tib.mdo

Diffusion-based generative model for inorganic materials design, steering generation by chemistry, symmetry, bulk modulus, band gap, or magnetic properties, 2× more likely to produce stable novel structures than prior methods, experimentally validated with synthesized TaCr₂O₆ (Microsoft, Nature 2025)

A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.

MathModDB is a database of mathematical models developed by the Mathematical Research Data Initiative (MaRDI). MathModDB defines a data model with classes (Mathematical Model, Mathematical Formulation, Research Field, Research Problem, Quantity [Kind], Computational Task, Publication), object properties/relations, data properties and annotation properties as an ontology. This ontology is populated with individuals/data from various fields of applied mathematics, making it a knowledge graph. [from homepage]

This is the Provenance Information for Materials Science (PRIMA) Ontology, version 3.0, aligned with PMDco v3 and based on BFO (Basic Formal Ontology). This complete module imports all PRIMA modules (core, data-analysis-lifecycle, dataset, experiment, and computational) in their v3.0 versions. [from https://purls.helmholtz-metadaten.de/prima/complete]

Conversational data analysis using natural language

Deep learning library for Chemistry based on Tensorflow