arXiv:2606. 14814v1 Announce Type: cross Abstract: The Materials Science and Engineering ontology landscape is fragmented along multiple axes simultaneously.
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.
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.
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.
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.
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.
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.
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.
arXiv:2602. 17176v4 Announce Type: replace-cross Abstract: Crystal structure prediction (CSP), which aims to predict the 3D atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding.
arXiv:2601. 21527v3 Announce Type: replace-cross Abstract: Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening.
arXiv:2606. 31366v1 Announce Type: cross Abstract: Driven by high-throughput experimentation, computational modeling, and artificial intelligence (AI), materials data has expanded at an unprecedented rate.
arXiv:2606. 08238v1 Announce Type: new Abstract: Constitutive modeling of the relationship between process-imposed material states and fundamental material properties is critical to control of material microstructure in manufacturing processes.
arXiv:2606. 01444v1 Announce Type: new Abstract: Scientific discovery is not only answer generation but revision of the representational regime in which evidence, artifacts, operations, and verifiers are typed.