arXiv:2607. 26367v1 Announce Type: new Abstract: An important skill in theoretical physics is to recognize when a new problem can be transformed into a known model.
Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv AI.
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.
The article introduces the concept of agentic programs—scientific software that blends deterministic algorithms with bounded large‑language‑model (LLM) judgment, task‑specific verification, episodic maturation, and full delegation in production. It argues that recent LLM‑based agents enable this new form of computational materials science software. The authors illustrate the idea with DeMARS, an agentic program designed to build atomistic models from experimentally measured disordered crystal structures.
arXiv:2605.11117v2 Announce Type: replace Abstract: Scientific methods are developed for classes of problems, so knowledge transfers across structurally related cases. Language-model agents can execu...
The paper introduces a new benchmark that evaluates large language models (LLMs) on their agentic mathematical reasoning rather than just final answers. It aligns problem‑solving behaviors with a taxonomy of reusable mathematical atomic capabilities and includes planning, action, and feedback tasks in both textual and multimodal settings. Experiments show that models with similar end‑to‑end accuracy can have very different agentic profiles, highlighting the importance of process‑level evaluation.
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:2506. 05616v3 Announce Type: replace Abstract: We aim at designing language agents with greater autonomy for crystal materials discovery.