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project around the development of AI models for predicting promising catalyst candidates to integrate molecular modelling techniques, experimental data bases and materials data bases together with novel AI
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. Applicants are invited to propose a research project around the development of AI models for predicting promising catalyst candidates to integrate molecular modelling techniques, experimental data bases and
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. Integration & automation: connect the optimiser to existing simulation pipelines (DFT → TB/Wannier → transport), ensure provenance and reproducibility, and scale runs on Linux/HPC. Benchmarking & ablations: set
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