Large Language Model-Guided Optimization

Large language models (LLMs) have shown increasing promise in generating functionally correct register-transfer-level (RTL) hardware designs. Recent systems improve further through EDA-integrated reinforcement learning with syntax, simulation, and PPA rewards, but train a general RTL generator before deployment while test-time approaches search with a frozen policy. We instead perform reinforcement learning at test time, allowing the LLM policy to adapt to executable EDA feedback for the specific RTL problem at hand. We propose TTT-RTL, to our knowledge the first per-design test-time training framework that closes the loop between an LLM policy and an EDA pipeline for RTL optimization. TTT-RTL samples candidate implementations, verifies them through syntax checking and simulation, scores valid designs using synthesis-derived PPA product, reuses high-reward variants through a PUCT-indexed design-state pool, and updates the policy with an entropic policy-gradient objective. To stabilize policy updates under sparse or plateaued rewards, we introduce an adaptive KL-budget controller that adjusts the entropy constraint using reference KL, effective sample size, and reward saturation signals. On RTLLM v2.0 under Nangate 45nm, TTT-RTL reduces the geometric-mean PPA product by 65.1% over the reference, outperforming the strongest published frozen-policy agent baseline at 26.1%. On an industrial XuanTie C910 FPU leading-zero-anticipation unit under Sky130, TTT-RTL achieves a 59.4% ADP reduction, and ablations confirm that policy adaptation, state reuse, and KL-budget control each contribute. These results suggest that test-time training with executable EDA feedback can move LLM-based RTL generation beyond functional correctness toward physically optimized hardware.

Symbolic regression (SR) discovers compact mathematical expressions from data, yet recent LLM-based evolutionary methods remain sample-inefficient because they rely mainly on scalar feedback such as MSE. We identify a core limitation: existing methods conflate candidate proposal with search guidance, requiring the LLM to infer how to evolve an expression, diagnose its errors, and reuse past experience from a single score. To address this, we propose Deliberate Evolution (DE), an agentic framework that decouples symbolic generation from search control. DE guides LLM proposals with adaptive operators for search direction, analytical tools for structural diagnosis, and reflective memory for trajectory-level experience. Experiments on LLM-SRBench show that DE consistently outperforms representative LLM-based SR baselines across diverse scientific domains while using only 40% of the standard sample budget.

Trajectory optimization is a critical component for enabling safe and reliable autonomous operations in space exploration. As space missions increase in frequency, complexity, and scope, there is a growing need to rapidly formulate mathematically sound trajectory optimization problems that accurately reflect mission objectives and operational constraints. However, translating mission intent into tractable analytical formulations for trajectory optimization requires substantial domain expertise. This paper presents a framework that leverages large language models (LLMs) to translate natural language descriptions of mission requirements and constraints into executable trajectory optimization code and corresponding mathematical formulations. Experiments in spacecraft rendezvous scenarios demonstrate a high success rate in reconditioning a convex trajectory optimization problem from semantic mission requirements. Ultimately, this work highlights the potential of LLMs to bridge high-level intent and formal optimization models, enabling more flexible and efficient trajectory design of spacecraft.

Production inference increasingly targets a heterogeneous mix of accelerators. Agentic pipelines interleave reasoning, tool calls, and multi-agent coordination, each with distinct compute and memory profiles. For optimal efficiency, each stage should run on the accelerator best suited to it. This creates a systems challenge: each pipeline now requires high-performance kernels across a growing set of hardware backends and programming models. Writing these kernels by hand is time-consuming, demands deep low-level expertise, and does not scale as kernel complexity grows. Recently, Large Language Models (LLMs) have been leveraged for automatic kernel generation, but challenges in low-level code generation and cross-backend generalization persist. We present KForge, a cross-platform framework built around an iterative refinement loop driven by two collaborating LLM-based agents: a generation agent that produces and progressively refines kernels using compilation and correctness feedback, and a performance-analysis agent that interprets profiling data, from programmatic APIs to GUI-based tools, and emits recommendations that steer the next round of synthesis. The loop alternates between functional passes, which drive a candidate to correctness, and optimization passes, which close the performance gap to hand-tuned baselines. We evaluate KForge on two backends with very different baseline reference availability. On NVIDIA B200, KForge achieves a 2.12$\%$ improvement in end-to-end throughput compared to TensorRT-LLM on the gpt-oss-20b inference speed benchmark. On Intel Arc B580, KForge generates Triton kernels achieving a 5.13$\times$ geometric mean speedup over the faster of PyTorch eager and torch.compile on 37 GEMM + tail-ops workloads from KernelBench Level 2, primarily via operator fusion and mixed-precision execution.

AI-Driven Research Systems (ADRS) -- systems coupling LLMs with automated evaluation to discover algorithms, proofs, and designs -- are being optimized and adopted across domains, but the tools to analyze them have not kept pace. ADRS performance depends on component interactions that are poorly understood, expensive to explore, and (as we show) not well captured by standard convergence guarantees. These guarantees rely on structural assumptions that do not hold under the ADRS process we formalize. We introduce GAMBLe, a framework that decomposes ADRS behavior into four parameters (generator $G$, assessor $\mathcal{A}$, discovery mechanism $\mathcal{M}$, budget $B$) and one compositional object, the effective landscape $L_{\text{eff}} = \mathcal{A} \circ G$, which reveals that distinct generator-assessor pairs induce structurally different per-problem optimization landscapes. We exercise the framework on 760+ replicated runs (>46,000 iterations) spanning generators from single LLMs to dynamically-adaptive ensembles, mechanisms from greedy selection to co-evolutionary meta-search, and three NP-hard problems whose assessors range from continuous scoring to cliff functions. The experiments reveal no total ordering of generators or mechanisms: frontier models can underperform open-source alternatives and the simplest mechanism sometimes outperforms state-of-the-art meta-search. Results show that even under limited budgets (60 iterations per run), the right component choices can improve performance by 13-67% and search efficiency by 6-39x.

We consider LLM-based algorithm development through a case study on contractionorder optimisation for tensor networks with OpenEvolve. We pay particular attention to the choice of the LLM as well as design choices such as evaluation metric and test instances. Our results highlight both the promise of verifier-guided evolutionary coding agents for algorithm development/improvement and the continuing importance of evaluation, validation, and interpretation -- and corresponding challenges -- by the human scientist.

Large language models (LLMs) are increasingly used as heuristic advisors for black-box optimization, yet their suggestions and self-reported confidence are not necessarily calibrated to downstream objective values. This issue becomes more pronounced in multi-objective Bayesian optimization, where different objectives may require different expert knowledge and where an LLM expert can be useful for one objective but misleading for another. We study how to use LLM-generated expert priors in discrete multi-objective Bayesian optimization without blindly trusting them. We propose an objective-wise reputation-market mechanism that treats each expert-objective pair as a falsifiable prior source. Expert weights are updated online from observed objective feedback, discounted over time, and gated by market-level trust. We then introduce a decoupled counterfactual gate that can use the LLM prior without confidence, use it with confidence, or abstain from the LLM prior entirely. Across controlled synthetic stress tests and three molecule optimization benchmarks with \qwenflash{}-generated expert priors, we find that dynamic objective-wise calibration improves robustness over fixed LLM priors. However, raw LLM confidence is not reliably beneficial: on ESOL, confidence is positively correlated with prediction error; on FreeSolv, confidence can help; and on Lipophilicity, ignoring confidence remains strongest. Our fixed three-arm counterfactual gate improves over the first counterfactual variant on ESOL and FreeSolv, while an attempted margin portfolio exposes a useful negative result: margin selection should be acquisition-aware rather than based only on one-step prior error.

While Large Language Models (LLMs) have recently shown promise in Automated Heuristic Design (AHD), existing methods typically generate and evolve heuristics as a single operator or search strategy, limiting their ability to model strong coupling among multiple decision substructures in problems such as the Traveling Thief Problem (TTP) and the Traveling Purchaser Problem (TPP). In this work, we propose CoEvo-AHD, an LLM-driven dual-population co-evolutionary framework for automated heuristic design in coupled combinatorial optimization. Unlike prior methods that evolve individual heuristics in isolation, CoEvo-AHD leverages LLMs to co-evolve two closely related operator populations. A cooperative evaluation mechanism explicitly captures interactions between route and selection operators, while pairwise scoring and synergistic joint crossover help discover complementary operator logic for joint improvement across coupled decision subspaces. We further design a tool-invocation environment library that encapsulates frequently used core operations, such as local-search delta computation, into callable functions, enabling LLM-generated operators to use standardized interfaces instead of reimplementing inefficient and error-prone problem-specific loops. Experiments on TTP and TPP show that CoEvo-AHD automatically discovers cooperative heuristic combinations and achieves competitive solution quality against traditional heuristics.

Structure-based drug design increasingly employs LLM agents to iteratively refine ligands against a target pocket, yet a viable ligand must satisfy two often-conflicting objectives -- binding affinity and druggability -- which single optimization steps rarely improve together. To quantify this difficulty, we introduce two diagnostic metrics: the first measures how often a single edit improves both objectives, and the second measures how often a gain on one objective comes with a loss on the other. Applying these diagnostics to current LLM-agent pipelines exposes a consistent failure mode: the agent performs molecular editing without knowing how the pocket-ligand complex responds to local modifications, thus rarely achieving joint improvement. Inspired by medicinal chemists, who probe the pocket-ligand complex with controlled analog edits before choosing an optimization direction, we propose \textbf{PROBE}, an optimization framework built around edit-response probing. PROBE first decomposes the ligand into editable sites and builds a pocket-specific \textbf{site map} that flags where joint gains are plausible, where the two objectives are likely in tension, and where liability substructures should be changed; it then performs controlled probe edits whose responses are distilled into an \textbf{EditManual}. Guided by the site map and EditManual, PROBE runs an iterative multi-agent loop in which an affinity agent, a druggability agent, and a co-optimization agent jointly produce edits. On the CrossDocked2020 benchmark, PROBE achieves state-of-the-art performance and substantially mitigates the failure modes exposed by our diagnostics metrics.

GPU kernels are the workhorse of modern deep learning, and optimizing them (via evolutionary search or coding agents) usually requires repeated measurement on target hardware. While these measurements provide the ground-truth signal necessary for kernel search, they are costly, because each evaluation of a kernel requires compilation and repeated execution on a GPU. As improvements in LLM inference reduce the cost of writing novel kernels and LLM-driven searches scale to large search budgets, on-device evaluation becomes a bottleneck. To address this, we study how LLMs can serve as selective GPU surrogates for kernel evaluation, by forecasting the performance of proposed kernels. A useful surrogate should be accurate, and it should be selective, by knowing when it could be wrong, and deferring to the GPU. To evaluate surrogates, we measure whether their forecasts are accurate, calibrated, and practically useful for recovering fast kernels under limited GPU-measurement budgets. Next, we study whether reinforcement learning can improve forecast accuracy and confidence calibration. Our experiments demonstrate that LLMs can accurately forecast relative kernel performance, that their utility can be improved through reinforcement learning. Used inside a kernel search, the surrogate lets the search consider several times as many candidates under the same GPU evaluation budget, and that leads to finding faster kernels than an equal-budget baseline. These results suggest that LLMs can play a broader role in kernel optimization, by acting as virtual models of a GPU rather than solely as kernel generators for search.

Constructing production-quality machine-learned interatomic potentials (MLIPs) requires balancing accuracy, dynamical stability, and computational throughput under constraints that are not captured by a single training loss. We introduce MLIPilot, an auto-research framework in which tool-calling large language models propose hypotheses, edit MLIP training code, launch HPC jobs, and accept or revert changes using a fixed, physically constrained scorecard. We evaluate MLIPilot on MACE potential optimization using both commercial and open-weight LLM agents, including GPT-5.5, GPT-4.1, Mistral-24B, and Qwen3-32B. The benchmarks span molecular and periodic settings: a QM7-derived dataset for which we generated B3LYP/6-31G(d) energies and forces, and a Cu EMT dataset with periodic copper supercells labeled by ASE's Effective Medium Theory calculator. Across these benchmarks, the strongest agents move initially constraint-violating baselines to accepted models by discovering useful training strategies, including output normalization, loss-function changes, progressive training schedules, and model-capacity adjustments. These results suggest that LLM agents can serve as autonomous operators for scientific machine-learning workflows when their search is constrained by domain-specific validation criteria, shifting part of MLIP development from manual trial-and-error toward auditable, automated experimentation.

Large Language Models (LLMs) have demonstrated strong performance on general tasks, while often struggling to adapt to specialized domains without high-quality domain-specific data. Existing LLM-based data curation methods primarily rely on human-designed workflows, leaving it unexamined whether LLMs can autonomously execute an end-to-end data engineering pipeline for model specialization. We formalize Autonomous Agentic Data Engineering, a novel task designed to evaluate LLMs as autonomous data engineers that drive model specialization through end-to-end data curation. We frame data as an optimizable component and study agents that plan, generate, and iteratively optimize training data across multiple domains, guided by post-training performance improvement. Experiments show that autonomous LLM data engineers yield substantial gains, as GPT-5.2 constructs a training curriculum that improves a student model by 57.29%, entirely through iterative, agent-driven data adaptation. By illuminating both potential and bottlenecks, our study establishes autonomous data engineering as a measurable capability and charts a path toward agent-driven model specialization (Code will be released at https://github.com/zjunlp/DataAgent).

While Multi-Agent Systems (MAS) empower Large Language Models to tackle complex reasoning tasks through collaborative interaction, optimizing their dynamics remains a formidable challenge due to the discrete, non-differentiable nature of the computation graph and the sparsity of global supervisory signals. Existing black-box optimizers struggle to attribute trajectory-level failure to specific local components, resulting in inefficient, high-variance exploration. We argue that tractable MAS optimization needs structural inductive biases to disentangle error signals. We propose temporal and structural credit assignment, which decomposes the objective along two axes: (i) temporal credit, using state-space bottlenecks to identify critical rounds, and (ii) structural credit, using stationary role policies to isolate agent contributions. Leveraging these decomposed signals, we introduce a discrete, verbalized block coordinate descent algorithm for iterative refinement. Rather than indiscriminate global updates, it alternates between optimizing role prompts and aggregation protocols, using LLM-generated "proxy gradients" to target only the identified weak links. Across diverse reasoning benchmarks, our approach substantially reduces query complexity while improving performance, providing a principled and interpretable path toward self-improving MAS.

Large language models (LLMs) are increasingly used as generators in iterative neural architecture search (NAS), yet no formal convergence theory exists for this class of algorithms. We model iterative LLM-NAS as a parametric Cross-Entropy (CE) method over executable programs and prove six results: (1) iterative LLM fine-tuning on elite architectures is equivalent to the CE update restricted to the LLM parametric family; (2) expected architecture quality is monotonically non-decreasing across cycles; (3) elite-set probability converges to a fixed point at a geometric rate C_t >= 1-(1-rho_0)^t; (4) delta-based generation achieves a strictly higher valid-generation rate than full-code generation under a first-order Markov token-error model; (5) the MinHash-Jaccard novelty filter prevents mode collapse; (6) proxy reliability admits the closed-form rho_S = (6/pi) arcsin(rho_P(SNR)/2), yielding the practical diagnostic sigma^2_arch >> sigma^2_noise as a necessary condition for trustworthy proxy-based rankings. Testing against a 22-cycle, three-LLM, six-dataset experiment with 3,300 generated architectures confirms two predictions quantitatively, two at direction-of-effect level, and explains the proxy-reliability ceiling effect previously reported empirically but left unexplained.

Leveraging Large Language Models (LLMs) to automatically formulate and solve optimization problems from natural language has emerged as an efficient paradigm for automated optimization. However, existing methods still exhibit limited generalization: they are sensitive to superficial narrative variations, reuse experience mainly at the case level, and struggle to adapt to shifted or emerging problem types. We propose OptSkills, an archetype-centric skill learning and reasoning agent system for optimization modeling and solving. To improve robust generalization, our system clusters problems by their underlying archetypes rather than surface narratives. To improve in-distribution generalization, it explores diverse modeling paradigms and solver configurations within each cluster, then distills successful trajectories into reusable workflow-level skills. To improve out-of-distribution generalization, it refines existing skills or expands the skill library using newly obtained trajectories. Our system achieves a state-of-the-art micro-averaged accuracy of 68.27% on datasets encompassing diverse problem types and scenarios. In addition, on MIPLIB-NL, a highly challenging large-scale and high-dimensional benchmark, it achieves 26.91% accuracy, outperforming DeepSeek-V3.2-Thinking by 4.53%. After skill learning on Nano-CO, it reaches 72.79% on the OOD NLCO benchmark. Code and skills are available at https://github.com/fujiwaranoM0kou/OptSkills.

High-performance GPU kernels are essential for efficient LLM deployment, yet optimizing them remains expertise-intensive. Recent LLM-based code generation makes automatic GPU operator generation promising, but operator optimization remains a hardware-aware search problem. Existing LLM-based methods face a granularity mismatch: coarse hints are reusable but hard to execute, whereas detailed memories are actionable but enlarge the search space and obscure optimization bottlenecks. The key challenge is therefore to organize optimization experience at an appropriate granularity. To address this issue, this paper proposes HTAM (Hierarchical Transition-Attended Memory), a coarse-to-fine framework for LLM-based operator optimization. HTAM builds a two-level Hierarchical Transition Graph (HTG) to organize coarse global directions, detailed local strategies, and transition experience between optimization steps. During each evolution step, HTAM selects a global direction from the current state and recent optimization history, retrieves the corresponding local strategy memory, and uses it to guide concrete CUDA code generation. Experiments on the full KernelBench suite demonstrate that HTAM consistently improves correctness, fast-solution rate, and speedup over LLM-based baselines, while backend and Robust-KBench studies indicate transferable benefits from structured memory.

Large Language Models (LLMs) excel at understanding natural language but struggle with optimisation tasks involving multiple constraints and user-defined preferences, which commonly arise in domains such as robotics. We propose a hybrid reasoning approach in which LLMs externalise reasoning through code generation. Given a natural language problem description, an LLM generates Python code that encodes user-defined constraints and preferences as a preference-based Maximum Satisfiability (MaxSAT) problem, which is then solved by an exact MaxSAT solver. To ensure correctness, solutions returned by the model-generated code are independently verified for feasibility and optimality against a canonical MaxSAT encoding, allowing for different encodings and multiple optimal solutions. We evaluate our approach using both open-source and closed-access LLMs on three families of preference-based reasoning tasks, and compare it against direct-answer, chain-of-thought, and program-of-thought baselines using the same models. While these baselines rarely produce feasible solutions, the MaxSAT-based pipeline achieves substantially higher acceptance rates, in some cases exceeding 80%. Our results demonstrate that LLM-driven code generation combined with preference-based MaxSAT enables solver-verifiable optimisation with respect to generated encodings, and substantially improves correctness under independently verified reference semantics.

Parameterizing high-fidelity "digital twins" of batteries is a critical yet challenging inverse problem that hinders the pace of battery innovation. Prevailing methods formulate this as a black-box optimization (BBO) task, employing algorithms that are sample-inefficient and blind to the underlying physics. In this work, we introduce a new paradigm that reframes the inverse problem as a reasoning task, and present Battery-Sim-Agent, the first framework to deploy a Large Language Model (LLM) agent in a closed loop with a high-fidelity battery simulator. The agent mimics a human scientist's workflow: it interprets rich, multi-modal feedback from the simulator, forms physically-grounded hypotheses to explain discrepancies, and proposes structured parameter updates. On a systematically constructed benchmark suite spanning diverse battery chemistries, operating conditions, and difficulty levels, our agent significantly outperforms strong BBO baselines like Bayesian optimization in identifying accurate parameters. We further demonstrate the framework's capability in complex long-horizon degradation fitting tasks and validate its practical applicability on real-world battery datasets. Our results highlight the promise of LLM-agents as reasoning-based optimizers for scientific discovery and battery parameter estimation.

Modern tensor compilers such as TorchInductor deliver substantial speedups on mainstream models, yet face a systematic performance ceiling on long-tail workloads -- our profiling shows that 43% of real-world subgraphs experience end-to-end slowdowns under default compilation. While LLMs offer a path toward automated optimization, existing efforts focus on standalone kernel generation. We argue that pass generation -- where LLMs author structured graph transformations that integrate directly into compiler pipelines -- is the more appropriate abstraction. We propose PassNet, the first large-scale ecosystem for LLM-based compiler pass generation, comprising: (1) PassNet-Dataset, over 18K unique computational graphs from 100K real-world models; and (2) PassBench, 200 curated long-tail fusible tasks (comprising 2,060 subgraphs in total) evaluated under the Error-aware Speedup Score (ES_t) -- a metric unifying correctness, stability, and performance -- with layered integrity defenses against systematic LLM exploitation. Experiments reveal that PassBench is both highly discriminative and genuinely unsaturated: the best frontier model trails TorchInductor by 37% in aggregate, yet on individual subgraphs LLMs achieve up to 3x speedup over the same compiler -- indicating that the bottleneck is consistency, not capability. Fine-tuning a small model on merely ~4K PassNet trajectories yields a 2.67x improvement approaching frontier-model performance, demonstrating substantial headroom and validating PassNet as live training infrastructure for advancing LLM-driven compiler optimization. All data, benchmarks, and tooling are publicly available.

LLM-guided evolutionary search (Evolve systems) has reached state-of-the-art results on mathematical and combinatorial tasks, yet most existing systems report only the best of many runs and leave the run-to-run distribution undocumented. We ask how a fixed budget of LLM calls should be allocated, and how reliably a single run reaches the reported numbers. Sweeping the depth-breadth grid over five models and three tasks, we identify two empirical regularities: a fitness-compute envelope along which capability ordering largely collapses on effective FLOPs, and a bilinear depth-breadth fit with task-specific interaction; both are gated by model-task capability. Motivated by these regularities, we propose BaSE (Bandit-based Self-Evolving), a multi-armed bandit that allocates LLM calls across parallel trajectories. Without changing the model, prompt, or evaluator, BaSE improves mean fitness by 12.3% over the strongest island-protocol baseline across 8 (model, task) cells, with the largest gains on high-variance settings: a reliability gain from allocation alone.

Search has been proposed as an effective method for self-improving language models and agentic systems, both for post-training sample generation and for inference. However, widely used methods such as best-of-N sampling and tree search face two fundamental limitations: they are guided by sparse verification signals, and they construct candidates primarily through autoregressive expansion, restricting exploration to regions with substantial model probability mass. To address these, we propose Bidirectional Evolutionary Search (BES), a search framework that couples forward candidate evolution with backward goal decomposition. In the forward search, BES augments standard expansion with evolution operators that recombine partial trajectories to generate candidates that are difficult to obtain from a single model rollout. In the backward search, BES recursively decomposes the original task into checkable subgoals, producing dense intermediate feedback that guides forward search. We provide theoretical motivation showing that candidates generated by expansion-only search are confined to a narrow entropy shell while evolutionary operators can escape it, and that backward search can exponentially reduce the number of required samples to find a correct answer. Experiments show that on challenging post-training tasks where mainstream post-training algorithms fail to improve, BES enables consistent gains, and on three open problem solving benchmarks at inference time, BES outperforms existing open-source frameworks in both average and best-case performance. Code and trained models are available at https://github.com/Embodied-Minds-Lab/BES.

Automatic prompt optimization (APO) has driven significant gains in LLM-based agentic workflows. However, existing methods treat each task's prompt as a monolithic, instance-blind string optimized through global edits, producing brittle updates and preventing the reuse of learned sub-behaviors. We propose Prompt Codebooks (PCO), a novel compositional prompt optimization framework that recasts APO as discrete learning over a finite vocabulary of natural-language instincts - atomic, reusable instruction units. PCO organizes prompt-construction knowledge in a discrete codebook and routes each input to a small subset of entries via an LLM-based encoder; a generator composes them into a prompt for the frozen target model; a critic emits a structured verdict that decomposes by attribution into per-variable textual gradients, jointly training the encoder, generator, and codebook under a language-valued min-max objective. The resulting routing is per-instance: different inputs in the same task receive different instinct compositions, a regime structurally inexpressible under instance-blind methods. Across six benchmarks on Qwen3-8B and LLaMA-3.1-8B, PCO improves over zero-shot by up to +30.36 points, surpasses the strongest prior baseline (GEPA) by +3.34 on HotpotQA and +1.11 in aggregate, and reduces deployed prompt length by up to 14.1x versus MIPROv2 and 3.0x versus GEPA using only K=16 instincts.

LLM-based agents are increasingly used to generate GPU kernels, but they often struggle to determine when an optimization is sound because its required code state and dependencies are implicit in expert implementations. We introduce KLineage, which learns this missing "when" knowledge from expert kernels: instead of relying on forward rollouts, KLineage walks expert implementations backward through validation-gated simplifications and reverses each accepted step into a reusable optimization skill. Each skill records not only the optimization intent, but also when to apply the optimization technique, including where it applies in code, what conditions made it valid, what effect it has, and what failures its assumptions avoid. A downstream LLM materializes these skills on new code surfaces under the same compile/correctness/profile gate. This guidance on when to apply each optimization can help downstream models to generate higher-performance kernels. On five expert workloads across two NVIDIA architectures, these lineage-derived skills serve as an effective optimization curriculum, exceeding recent memory-based LLM-kernel baselines in both final kernel quality and optimization efficiency under the same fixed budget. We also demonstrate that the KLineage framework extends beyond NVIDIA GPUs to Ascend NPUs. Our code is publicly available at https://github.com/ict-agent/klineage.

Messenger RNA (mRNA) sequences as therapeutics require optimized design to ensure efficient translation, structural stability, and minimal immunogenicity. This study presents a two-stage in-silico framework that integrates deep learning and evolutionary computation for rational mRNA optimization instead of existing state-of-the-art models. In the first stage, a pretrained CodonTransformer (BERT-like Large Language Model) generates biologically coherent mRNA sequences encoding the target antigen. In the second stage, a genetic algorithm (GA) evolves these candidate sequences through codon-aware crossover and synonymous mutation guided by human codon usage preferences. Fitness functions for evaluation combined translation-related metrics (CAI, tAI, codon-pair bias), mRNA structural stability (local and global MFE via RNAfold, GC content), and reduced immunogenicity (CpG/UpA motif frequency). Over successive generations (38th, 40th, and 42nd), the GA improved (achieved CAI values of 0.73 to 0.74 and tAI values of 0.63 to 0.64) CAI and tAI by over 6% and codon-pair bias is high and consistent (0.97 ) and improved ribosomal accessibility at the 5' end, with an unpaired_30 fraction reaching 0.87; Global Minimum Free Energy (MFE) converged to a balanced range of -346 to -356 kcal/mol, achieving approximately 84% base-paired structural stability, and reduced immune-stimulatory motifs - lowering the average immune penalty to 27.3 in the final generation. Linear Design produces hyper-stable transcripts (MFE < - 2000 kcal/mol) that risk translation inefficiency due to extreme rigidity, and BiLSTM-CRF focuses solely on high CAI (0.96 to 0.98) without structural constraints, our framework achieves an optimal translation-stability equilibrium, highlighting the proposed BERT-GA framework as an effective, data-driven approach for the design and optimization of in-silico mRNA sequences.

Agent skills provide a lightweight way to adapt LLM agents to specialized domains by storing reusable procedural knowledge in structured files. However, whether downloaded from third parties or self-generated, these skills are often unreliable, incomplete, or outdated. Existing skill-evolution methods often address these deficiencies through heuristic reflections without an explicit optimization formulation. In this paper, we propose SkillGrad, a gradient-descent-inspired framework for optimizing agent skills. SkillGrad treats the skill package as a structured parameter to optimize in a gradient descent fashion: task executions provide trajectory-level loss evidence, automatic diagnoses then provide text-based gradients that indicate the correction directions. To stabilize optimization across iterations, a momentum agent accumulates recurring diagnostic patterns into a persistent memory overlay. Finally, an LLM-based patcher executes the parameter update by applying layer-aware edits to the skill package. Evaluated on SpreadsheetBench Verified and WikiTableQuestions, SkillGrad consistently outperforms training-based skill evolution baselines across two backbone LLMs, improving over the strongest training-based baseline by $6.7$ percentage points on average. Ablations further show that momentum and contrastive diagnosis both contribute to the final skill quality.

We present DEI: Diversity in Evolutionary Inference, a distributed Quality-Diversity (QD) search framework that assigns heterogeneous large language models (LLMs) as mutation operators across peer nodes communicating with non-blocking collective operations. Unlike homogeneous parallel search, which replicates a single model's inductive biases across all workers, DEI treats each LLM's distinct creative prior as a complementary source of behavioral novelty. Extending the Digital Red Queen framework with DEI, nodes share local optimal solutions at the end of each round to seed the next round's population. This creates cross-model adversarial pressure that drives robustness beyond intra-model self-play. Evaluated on the Core War domain, a competitive programming benchmark in which Redcode warrior programs battle inside a simulated machine, a four-node heterogeneous ensemble (GPT-5.4-mini, Claude Sonnet 4.6, GPT-5.2, and Claude Haiku 4.5) achieves 124 percent higher merged-archive QD-Score (45.90 vs. 20.46) and 28 percent higher coverage (80.6 percent vs. 63.0 percent of cells) than a single-node baseline at equal total LLM-call budget. The heterogeneous ensemble also outperforms an equally-budgeted homogeneous ensemble on QD-Score, coverage, and held-out solution generality across all four model families. These results provide the first empirical evidence that model diversity, not merely parallelism, is the key driver of gain in distributed LLM-based QD search.

Mathematical optimization is a powerful tool for structured decision-making across domains such as resource allocation and planning. Formulating optimization models faithful to reality, though, remains a significant bottleneck as it typically demands both domain expertise and optimization knowledge that are often scarce. Recent advances in large language models (LLMs) promise to bridge this gap, enabling the generation of candidate optimization models from natural language descriptions. However, there is no guarantee that any single LLM-generated model is reliable, and existing approaches that output only one model are therefore risky. In this work, we propose a novel algorithm that generates a portfolio of optimization models, designed to be robust to the limitations of LLMs. Our method exploits the observation that a single LLM can play two distinct roles $\unicode{x2014}$ as a stochastic generator and as a reasoning evaluator $\unicode{x2014}$ and proposes a unified framework that leverages both capabilities in a complementary manner. We provide theoretical guarantees showing that, as long as either the generator or the evaluator is well-aligned with human preferences, the portfolio is guaranteed to contain high-quality candidates, enabling a principled human-in-the-loop process in which a decision-maker can review multiple candidates before committing to one. We further validate our approach empirically, demonstrating strong performance across a range of optimization modeling tasks.

Large language models (LLMs) have improved Verilog generation from natural-language specifications, but most pipelines still treat generation as isolated sampling followed by functional checking. This is insufficient for practical RTL design, where useful Verilog must be correct, synthesizable, timing-conscious, and friendly to downstream hardware objectives. We present Verilog-Evolve, a feedback-driven framework for versioned Verilog refinement and cross-session skill evolution. For each task, Verilog-Evolve generates diverse minor candidates, evaluates them with executable feedback from functional simulation, Yosys synthesis, ABC timing proxy, and optional GEMM metrics, then promotes the best candidate into a major version under configurable scoring. To improve across tasks, the system maintains modular skill guidance, retrieves skills according to task and feedback context, and evolves candidate skills from logged histories through create/improve/skip decisions and verifier reports. Experiments on VerilogEval and mixed-precision GEMM tasks show that Verilog-Evolve improves final functional success and promotion stability while producing more downstream-friendly RTL under open-source synthesis, timing-proxy, and netlist-level GEMM objectives. Validation-gated skill evolution further improves GEMM downstream quality and achieves the best downstream score and GEMM held-out pass rate among the evaluated skill modes.

Customizing an LLM judge to a specific problem or domain often involves optimizing its prompt across multiple evaluation criteria simultaneously. Textual gradient methods automate this for a single judge criterion, however they produce natural-language critiques, not numerical vectors. Thus, the conflict-resolution toolkit of multi-task learning (PCGrad, MGDA) does not apply to this multi-objective textual gradient setting. We extend TextGrad to the multi-objective setting and test four decomposition modes of textual gradient optimizers by varying how much cross-objective information the loss, gradient and optimizer LLMs share. We find the gradient's task-focus drops by 59% (9.0 to 3.7 out of 10) when the gradient LLM must provide feedback on multiple criteria jointly. Separately, we observe that naively combining single-objective optimized instructions into a single prompt degrades Spearman rho from 0.305 to 0.220 (-0.085). These results identify two separable failure modes: optimization-time gradient dilution and inference-time instruction interference, which together constrain the design space for multi-objective judge optimization using textual feedback.

Despite the strong reasoning capabilities of large language models (LLMs), optimizing the execution efficiency of tensor programs remains challenging due to the need for precise, composable transformation decisions. Recent LLM-guided approaches frame tensor program optimization as an iterative decision process, but existing datasets provide only end-to-end optimized program pairs using token-inefficient representations, lacking verifiable step-level supervision and interpretability. As a result, LLMs struggle to make reliable single-step decisions in large combinatorial optimization spaces. We introduce Step-TP, a post-training dataset for tensor program optimization that provides grounded, atomic, step-level supervision with structured chain-of-thought (CoT) reasoning. Step-TP forms a closed reasoning loop over intermediate program states, enabling reliable multi-step optimization rather than outcome imitation. Its design is guided by four principles: (i) a token-efficient, verifiable intermediate representation (IR) that deterministically lowers to TVM TIR; (ii) atomic and composable optimization strategies that decompose complex trajectories into interpretable single-step decisions; (iii) structured CoT supervision coupled with explicit IR-to-IR state transitions; and (iv) strategy filtering to balance coverage while preventing shortcut exploitation. The dataset and implementation are available at a GitHub link, https://github.com/LIUMENGFAN-gif/StepTP.