It is, however, possible to analyze the results to derive possible insights on how to increase the intra-chain hole mobility. A first observation is that the localization length at the band edge (𝐸 𝐸𝑑𝑔𝑒 ) correlates very strongly (rank correlation coefficient ~0.9) with the computed mobility as shown in Fig. . The energy-dependent localization length at the band edge for each polymer is computed employing method similar to that given in Ref. . Therefore, this observation implies that the localization length (or the extent of delocalization) at band edge can be chosen as a suitable charge-transport proxy parameter at the zeroth-level screening. Yet, the not so simple linear relationship between the charge mobility and localization length further flags the relevance of an efficient model reduction scheme for polymer materials. A recent high-throughput screening of organic copolymers (Ref. ) have investigated the polymer structural features which enhances charge delocalization along the polymer backbone and determined the optimal choices for achieving large localization length. Since the localization length at the band edge has a strong positive correlation with charge-carrier mobility (Fig. ), we also expect the same structural features e.g., (1) minimal number of monomers in the polymer structural repeating unit, (2) monomer HOMOs with large energy mismatch, (3) stiffer polymer backbone (smaller torsional entropy ), and eventually (4) low static disorder in the electronic coupling, to be essential to achieve high intra-chain charge-carrier mobility. This has been confirmed within our study where the high mobility polymers (〈𝜇〉 ≳ 1.0 cm 2 /Vs) satisfy all of the above criteria (see SI Table ).