonstrate that optimizing sparse query features enables effective navigation of rigid planning requirements (i.e., safe vs. short paths), confirming the method's ability to satisfy objective rules. We then demonstrate the framework's versatility by training SAEs on a high-dimensional educational domain, where the framework steers the cognitive complexity of feedback (i.e., Bloom's Taxonomy). Our experiments establish that sparse query representations provide the necessary disentanglement for unified, interpretable control over both logical planning and stylistic nuance.

We explore the application of LLM-driven algorithm optimization to several common tasks in quantitative finance. MadEvolve, a general-purpose algorithm optimization framework inspired by DeepMind's Alpha-Evolve, was recently developed to optimize algorithms in computational cosmology. Here we demonstrate the utility of MadEvolve to optimize algorithmic trading strategies and alpha generation at the example of Bitcoin trading. On our simulation and backtesting setup, we achieve significant improvements on all tasks we considered, such as evolving feature sets for signal generation, optimizing separate components of the trading strategy, and jointly evolving the feature pipeline together with the execution strategy. Additionally, we compare our method to other agentic search approaches, specifically Claude Code, and carefully evaluate p-hacking probabilities on our simulation setup. Our findings strongly support the utility of AI-driven agentic and evolutionary algorithms for algorithmic trading and quantitative finance.

Drug discovery is a lengthy and resource-intensive process composed of multiple stages. Among these stages, lead optimization plays a critical role in transforming early hit compounds into viable drug candidates. This stage requires improving ADMET-related properties through subtle structural refinement while preserving key molecular substructures responsible for binding affinity to disease targets. Recent advances in artificial intelligence have shown promise in accelerating various aspects of drug discovery; however, most existing approaches to lead optimization rely on one-step molecular optimization, which fail to account for the long-term consequences of sequential design decisions. To address this limitation, we propose TRACE, a trajectory-aware, LLM-reasoning agent for molecular lead optimization that formulates tool selection as a sequential decision-making problem over action trajectories. Given a lead molecule and an optimization objective, TRACE makes trajectory-aware decisions over molecular optimization tools, enabling forward-looking refinement under structural constraints. Experiments on multiple ADMET optimization tasks show that our agent achieves higher optimization success, larger property improvements, and higher validity, while preserving molecular similarity compared to baseline models.

Recent LLM-guided evolutionary search methods have shown that iterative program mutation can discover strong algorithms, but they typically optimize each task independently, even when related tasks share reusable structure. We introduce Evolutionary Multi-Task Optimization (EMO) for LLM-guided program discovery, and propose EMO-STA (Shared-Then-Adapt), a two-stage framework that first evolves a shared archive of executable programs across a task family and then adapts selected shared candidates to each target task. Within EMO-STA, we explore multiple adaptation strategies, including warm-starting from the shared archive, adapting the best average shared program, and adapting the shared program that performs best on each target task. Across eight task families spanning continuous optimization, geometric construction, modeling, and algorithmic optimization, EMO-STA improves over matched-compute single-task evolution in most settings, with STA Best-Local providing the strongest in-distribution adaptation and STA Best-Shared yielding robust transfer to unseen tasks. Compute-allocation experiments show that allocating a substantial fraction of the family-level budget to shared evolution is consistently beneficial, with roughly balanced shared and adaptation budgets often being optimal. Beyond compute efficiency, we show that shared evolution can mitigate overfitting in low-evidence settings (e.g. few training data), including ARC tasks and time-series feature engineering, by favoring programs that generalize across all tasks rather than exploiting task-specific brittle artifacts.

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into the sampling or surrogate modeling pipeline, without fully leveraging their significantly lower evaluation cost compared to real-world experiments. To address this limitation, we propose LLM-Accelerated Bayesian Optimization (LABO), a framework that combines LLM predictions with experimental observations within a single BO loop. LABO employs a gating criterion to dynamically balance the reliance on LLM predictions versus actual experiments. By leveraging inexpensive LLM evaluations to broadly explore the search space and reserving costly real experiments only for regions with high uncertainty, LABO achieves more sample-efficient optimization. We provide a theoretical analysis with a cumulative regret bound that formalizes this efficiency gain. Empirical results across diverse scientific tasks demonstrate that LABO consistently outperforms existing methods under identical experimental budgets. Our results suggest that LABO offers a practical and theoretically grounded approach for integrating LLMs into scientific discovery workflows.

Large language models (LLMs) are highly sensitive to the prompts used to specify task objectives and behavioral constraints. Many recent prompt optimization methods iteratively rewrite prompts using LLM-generated feedback, but the resulting prompts often become longer, accumulate narrow sample-specific rules, and generalize poorly beyond the training distribution. We study this failure mode as prompt distributional overfitting and argue that it reflects a lack of representation control in discrete text-space optimization. We formalize this view through representational inefficiency, a dual-factor measure that decomposes prompt inefficiency into capacity cost and scope narrowness, attributing distributional prompt overfitting to their coupled growth during optimization. We propose TextReg, a regularization framework that realizes a soft-penalty objective through regularized textual gradients, combining Dual-Evidence Gradient Purification, Semantic Edit Regularization, and Regularization-Guided Prompt Update. Across multiple reasoning benchmarks, TextReg substantially improves out-of-distribution (OOD) generalization, with accuracy gains of up to +11.8% over TextGrad and +16.5% over REVOLVE.

Documentation has long guided computer system tuning by distilling expert knowledge into per-parameter recommendations. Yet such guides capture only what experts conclude, discarding how they reason. This fundamental gap manifests in three concrete deficiencies: documentation grows stale as software evolves, fails under heterogeneous workloads, and ignores inter-parameter dependencies. We propose shifting from static documentation to dynamic action for system tuning. We introduce PerfEvolve, which translates expert tuning methodologies into executable skills that equip LLM-based agents to perform version-consistency verification, workload-specific profiling, and multi-parameter joint optimization. Evaluated on PostgreSQL under TPC-C and TPC-H benchmarks, PerfEvolve outperforms state-of-the-art documentation-driven tuning baselines by up to 35.2%. The tool is available at https://github.com/ISCAS-OSLab/PerfEvolve.

LLM discovery and optimization systems are increasingly applied across domains, implementing a common propose-evaluate-revise loop. Such optimization or discovery progresses via context conditioning on received feedback from an environment. However, as modern LLM agents are increasingly complex in their structure, it is difficult to evaluate which components contribute the most, and when and how this exploration may fail. We answer these questions through three controlled experiments. Our findings: (1) In pure black-box optimization, LLMs act as greedy optimizers. (2) In zero-shot kernel generation, providing explicit input-size information has no measurable effect, models converge to the same kernel parameters regardless of size or temperature, as though the size instruction were invisible. Moreover, when tasked to perform kernel optimization for uncommon kernel sizes, performance sharply degrades regardless of the language used. (3) In feedback-loop kernel optimization, CUDA improves monotonically under iterative feedback, while TVM IR actively degrades, which demonstrates that kernel optimization degrades when models operate with low-density language. Our results conclude that LLMs in code optimization tasks highly depend on pretrained priors rather than provided feedback or agentic structure.

Can a single LLM-based optimization system match specialized tools across fundamentally different domains? We show that when optimization problems are formulated as improving a text artifact evaluated by a scoring function, a single AI-based optimization system-supporting single-task search, multi-task search with cross-problem transfer, and generalization to unseen inputs-achieves state-of-the-art results across six diverse tasks. Our system discovers agent architectures that nearly triple Gemini Flash's ARC-AGI accuracy (32.5% to 89.5%), finds scheduling algorithms that cut cloud costs by 40%, generates CUDA kernels where 87% match or beat PyTorch, and outperforms AlphaEvolve's reported circle packing solution (n=26). Ablations across three domains reveal that actionable side information yields faster convergence and substantially higher final scores than score-only feedback, and that multi-task search outperforms independent optimization given equivalent per-problem budget through cross-task transfer, with benefits scaling with the number of related tasks. Together, we show for the first time that text optimization with LLM-based search is a general-purpose problem-solving paradigm, unifying tasks traditionally requiring domain-specific algorithms under a single framework. We open-source optimize_anything with support for multiple backends as part of the GEPA project at https://github.com/gepa-ai/gepa .

Current neural architecture search (NAS) methods are often limited by their predefined, restrictive search spaces. While recent large language model (LLM)-assisted NAS methods enable open-ended search spaces, they often suffer from inefficient exploration due to biased or low-quality design ideas. To address these issues, we propose to semi-automatically structure model design knowledge to guide the search process. Our approach first defines a high-level structural template of architectural attributes. An LLM then populates this template by analyzing papers, creating a rich and diverse search space that embodies this structured design knowledge. To efficiently explore this vast space, we introduce FairNAD, using a multi-type mutation that enables broad exploration through mutation with fair idea sampling, Pareto-aware mutation, LLM-driven iterative mutation, and a fine-grained feedback loop. We demonstrate the effectiveness of FairNAD in discovering high-performing architectures that yield 0.84, 2.17, and 2.35 points improvement on CIFAR-10, CIFAR-100, and ImageNet16-120, respectively, compared to current state-of-the-art methods.

System prompts are a central control mechanism in modern AI systems, shaping behavior across conversations, tasks, and user populations. Yet they are difficult to tune when feedback is available only as aggregate metrics rather than per-example labels, failures, or critiques. We study this aggregate feedback setting as sample-constrained black-box optimization over discrete, variable-length text. We introduce ReElicit, a Bayesian optimization framework based on \emph{embedding by elicitation}. Given a task description, previously evaluated prompts, and scalar scores, an LLM elicits a compact, interpretable feature space and maps prompts into it. Leveraging a probabilistic Gaussian process surrogate, an acquisition function then selects target feature vectors, which the LLM realizes and refines into deployable system prompts. Re-eliciting the feature space as new evaluations arrive lets the representation adapt to the observed prompt-score history. We evaluate the setting using offline benchmark accuracy as a controlled aggregate proxy: the optimizer observes one scalar score per prompt and no per-example labels, errors, or critiques. Across ten system prompt optimization tasks with a 30 total evaluation budget, ReElicit achieves the strongest aggregate performance profile among representative aggregate-only prompt-optimization baselines. These results suggest that LLMs can serve as adaptive semantic representation builders, not only prompt generators, for Bayesian optimization over natural-language artifacts.

Optimization models developed by operations research (OR) experts are often deployed as decision-support systems in industrial settings. However, real-world environments are dynamic, with evolving business rules and unforeseen perturbations. In such contexts, end users should ideally re-optimize models to recover feasible and implementable solutions, often without access to the original model developers. This paper introduces an agentic re-optimization framework in which a large language model (LLM) acts as an OR expert, dynamically supporting end users through natural-language interaction. The LLM translates user prompts into structured updates of the underlying optimization model, selects suitable re-optimization techniques from an optimization toolbox, and solves the resulting instance to return implementable solutions. The toolbox leverages primal information, including historical solutions, valid inequalities, solver configurations, and metaheuristics, to accelerate re-optimization while preserving solution quality. The proposed framework enables interactive and continuous adaptation of deployed optimization models, reducing dependence on OR experts, and improving the sustainability of decision-support systems. Extensive experiments on two complementary large-scale real-world case studies demonstrate the effectiveness and scalability of the proposed framework. The first considers online supply chain re-optimization, where solutions must be generated rapidly while remaining close to the deployed plan, whereas the second focuses on offline university exam scheduling, where solution quality is prioritized over runtime. Results show that the toolbox-driven architecture significantly improves computational efficiency through primal-based and solver-aware re-optimization techniques, while the structured patch-based updates improve interpretability and traceability of model modifications.

Gaussian Process (GP) kernels are central to Bayesian optimization (BO), yet designing effective kernels for high-dimensional problems still relies on extensive manual engineering. Existing automated approaches struggle in high dimensions for two bottlenecks: their kernel search space is limited to additions and multiplications of base kernels, and LLM-based approaches require conditioning on raw observations, which becomes infeasible due to context-length limits and the difficulty of extracting meaningful patterns. We introduce \textbf{Kernel Discovery}, a LLM-driven evolutionary framework for high-dimensional BO that searches a broader kernel space beyond predefined composition rules and does not require conditioning on observations. Motivated by the observation that directly prompting an LLM to generate kernel code yields syntactically varied but functionally identical kernels, we adopt a two-stage approach: an LLM first proposes novel mathematical forms, then a second LLM call converts each form into validated, executable code. We also propose a leave-one-out continuous ranked probability score (LOO-CRPS) as a selection criterion that penalizes overfitted kernels. On five high-dimensional BO benchmarks, our method achieves an average rank of \textbf{1.2 out of 17}, outperforming competitive baselines. We further analyze the discovered kernels to identify which kernels lead to improvements in high-dimensional BO.

Vectorization via Single Instruction, Multiple Data (SIMD) architectures is a cornerstone of high-performance computing. To fully exploit hardware potential, developers often resort to explicit vectorization using intrinsics, as compiler-based auto-vectorization frequently yields suboptimal results due to conservative static analysis. While Large Language Models (LLMs) have demonstrated remarkable proficiency in general code generation, they struggle with explicit vectorization due to the scarcity of high-quality corpora and the strict semantic constraints of low-level hardware instructions. In this paper, we propose AutoVecCoder, a novel framework designed to empower LLMs with the capability of automated explicit vectorization. AutoVecCoder integrates two core components: VecPrompt, an automated data synthesis pipeline to inject domain-specific intrinsic knowledge; and VecRL, a reinforcement learning framework that aligns code generation with execution efficiency. AutoVecCoder-8B trained by this framework achieves state-of-the-art performance on the SSE and AVX subsets of SimdBench and, in some cases, generates implementations surpassing standard -O3 optimizations, effectively overcoming the inherent bottlenecks of traditional automated vectorization.

Scientific discovery is increasingly constrained by costly experiments and limited resources, underscoring the need for efficient optimization in AI for science. Bayesian Optimization (BO), though widely adopted for balancing exploration and exploitation, often exhibits slow cold-start performance and poor scalability in high-dimensional settings, limiting its applicability in real-world scientific problems. To overcome these challenges, we propose LLM-Guided Bayesian Optimization (LGBO), the first LLM preference-guided BO framework that continuously integrates the semantic reasoning of large language models (LLMs) into the optimization loop. Unlike prior works that use LLMs only for warm-start initialization or candidate generation, LGBO introduces a region-lifted preference mechanism that embeds LLM-driven preferences into every iteration, shifting the surrogate mean in a stable and controllable way. Theoretically, we prove that LGBO does not perform significantly worse than standard BO in the worst case, while achieving significantly faster convergence when preferences align with the objective. Empirically, LGBO consistently outperforms existing methods across diverse dry benchmarks in physics, chemistry, biology, and materials science. Most notably, in a new wet-lab optimization of Fe-Cr battery electrolytes, LGBO attains \textbf{90% of the best observed value within 6 iterations}, whereas standard BO and existing LLM-augmented baselines require more than 10. Together, these results suggest that LGBO offers a promising direction for integrating LLMs into scientific optimization workflows.

We present Lean Refactor, a plug-and-play retrieval-augmented agentic framework for multi-objective, controllable, and version-robust refactoring of Lean proofs. LLM-generated proofs are notoriously correct-but-verbose and brittle across library versions, yet existing refactoring works overlook three practical challenges: 1) Lean refactoring is natively multi-objective (proof length, compilation cost, and version compatibility are often in tension); 2) Lean repositories have fragile compatibility, whereas LLM releases are unaware of Lean/Mathlib versions; 3) Training-based pipelines require repeated fine-tuning with each new LLM release, scaling neither with model churn nor with Lean's release cycle. Lean Refactor steers a frozen agentic LLM with retrievals from a curated database of multi-objective refactoring strategies, each densely annotated with metadata such as supported Lean/Mathlib versions and expected compilation-cost reduction. Experiments show over $70\%$ token-level compression on competition benchmarks, over $20\%$ on research repositories, and up to $60\%$ compilation-time reduction, outperforming prior work and Claude Code. Version-filtered retrieval further improves compression on the target Lean version, and refactored miniF2F proofs exhibit stronger zero-shot version transfer to future Lean releases than their unrefactored counterparts.

Combinatorial optimization (CO) underlies decision-making from logistics to chip design, where infeasible solutions are operationally unusable and small quality gains translate into substantial economic value. Recent work uses large language models (LLMs) to automate solver synthesis: generating executable solver programs from natural-language specifications. However, existing tree-search and evolutionary agents refine candidate trajectories in parallel without explicit knowledge transfer, reintroducing the same constraint violations and converging on similar algorithm families. We introduce MEMOIR, a memory-guided tree-search framework with a two-level memory hierarchy: branch-local memory preserves execution-grounded refinement details within a branch as it iterates on a single algorithmic design, while global memory stores compressed algorithmic and failure-mode summaries across branches. A reflection step at branch termination distills these summaries, enabling cross-branch transfer without polluting future contexts with low-level debugging traces. Across seven CO problems spanning scheduling, routing, packing, and geometric design, MEMOIR achieves 96.7% solution validity (a 9.2 point gap over the strongest baseline) and improves the average normalized score by 7.3 points at matched per-method execution budget. Over three independent runs on four problems, MEMOIR's run-to-run validity standard deviation is more than an order of magnitude below that of every baseline we evaluated in this setting, suggesting that memory-guided exploration yields consistent improvements rather than reflecting sampling variance.

The integration of Large Language Models (LLMs) into evolutionary frameworks has established a new paradigm for automated heuristic discovery. Despite their promise, these methods typically search in the discrete space of program syntax, relying on stochastic sampling to navigate a highly non-convex optimization landscape. This work proposes a continuous heuristic discovery framework that shifts optimization to a learned latent manifold. We employ an encoder to map discrete programs into continuous embeddings and train a differentiable surrogate model to predict performance, enabling gradient-based search. To regularize the optimization trajectory, an invertible normalizing flow maps these embeddings to a structured Gaussian prior, where we perform gradient ascent. The resulting optimized latent vectors are projected through a learned mapper into soft prompts, which condition a frozen LLM to synthesize novel executable heuristics. We evaluate the proposed method on the Traveling Salesman Problem (TSP), the Capacitated Vehicle Routing Problem (CVRP), the Knapsack Problem (KSP), and Online Bin Packing (OBP). Empirical results demonstrate that continuous latent-space optimization achieves performance competitive with state-of-the-art discrete evolutionary baselines while offering a complementary methodological alternative for automated algorithm design. The implementation code is available at https://github.com/cheikh025/LHS.

Probabilistic forecasting of infectious diseases is crucial for public health but relies on labor-intensive manual model curation by expert modeling teams. This bespoke development bottlenecks scalability to granular geographic resolutions or emerging pathogens. Here, we present an autonomous system using Large Language Model (LLM)-guided tree search to iteratively generate, evaluate, and optimize executable forecasting software. In a fully prospective, real-time evaluation during the 2025-2026 US respiratory season, the system autonomously discovered methodologically diverse models for influenza, COVID-19, and respiratory syncytial virus (RSV). Aggregating these machine-generated models yielded an ensemble that consistently matched or outperformed the gold-standard, human-curated Centers for Disease Control and Prevention (CDC) hub ensembles out-of-sample. The system successfully navigated data-scarce "cold start" scenarios for RSV. Moreover, controlled retrospective ablations revealed that optimizing log-scale distance metrics prevents reward hacking, while an automated judge-in-the-loop ensures structural fidelity to complex scientific theories. By autonomously translating epidemiological theory into accurate, transparent code, this framework overcomes the modeling labor bottleneck, enabling rapid deployment of expert-level disease forecasting at unprecedented scales.

We present a case study for how AI coding systems can be used to generate novel scientific hypotheses. We combine a generic coding agent (Google's AntiGravity) with an LLM-driven tree search algorithm (Empirical Research Assistance / ERA) to autonomously generate high-efficiency three-dimensional photovoltaic (3DPV) structures that overcome losses limiting flat solar panels at mid-latitudes. These structures operate by presenting favorable angles to the sun throughout the day, and for illustrative purposes we focus on optimizing performance for a single solar day. Our workflow begins by using AntiGravity to reproduce calculations \cite{bernardi2012solar} showing that 3DPV can have energy densities much higher than stationary flat PV panels. We use these initial designs as the starting point for large scale tree search, where we seek improved solutions and score them for their diurnal yield. The initial tree search leads to nominally more efficient solutions, yet they are caused by algorithmic reward hacking, arising from non-physical design features such as structurally levitating disconnected tiers and exploitations of the discretizations in the optics solver. To counteract this, we develop a workflow where the coding agent iteratively patches the physics engine with constraints to eliminate reward hacking. With reward-hacking eliminated, ERA discovers a series of designs with various constraints and improved performance, including optimal designs with different fixed collector areas, optimizing zenith tracking and avoiding self shadowing. Combining coding agents with tree search (ERA) provides a powerful platform for scientific discovery, for problems whose solutions can be empirically evaluated with a score function.

The physical resource block (PRB) allocation in Radio Access Networks (RANs) traditionally relies on case-by-case manual problem construction or, more recently, learning-based artificial intelligence (AI) methods. However, the sixth-generation (6G) RAN environments confront unprecedented service diversity and exponential dynamics, featuring volatile fluctuations in active base stations (BSs), user scale, and stringent Quality-of-Service (QoS) requirements. Faced with such conditions, both manual models and standard AI algorithms remain fundamentally rigid, lacking the flexibility to adapt and self-evolve. To provide a one-size-fits-all solution, we propose treating the PRB allocation problem as an Optimization-as-a-Service (OaaS) provided by a large language model multi-agent (LLM-MA) system. This fundamentally reshapes RAN resource allocation by utilizing agents to dynamically construct optimization problems and automatically determine objectives tailored to real-time scenarios. Our closed-loop architecture, integrating scene understanding, objective generation, solver, and reflection agents, enables context-aware, self-correcting formulation. To eliminate the computational latency of iterative reflection, we introduce a one-shot reflection distillation mechanism, training a lightweight student model to directly predict refined objective parameters. We theoretically bound the performance gap of this one-shot policy. Experimental results demonstrate our framework achieves near-optimal resource allocation with ultra-low inference latency.

Toward recursive self-improvement, we investigate LLM agents autonomously designing foundation models beyond standard Transformers. We introduce a dual-framework approach: AIRA-Compose for high-level architecture search, and AIRA-Design for low-level mechanistic implementation. AIRA-Compose uses 11 agents to explore fundamental computational primitives under a 24-hour budget. Agents evaluate million-parameter candidates, extrapolating top designs to 350M, 1B, and 3B scales. This yields 14 architectures across two families: AIRAformers (Transformer-based) and AIRAhybrids (Transformer-Mamba). Pre-trained at 1B scale, these consistently outperform Llama 3.2 and Composer-found baselines. On downstream tasks, AIRAformer-D and AIRAhybrid-D improve accuracy by 2.4% and 3.8% over Llama 3.2. Furthermore, AIRA-Compose finds models with highly efficient scaling frontiers: AIRAformer-C scales 54% and 71% faster than Llama 3.2 and Composer's best Transformer, while AIRAhybrid-C outscales Nemotron-2 by 23% and Composer's best hybrid by 37%. AIRA-Design tasks 20 agents with writing novel attention mechanisms for long-range dependencies and high-performing training scripts. On the Long Range Arena benchmark, agent-designed architectures reach within 2.3% and 2.6% of human state-of-the-art on document matching and text classification. On the Autoresearch benchmark, Greedy Opus 4.5 achieves 0.968 validation bits-per-byte under a fixed time budget, surpassing the published minimum. Together, these frameworks show AI agents can autonomously discover architectures and algorithmic optimizations matching or surpassing hand-designed baselines. This establishes a powerful paradigm for discovering next-generation foundation models, marking a clear step toward recursive self-improvement.

Modern quantitative trading increasingly relies on systematic models to extract predictive signals from large-scale financial data, where alpha factor discovery plays a central role in transforming market observations into tradable signals. Recent LLM-based methods have shown promise in automating factor generation, but most of them still rely on prompt-level generation--evaluation--feedback loops for iterative optimization. As the loop becomes longer, repeatedly appended historical candidates and feedback can cause context explosion, increase inference cost, dilute useful information, and introduce feedback drift. Moreover, these methods often depend on very large LLMs whose stable generation preferences may lead to structurally similar expressions, redundant candidates, and search stagnation. To address these limitations, we propose \textsc{QuantEvolver}, a self-evolving alpha factor discovery framework based on reinforcement fine-tuning. Instead of accumulating feedback in the prompt, \textsc{QuantEvolver} converts executable quantitative evaluation into policy updates, enabling a Miner LLM to internalize historical optimization experience through parameter learning. Specifically, \textsc{QuantEvolver} constructs high-quality seed factors, builds diverse seed--time-window training tasks, generates executable Factor DSL expressions, evaluates them through Regime Backtest, and optimizes the Miner LLM with Diversity-Complementarity Reward. During training, high-quality factors are continuously accumulated in a Mined Factor Database, which serves as the final discovered factor library. Extensive experiments on three realistic market benchmarks demonstrate the effectiveness of \textsc{QuantEvolver}, which consistently improves the primary evaluation metric of each task over existing LLM-based alpha factor discovery baselines, produces higher-quality and more complementary factor pools.

Online OS tuning can improve long-running services, but existing controllers are poorly matched to live hosts. They treat scheduler, power, memory, and I/O controls as black-box variables and optimize a scalar reward. This view ignores cross-knob policy structure, breaks down when application metrics are unavailable, and can send a running service into degraded regions that persist after the bad setting is removed. We present TuxBot, a host-side framework for steady-state OS tuning with bounded language-model guidance. TuxBot turns knob schemas, telemetry, current configuration, recent action--response history, and retrieved prior runs into a compact decision context. A fast loop proposes low-latency updates, a slower loop periodically revises the search strategy, and every proposed change passes through typed validation before reaching kernel or sysctl interfaces. This lets the controller reason about OS-control meaning and indirect performance signals while keeping model cost, latency, and authority constrained. We evaluate TuxBot on 13 live workloads from five benchmark suites while tuning up to 41 Linux parameters. Across the suite, TuxBot improves stable-phase performance by 72.5% over default settings and by 153.3% relative to the strongest non-LLM baseline. A 30-window session costs about $0.20 in model calls. With only host-level metrics, TuxBot still outperforms baselines given direct application objectives by 93.7 percentage points, while avoiding severe degraded regions reached by structure-blind exploration.

Many optimization problems are solved repeatedly on instances drawn from the same underlying distribution. In this setting, a system can begin with a general-purpose solver and use experience from previous instances to learn a cheaper way to solve future ones. We formalize this as \emph{distribution-aware programming}: samples from an unknown deployment distribution are used to produce executable solver code whose quality and runtime generalize to new instances. A simple analysis shows how sample access interpolates between distribution-oblivious and distribution-informed algorithm design, and when the offline cost of specialization is recovered through lower deployment cost. We instantiate this framework with an LLM agent that proposes structural hypotheses, analyzes training instances, and synthesizes specialized solver code; the LLM is used only before deployment. Across $21$ structured combinatorial-optimization distributions, the synthesized solvers achieve high quality while often replacing generic search or optimization with smaller distribution-specific computations. Against released PACE competition solvers, our method remains competitive while using substantially less runtime: $75$--$125\times$ less on PACE 2025 Dominating Set, $80$--$96\times$ less on Hitting Set, and more than $34{,}000\times$ less on the PACE 2024 OCM exact track. More broadly, the results suggest using AI not only to solve optimization problems, but to learn how recurring distributions should be solved.