Budget-constrained agentic search arises when an LLM agent must refine candidates under a small evaluation budget, because validation is expensive, generation requires multiple model calls, or both. In this regime, standard MCTS allocates budget poorly: exploration bonuses dominate at low visit counts, unpromising siblings are expanded before promising chains can deepen, and branching is independent of node quality. We introduce ExTS, a tree-search policy that treats expansion itself as a value-of-information decision. ExTS combines three mechanisms: discriminative reward shaping to separate candidates under narrow score distributions, a stochastic virtual child that estimates the value of creating a new branch from the parent's reward history, and quality-conditioned branching that expands only when a node's score justifies the budget cost. Across prompt optimization, code generation, molecular structure elucidation, and agentic workflow optimization, ExTS is competitive with or improves over task-specific tree-search baselines, with an average relative gain of +5.5% using a single fixed configuration. We further introduce pilot-run diagnostics that characterize what makes budget-constrained agentic search problems structurally different from one another, providing both understanding of the problem space and practical guidance for adaptation.
Au Kwok Chun, Abhigyan Acherjee, Amrutha Rao +4cs.AI cs.LG
A slew of recent works develop agents for solving research problems end-to-end, a paradigm increasingly referred to as autoresearch. Such agents have inspired large industry investment, motivated by their potential to automate time-consuming human labor and customize machine learning solutions for specialized applications. In this paper, we study the modeling pipeline at the core of these autoresearch systems and identify common failure modes when they are applied to tabular datasets: (1) they waste compute resolving the same bugs over and over again; (2) they often fail to tune hyperparameters even when they have a large remaining compute budget; (3) the tree-search algorithms that power them do not explore; and (4) they perform data analysis, mimicking the humans whose data they are trained on, but do not use that analysis to make downstream decisions. We explore targeted interventions and find that a global debug consultant that shares discovered runtime constraints across all branches of the search tree, prompt- and control-level enhancements, and refined tree-search algorithms successfully recover wasted compute. Our results show that large gains in autoresearch agent performance are achievable through agentic design alone, holding the underlying language model fixed.
Although agent skills equip LLMs with reusable procedural knowledge, manual maintenance suffers from high costs, unscalability, and misalignment. Real-world deployments thus require autonomous, on-demand skill evolution at test time, constrained by limited interaction budgets and a lack of training or validation sets. This setting introduces a severe sparse reward challenge, where outcomes conflate multiple latent failure causes. Under such ambiguity, existing methods that greedily refine a single incumbent skill are particularly vulnerable to an exploitation trap, allowing early misdiagnoses to exhaust limited trials along unproductive trajectories. To address this, we introduce SkillHEX, a closed-loop framework coupling hypothesis-driven self-verification with evidence-guided tree search. SkillHEX translates falsifiable failure hypotheses into executable tests, producing diagnostic evidence as dense reward without additional environment attempts. This evidence guides a search over persistent skill-revision branches, dynamically balancing the exploitation of supported edits with the exploration of plausible alternatives. Evaluated on 87 tasks from SkillsBench, SkillHEX outperforms existing self-evolving methods and achieves an average pass rate of 55.9% and 57.9% using GPT-5.3-Codex and Claude Opus 4.7 under a five-iteration budget, respectively.
Optimizing agentic workflows, such as retrieval-augmented generation (RAG) pipelines, requires navigating a combinatorial space of discrete component choices under tight evaluation budgets. Existing approaches - heuristic search, black-box optimization, and standard tree search methods - do not explicitly exploit the compositional structure of these workflows, leading to redundant computation and inefficient budget allocation. We introduce Agent-UCT (Agent-based Cost-Aware Upper Confidence Bounds Applied to Trees), a tree search algorithm that extends UCT with a reuse-aware regularization term derived from a bipartite prefix reuse graph. Agent-UCT biases selection toward branches that leverage previously materialized configuration prefixes, reducing redundant execution while maintaining effective exploration. Our framework, RAGSpace, unifies heterogeneous RAG components from LongRAG, LightRAG, and Self-RAG into a five-dimensional configuration space, enabling systematic cross-framework recombination. WTB (Workflow Test Bench) provides deterministic replay, content-addressable caching, and transactional consistency, ensuring that intermediate states are materialized once and reused across the search. Experiments on HotpotQA and UltraDomain demonstrate that Agent-UCT identifies configurations with the highest out-of-sample performance among the evaluated fixed framework presets. Under full-pool evaluation, bipartite prefix reuse reduces logical search cost by 73.6% relative to the no-prefix-sharing cost upper bound. Compared with full-pool evaluation, sampling-based evaluation further achieves a 4.2x wall-clock speedup. Agent-UCT, RAGSpace, and WTB together provide a unified framework for cost-aware, reproducible, and compositionally efficient agentic workflow optimization.
Large Language Model (LLM) agents have shown promise in multi-step planning tasks, but existing approaches like LATS (Language Agent Tree Search) and ReAct rely heavily on LLM inference during planning, leading to high computational costs and stochastic behavior. We present \textbf{GATS} (Graph-Augmented Tree Search), a planning framework that combines systematic UCB1-based tree search with a layered world model to eliminate LLM calls during inference while achieving superior planning performance. Our three-layer world model integrates: (L1) exact symbolic action matching, (L2) statistics learned from execution logs, and (L3) LLM-based prediction for unknown actions. On synthetic planning tasks with branching paths and dead-ends, GATS achieves \textbf{100\% success rate} compared to 92 % for LATS and 64\% for ReAct. On a comprehensive stress test spanning 12 challenging scenarios -- including coding workflows, web navigation, and long-horizon tasks -- GATS maintains \textbf{100\% success} while LATS drops to 88.9 % and ReAct to 23.9%. GATS requires \textbf{zero LLM calls per task} during planning (vs. 37 per task for LATS) and produces deterministic plans with zero variance across runs. Our results demonstrate that systematic search with learned world models can substantially outperform LLM-guided exploration for agent planning.
Scientific discovery can be formulated as an iterative search process over the space of hypotheses and experiments. Contemporary methods navigate this space using heuristics such as MCTS. These algorithms conflate the merit of a hypothesis with the quality of its experimental execution. A promising hypothesis with preliminary execution is therefore ranked below a modest hypothesis whose execution is refined. Moreover, prior methods prune the search logs as the search progresses because the accumulated history outgrows the context window. We propose Agentic Reasoning for Tree Search (ARTS), where we deploy a reasoning language model to navigate this space. The model inspects prior execution logs, diagnoses whether earlier failures arose from faulty implementations or bad hypotheses, and selects the hypothesis to build on next. To mitigate challenges with context length, ARTS uses test-time training to instill the knowledge of search tree in the model weights. Across 22 tasks from MLGym and MLEBench, we show that ARTS outperforms leading algorithms, with over 15.3% relative improvement in the normalized score. With test-time training we show that a Qwen3-4B agent can match performance with closed-source frontier models like Gemini-3 Pro and GPT o3-reasoning with upto 5x lower inference cost. We further observe that on partially observable RL tasks, the test-time trained Qwen3-4B scientist surpasses ARTS with the o3 scientist by rediscovering the human-best recurrent-memory solution that heuristic methods prune away.
Arbor is a multi-agent framework that introduces structured tree search as a cognition layer for autonomous agents operating in large, stateful action spaces. Prior autonomous optimization systems operate on isolated targets with stateless evaluation. Arbor instead maintains an explicit search tree of scored hypotheses that serves as the shared working memory across agents, evolving with every measurement, treating failures as diagnostic signal that reshapes subsequent exploration, and expanding as prior successes shift the bottleneck distribution. We validate Arbor on full-stack LLM inference optimization, a domain where achieving peak performance has historically required coordinated effort from engineering teams across the application, framework, compiler, kernel, and hardware stack. Arbor pairs an Orchestrator agent, which drives optimization by delegating to Domain Specialists across the inference stack, with a Critic agent that safeguards stability through root-cause analysis, introspection, and measurement validation -- a checks-and-balances architecture where neither agent can unilaterally drive the system. Agent capabilities are decomposed into hard skills (domain expertise) and soft skills (coordination protocols that determine how contributions compose), enabling fully autonomous multi-day campaigns. Arbor achieves up to 193% inference throughput-latency Pareto improvement over vendor-optimized baselines, while a single agent without the harness plateaus at +33% throughput improvement and crashes irrecoverably within hours. Arbor generalizes to multiple generations of hardware platform, and run-to-run variance is within 2 percentage points demonstrating that the method is hardware-agnostic and reproducible.
Counterfactual recourse aims to provide actionable feature changes that would alter an unfavorable decision made by a predictive model. In practice, affected individuals often benefit from multiple feasible alternatives rather than a single optimal explanation. A natural way to produce such alternatives is to prompt large language models (LLMs). However, prompting incurs a practical constraint: the number of LLM calls is often the dominant computational and economic cost. Together, the need for multiple alternatives and this cost constraint shift the problem from finding a single high-quality counterfactual to efficiently generating a set of oracle-validated counterfactuals under a fixed LLM-call budget. In this work, we study counterfactual recourse generation in the LLM-agentic setting as a fixed-budget search problem and propose Comp-MCTS, an agentic tree-search framework that maximizes the yield of unique, oracle-validated counterfactuals under this budget while maintaining favorable quantity--quality trade-offs. Comp-MCTS allocates the budget toward novel intervention directions via LLM-based proposal generation, oracle validation, and compression-guided pruning, in a training-free, oracle-only setting. Experiments on four real-world tabular datasets show that Comp-MCTS substantially outperforms single-candidate LATS-style baselines in the yield of unique, oracle-validated counterfactuals, and offers favorable quantity--quality--efficiency trade-offs against stronger multi-candidate variants: comparable or higher yield at similar or lower oracle-evaluation cost on three of four datasets, plus competitive proximity, sparsity, and novelty.
Shangheng Du, Xiangchao Yan, Jinxin Shi +11cs.AI cs.CL
Large language model (LLM) agents are increasingly applied to long-horizon tasks such as scientific discovery and machine learning engineering (MLE), where sustained self-evolution becomes a key capability. However, existing MLE agents suffer from inter-branch information isolation, memoryless search, and lack of hierarchical control, which together hinder long-horizon optimization. We present MLEvolve, an LLM-based self-evolving multi-agent framework for end-to-end machine learning algorithm discovery. By extending tree search to Progressive MCGS, MLEvolve enables cross-branch information flow through graph-based reference edges and gradually shifts the search from broad exploration to focused exploitation with an entropy-inspired progressive schedule. To allow the agent to evolve with accumulated experience, we introduce Retrospective Memory, which combines a cold-start domain knowledge base with a dynamic global memory for task-specific experience retrieval and reuse. For stable long-horizon iteration, we further decouple strategic planning from code generation with adaptive coding modes. Evaluation on MLE-Bench shows that MLEvolve achieves state-of-the-art performance across multiple dimensions including average medal rate and valid submission rate under a 12-hour budget (half the standard runtime). Moreover, MLEvolve also outperforms specialized algorithm discovery methods including AlphaEvolve on mathematical algorithm optimization tasks, demonstrating strong cross-domain generalization. Our code is available at https://github.com/InternScience/MLEvolve.