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.
By Ibrokhimsho Abduchaborov
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.
By Chen Tang, Yizhou Wang, Jianyu Wu, Lintao Wang, Shixiang Tang, Pengze Li, Encheng Su, Jun Yao, Jiabei Xiao, Yuqi Shi, Jielan Li, Hongxia Hao, Zhangyang Gao, Fang Wu, Ben Fei, Xiangyu Yue, Pan Tan, Bozitao Zhong, Jinouwen Zhang, Aoran Wang, Yan Lu, Jiaheng Liu, Xinzhu Ma, Liang Hong, Mingyue Zheng, Phil Torr, Bowen Zhou, Wanli Ouyang, Lei Bai
Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization. Mechanistically explaining these relationships requires interpreting structural evidence through scientific principles and physical constraints, from stereochemistry and bonding to symmetry, energetics and periodic order.
The paper reports that autonomous agents can generate, test, and refute millions of candidate structure-plausibility laws, ultimately producing eight Plausibility Rules for Inorganic Structures (PRIS) that capture five key mechanisms of crystal stability. PRIS achieves high agreement with experimental structures (82–99%) and outperforms traditional Pauling rules, detecting damaged crystals with 87.9% accuracy and correlating strongly with synthesizability. By integrating PRIS with a synthesis score (PSS), the authors demonstrate significant reductions in expensive DFT validation and improved inverse-design efficiency, while also providing chemical explanations for failures and anomalies in crystal data.
By Zhilong Song, Lixue Cheng
arXiv:2608.31118v1 Announce Type: new
Abstract: The effect of Large Language Model (LLM) scale on ontology learning (OL) performance remains insufficiently characterized. We present a controlled eval...
By Hamed Babaei Giglou, S\"oren Auer, Jennifer D'Souza
arXiv:2607. 23219v1 Announce Type: new Abstract: Machine learning interatomic potentials (MLIPs) approximate quantum-mechanical energies and forces---conventionally computed by density functional theory (DFT) or wave-function methods---at a fraction of the cost.
By Daniel Hern\'andez, Jong Hyun Jung, Yuji Ikeda, Yongliang Ou, Pranav Kumar, Tom Sch\"achtel, Wenchuan Liu, Xin Li, Xi Zhang, Xiang Xu, Lifang Zhu, Fritz K\"ormann, Steffen Staab, Blazej Grabowski
Crystal generators and tool-using agents propose structures faster than density functional theory (DFT) energy and phonon calculations or experiments can assess them. Deciding which candidates merit e...
arXiv:2510.26824v2 Announce Type: replace-cross
Abstract: Wide access to advanced experimental methods in materials science has given rise to an abundance of procedural knowledge, which is scattered...
By Magdalena Lederbauer, Siddharth Betala, Valerie Gentzke, Anamaria Leonescu, Amine Sehaba, Faris Flaifil, Ayush Jain, Alfonso Amayuelas, Nikhil Yelamarthy, Xiyao Li, Gr\'egoire Germain, Stefano Ribes, Stefan P. Schmid, Alexandre Nozadze, Anna Kelmanson, Sudheesh Kumar Ethirajan, Mohd Zaki, Elton Pan, Georgia Channing, Connor W. Coley, Philippe Schwaller, Roc\'io Mercado, Alexandre Duval, Mathilde L. D. Franckel, Samuel P. Gleason
arXiv:2509. 06093v4 Announce Type: replace-cross Abstract: Materials synthesis procedures are predominantly documented as narrative text in papers, protocols, and laboratory records, placing them beyond the reach of conventional data-driven optimization frameworks.
By Yuze Liu, Zhaoyuan Zhang, Xiangsheng Zeng, Yihe Zhang, Leping Yu, Liu Yang, Lejia Wang, Xi Yu
arXiv:2606. 29459v1 Announce Type: cross Abstract: Inverse design of metal-organic frameworks (MOFs) requires searching a combinatorially vast space where property labels are expensive and most machine-learning models reveal little about why a structure succeeds.
By Kyungmin Nam, Seunghee Han, Jihan Kim
arXiv:2606. 19626v1 Announce Type: new Abstract: Byte-Pair Encoding tokenization is statistically efficient for vocabulary compression, but semantically blind to structured technical entities, fragmenting physical quantities, numbers, units, and symbolic expressions into lexically arbitrary subwords.
By Antonio de Sousa Leit\~ao Filho; Allan Kardec Duailibe Barros Filho; Fabr\'icio Saul Lima; Selby Mykael Lima dos Santos; Rejani Bandeira Vieira Sousa
arXiv:2605. 22093v3 Announce Type: replace Abstract: Knowledge graphs have become the primary vehicle for data integration and are critical to the success of modern AI, but the diversity of KG modelling practices, from lightweight vocabularies to richly axiomatised ontologies, makes integration and reuse expensive and brittle.
By Enrico Daga, Valentina Tamma, Terry Payne