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.
Summary generated by The Flow from the publisher's feed. The full article lives at arXiv AI.
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:2607. 17100v1 Announce Type: cross Abstract: An AI research agent can improve the score it sees without finding a modelling change that works on new materials.
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:2606. 12834v1 Announce Type: new Abstract: As scientific workflows shift from deterministic executables to LLM-based agents, the development practices on offer, such as fine-tuning, reinforcement learning, and prompt-and-go, bury the scientist's judgment.
arXiv:2512. 19799v2 Announce Type: replace Abstract: Advances in LLM reasoning and tool use have enabled agentic science, yet frontier theoretical and computational physics remains challenging because research requires deep domain expertise, long-horizon reasoning, and reliable numerical computation.
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.