AI for Research (AI4Research) leverages AI to automate and improve scientific workflows. While experimental design is a critical stage of the research process, prior work has focused primarily on code implementation and execution, overlooking the importance of this stage, and no benchmark exists to evaluate AI's ability to conduct systematic experiment design.
arXiv:2608. 03501v1 Announce Type: new Abstract: AI for Research (AI4Research) leverages AI to automate and improve scientific workflows.
arXiv:2607. 29626v1 Announce Type: new Abstract: As LLMs evolve from code completion systems into autonomous scientific agents, evaluating their ability to conduct experiments has become increasingly important.
arXiv:2606. 22678v2 Announce Type: replace-cross Abstract: Agentic coding harnesses - such as Agent-Skills, Superpowers, and Agent-Rigor - are increasingly deployed to augment underlying LLMs for real-world software engineering tasks.
arXiv:2608.31076v1 Announce Type: cross Abstract: Autonomous scientific research agents are increasingly applied to end-to-end scientific workflows, including literature review, data analysis, experi...
Autonomous scientific research agents are increasingly applied to end-to-end scientific workflows, including literature review, data analysis, experimentation, and report generation. However, open-end...
The paper introduces MADA, a Large Language Model–powered multi‑agent framework that coordinates specialized agents—Job Management, Geometry, and Inverse Design—to automate complex design workflows on high‑performance computing systems. In the context of Richtmyer–Meshkov Instability suppression for Inertial Confinement Fusion, MADA iteratively refines designs by launching ensemble simulations, generating meshes, and proposing new designs based on simulation outcomes, achieving improved suppression with minimal manual effort. The framework demonstrates how coordinated reasoning, simulation, and specialized tools can be scaled for rapid, automated design exploration.
La Agente ’Optima is an agentic framework that builds and manages Bayesian optimization campaigns for self‑driving laboratories, separating large language model reasoning from campaign execution. It maintains a persistent optimization state, allowing consistent repetitive loops and auditable decisions, and only returns control to the agent when interpretation or revision is needed. In tests on digital discovery tasks and physical platforms, it corrected measurement failures, improved yields, and recommended formulation changes, outperforming human‑directed campaigns in cost and material usage.
arXiv:2606. 25207v1 Announce Type: new Abstract: Hyperparameter Optimization (HPO) is essential for maximizing machine learning model performance, and its core challenge is sample efficiency: finding strong configurations within a limited budget.
CompMat-Bench is a new benchmark comprising 94 tasks drawn from recent computational materials science studies, designed to evaluate AI agents on realistic research steps without requiring costly simulations during testing. The benchmark pre‑reproduces inputs and outputs to provide ground truth, allowing agents to be graded with fixed rules rather than an LLM judge. It supports both single tasks and multi‑step workflows, with varying levels of methodological guidance, and shows that while agents can achieve high pass rates on individual tasks, performance drops in longer workflows or with reduced guidance, often due to scientific rather than software errors.
The paper introduces Strategy Accumulation and Guided Execution (SAGE), a two-stage framework that makes automated fine-tuning of large language models cumulative. In the first stage, a multi-agent pipeline uses Monte Carlo Tree Search to explore training strategies while a Distillation Agent records task-specific insights and cross-task confidence scores into a structured repository. In the second stage, SAGE retrieves relevant experience from this repository to guide training on new tasks, achieving a 12.4‑percentage‑point improvement over a baseline pipeline without accumulated experience on nine unseen tasks.
AgentFold is a multi‑agent framework that treats protein‑folding model design as a closed‑loop search over executable code variants. Starting from the ESMFold codebase, the agents generate hypotheses, modify and debug code, evaluate model variants, and store both successes and failures in structured memory, guided by an MCTS‑style policy that allocates GPU resources. In an engineering‑scale experiment, AgentFold explored about 80 variants using 5,000 GPU‑hours and 170 million LLM tokens, improving the best lDDT score by 7.5% over independent Codex proposals and outperforming a random‑search baseline, while also uncovering empirical design patterns such as the benefits of early, soft, learnable priors.
arXiv:2510. 24891v2 Announce Type: replace-cross Abstract: Large language models (LLMs) have demonstrated significant potential to accelerate scientific discovery as valuable tools for analyzing data, generating hypotheses, and supporting innovative approaches in various scientific fields.