FrontierChallenge is a cross‑domain benchmark that releases 300 end‑to‑end scientific workflows, of which 97 are evaluated in this study. The benchmark covers diverse fields such as quantum chemistry, molecular dynamics, materials characterization, analytical chemistry, life science, and electrochemistry/environment, and requires agents to produce a bundle of fixed scientific deliverables. Twelve frontier models were tested, and the best configurations completed only 20 of the 97 tasks, achieving a 20.6% pass rate; high partial scores and confident completion claims often did not translate into full delivery, especially in analytical chemistry and electrochemistry/environment.
Scientific agents increasingly analyze data, execute code, and produce research artifacts, yet most benchmarks emphasize final answers, isolated programs, or a single domain. We introduce FrontierChal...
arXiv:2607. 00436v1 Announce Type: new Abstract: Large language model agents are increasingly connected to scientific software, yet it remains unclear when tool access makes scientific computation more reliable rather than merely more complex.
arXiv:2608. 06961v1 Announce Type: new Abstract: Early-stage molecular design is an iterative process, not just a task of generating molecules.
OpenAI4S is an open‑source scientific research agent that treats code as action and science as sessions, combining a persistent computing runtime with structured session management. It uses tool calls for orchestration, executes code cells in persistent Python and R kernels, and records an append‑only Action Ledger, per‑cell execution logs, versioned artifacts, environment snapshots, and workspace checkpoints to preserve provenance and enable session recovery, branching, and extension. Evaluated on 36 research scenarios—including retrosynthesis, molecular dynamics, and protein design—OpenAI4S achieved a higher overall score (7.83) than a general‑purpose coding harness, especially on long‑horizon, computation‑intensive workflows, though reproducibility remains an open challenge. whyItMatters":"The system demonstrates that persistent execution coupled with session‑level provenance can enhance the reliability of AI‑assisted scientific workflows, as evidenced by its superior performance across diverse research scenarios."
arXiv:2608. 04942v1 Announce Type: cross Abstract: CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications.
arXiv:2602. 17902v2 Announce Type: replace Abstract: Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded across heterogeneous computational and experimental operations.
arXiv:2608. 02642v1 Announce Type: cross Abstract: Accelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within this broader effort.
OpenDiscoveryTrace is a public dataset of 558 complete AI scientific agent trajectories that records the reasoning process—thoughts, tool calls, observations, errors, revision triggers, and confidence—across 124 scientific tasks in drug discovery, materials science, genomics, and literature analysis. The dataset includes seven models (three frontier models and four open‑weight models) and 60 live‑retrieval variants, providing a balanced view of performance and error patterns. Pilot analysis shows that process traces reveal behavioral differences invisible to output‑only evaluation, such as differing error rates and types among frontier models.
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...
CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications. CheMLFlow targets a common bottleneck in scientific machine learning development, where researchers often need to assemble data acquisition, curation, representation, model training, validation, screening, interpretation, and reporting into a reproducible pipeline, even when their primary research contribution concerns only one stage.
The paper introduces AutoMat, a benchmark designed to test large language model (LLM) coding agents on their ability to reproduce claims from computational materials science. AutoMat presents three challenges: reconstructing underspecified procedures, navigating specialized toolchains, and assessing whether the evidence supports a claim. Experiments show that current LLM agents achieve low success rates, with the best setting reaching only 53%, and failures stem mainly from incomplete procedures, methodological deviations, and execution fragility.
arXiv:2608. 10366v1 Announce Type: new Abstract: Real-world data science involves long-horizon workflows that span data wrangling, exploration, modeling, visualization, and validation, and require coordinated use of tools such as notebooks, IDEs, terminals, browsers, and databases within real operating environments.