arXiv:2604. 26703v2 Announce Type: replace-cross Abstract: Scientific discovery often begins where observation and prediction disagree.
arXiv:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.
arXiv:2607. 02329v1 Announce Type: new Abstract: Autonomous-research agents have demonstrated end-to-end LLM automation in machine-learning sandboxes where execution provides calibration.
arXiv:2606. 29315v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly used to take actions in the real world and support human decision-making, yet most agents rely on parametric knowledge, fixed post-training data, retrieval, or search.
arXiv:2606. 18874v1 Announce Type: new Abstract: AI systems can increasingly automate scientific workflows, but the reasoning that links prior evidence, generated ideas, experiments and final claims often remains implicit inside model inference.
arXiv:2603. 13191v2 Announce Type: replace-cross Abstract: While large language models (LLMs) have transformed AI agents into proficient executors of computational materials science, performing a hundred simulations does not make a researcher.
arXiv:2608. 11224v1 Announce Type: new Abstract: Materials research advances through accumulated experience - scripts that work, protocols that are trusted, warnings attached to failed calculations or experiments, and judgement that links a new question to an old result.
arXiv:2608. 12036v1 Announce Type: new Abstract: AI models have achieved remarkable success across diverse domains, yet the mechanisms underlying their capabilities and the risks they may pose remain poorly understood.
arXiv:2606. 19152v1 Announce Type: cross Abstract: Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive.
arXiv:2606. 26722v1 Announce Type: new Abstract: The automation of scientific discovery has reached an inflection point.
Predicting the answer to interventional ``what if'' questions --- the outcome of an action never taken --- requires a \emph{mechanistic}, causal model, not a curve fit; and learning such a model requires \emph{experiments}, because passive data leaves its mechanisms unidentified. Experiments are expensive, so the central problem is \emph{data efficiency}.
arXiv:2604. 12198v2 Announce Type: replace-cross Abstract: Autonomous LLM agents now produce complete research artifacts in machine-learning sandboxes, but real computational physics is harder: experiments are first-principles calculations against re-runnable physical ground truth, and meaningful new work almost always builds on a key existing paper.
arXiv:2607. 04508v1 Announce Type: new Abstract: Agentic AI-for-Science can automate ideation, planning, and analysis, but final validation still depends on real experiments.