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Nov 3

AgentFold: Closed-Loop Agentic Search for Protein Folding Model Design

Scientific LLM agents have shown promise in literature reasoning, tool use, and experiment planning, but it remains unclear whether they can autonomously improve large, tightly coupled scientific machine-learning systems through executable code changes and computationally expensive validation. We study this question in protein folding, where progress requires coordinated architectural modifications, multi-objective evaluation, and domain-aware interpretation. We present AgentFold, a multi-agent framework that formulates folding-model development as a closed-loop search over executable code variants. Starting from ESMFold, AgentFold proposes hypotheses, implements and debugs code-level modifications, evaluates model variants, analyzes experimental outcomes, and stores both successful and failed interventions in structured memory. An MCTS-style policy allocates computational resources across high-scoring search branches. On an engineering-scale protein-folding codebase comprising more than 2,000 lines of code, AgentFold explores approximately 80 model variants using approximately 5,000 GPU-hours and 170 million LLM tokens. Under a matched computational budget, AgentFold improves the best lDDT by 7.5% over independent Codex proposals and outperforms a random-search control. Beyond model improvement, the resulting intervention traces reveal recurring empirical design patterns: stable gains tend to arise from early, soft, learnable priors and gated refinement, whereas direct geometric perturbations and geometry-conditioned feedback often destabilize training. The code and experimental resources are publicly available at https://github.com/lmqfly/AgentFold.

  • 12 authors
·
Aug 27

LongSeeker: Elastic Context Orchestration for Long-Horizon Search Agents

Long-horizon search agents must manage a rapidly growing working context as they reason, call tools, and observe information. Naively accumulating all intermediate content can overwhelm the agent, increasing costs and the risk of errors. We propose that effective context management should be adaptive: parts of the agent's trajectory are maintained at different levels of detail depending on their current relevance to the task. To operationalize this principle, we introduce Context-ReAct, a general agentic paradigm for elastic context orchestration that integrates reasoning, context management, and tool use in a unified loop. Context-ReAct provides five atomic operations: Skip, Compress, Rollback, Snippet and Delete, which allow the agent to dynamically reshape its working context, preserving important evidence, summarizing resolved information, discarding unhelpful branches, and controlling context size. We prove that the Compress operator is expressively complete, while the other specialized operators provide efficiency and fidelity guarantees that reduce generation cost and hallucination risk. Building on this paradigm, we develop LongSeeker, a long-horizon search agent fine-tuned from Qwen3-30B-A3B on 10k synthesized trajectories. Across four representative search benchmarks, LongSeeker achieves 61.5% on BrowseComp and 62.5% on BrowseComp-ZH, substantially outperforming Tongyi DeepResearch (43.2% and 46.7%) and AgentFold (36.2% and 47.3%). These results highlight the potential of adaptive context management, showing that agents can achieve more reliable and efficient long-horizon reasoning by actively shaping their working memory.

  • 6 authors
·
May 5