22MI develops physics-grounded methods and software for molecular discovery, reactive systems, spectroscopy and scientific reasoning — from incomplete observations to testable microscopic models.
Four directions connect reactive chemistry, composition-first prediction, high-precision predictive theory and the scientific software needed to make each result inspectable and reusable.
Discover the microscopic states and connections that shape complex reactive systems. Use finite-temperature atomistic dynamics to extend reaction-network exploration beyond a predefined set of intermediates and elementary processes, revealing transient states, competing pathways and condition-dependent kinetics.
Research direction →Predict thermodynamic and functional properties from composition before a unique microscopic structure is available, with explicit uncertainty for composition-defined systems, mixtures and formulations.
Research direction →Use high-accuracy theory to predict experimentally accessible states, transitions and signals, then test and refine those predictions against precision measurements.
Research direction →Build scientific databases, reproducible workflows and interfaces in which a result can retain its lineage — source records, calculation and processing steps, parameters, software or model versions, uncertainty and validation evidence.
Research direction →22MI combines fundamental research with hands-on computational development. The aim is not only to obtain an answer, but to expose assumptions, uncertainty and the evidence that can validate or reject it.
Work on fundamental questions and industry-relevant challenges with scientific rigor and direct access to the modelling stack.
Advanced modelling, simulation, uncertainty analysis and computational support for R&D and scientific decision-making.
Research software, databases and interfaces designed so that data lineage, model assumptions, uncertainty and validation remain inspectable instead of being detached from the final output.
Research collaborations, computational R&D, technical assessment, scientific software and early conversations around molecular and materials technologies are welcome.
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