The paper introduces ChemOntoRule, a symbolic core designed to aid AI in solving school‑level chemistry problems. It uses a task‑centric ontology built around the specific concepts and procedures needed for a defined set of problems, combined with deterministic Python rules for electronic structure, periodic trends, oxidation states, and related reasoning patterns. Evaluated on 300 human‑authored problems, the system matched 296 reference answers (98.67%), with the ontology‑driven rules covering 269 problems and achieving 98.88% accuracy.
arXiv:2606. 03660v1 Announce Type: new Abstract: Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers.
arXiv:2607. 01061v1 Announce Type: new Abstract: Computer-assisted synthesis planning breaks target molecules into accessible precursors using large libraries of reaction rules that assign each transformation a deterministic, interpretable label.
arXiv:2606. 14814v1 Announce Type: cross Abstract: The Materials Science and Engineering ontology landscape is fragmented along multiple axes simultaneously.
arXiv:2507. 21438v2 Announce Type: replace Abstract: Ontologies and knowledge graphs require continuous evolution to remain comprehensive and accurate, but manual curation is labor intensive.
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:2606. 07094v1 Announce Type: cross Abstract: Scientific workflows increasingly generate structured JSON data that is easy to exchange but difficult to interpret consistently across systems due to lacking semantic interoperability.
The quest for new materials increasingly relies on predictive models and comprehensive simulations that span scales from atomic to macroscopic levels. However, essential data necessary for these model...
arXiv:2607. 07708v1 Announce Type: cross Abstract: Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization.
arXiv:2608.22974v1 Announce Type: new Abstract: Large language model (LLM) agents rely heavily on knowledge encoded in model parameters or presented as unstructured context. In domain-specific tasks,...
arXiv:2606. 24619v1 Announce Type: new Abstract: Competency Questions (CQs) are the central component of CQ-verification, an established process in which an ontology is evaluated against a set of natural language questions to determine whether the intended purpose of the ontology has been properly modelled.
arXiv:2609.17291v1 Announce Type: new Abstract: The quest for new materials increasingly relies on predictive models and comprehensive simulations that span scales from atomic to macroscopic levels....
oMeBench is a large-scale, expert-curated benchmark designed to evaluate large language models (LLMs) on organic mechanism reasoning. It contains over 10,000 annotated mechanistic steps, including reaction type labels, intermediate structures, and difficulty ratings, and introduces the oMeS scoring framework to assess logical consistency and chemical structural similarity. Evaluation shows that while current LLMs display promising chemical intuition, they often fail to produce correct and consistent multi-step reasoning, though prompting and fine-tuning can bring smaller models up to the level of closed‑source frontier models.