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[0001] The invention is notably directed to a computer-implemented method of optimizing an optical sensor (1) comprising a single-walled carbon nanotube (2), or swcnt for short, which is wrapped in single-stranded sequence (3) of nucleotides (sssn). the method revolves around two or more optimization cycles. each optimization cycle includes clustering sssns of an input set of sssns to obtain clusters and selecting representative sssns of the clusters obtained. next, one accesses measurements of optical responses of optical sensors to a target molecule, where the optical sensors include swcnts wrapped in actual sssns, which are synthetized in accordance with the representative sssns selected. after that, a top sssn is identified among the representative sssns. the top sssn is one that led to the highest optical response. importantly, the top sssn identified at each optimization cycle (but the last cycle) is mutated to obtain mutants and form a superset of sequences including the top sssn and its mutants, prior to performing the next optimization cycle, using this superset as a new input set of sssns. this way, a local optimum is identified in the initial input space of the sssns. additional optimization can be achieved through supervised learning and pattern recognition. the invention is further directed to related engineering methods (to synthetize sssns and wrap swcnts) and computer programs (to perform the optimizations).