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2026-03-10
Tiago Rodrigues
Nature Computational Science, Published online: 10 March 2026; doi:10.1038/s43588-026-00966-2 A reward function (TANGO) is developed to enforce building blocks in generative artificial intelligence and leverage the synthesizability of high-value materials.
2026-03-09
Pau Ferri-Vicedo, Alexander J. Hoffman, Avni Singhal, Rafael Gómez-Bombarelli
Nature Computational Science, Published online: 09 March 2026; doi:10.1038/s43588-026-00964-4 PoTS is an automated pipeline that maps reaction transition states inside zeolite pores. By identifying hundreds of confined transition states across many frameworks, it explains differences in catalytic selectivity and informs zeolite design.