As shown in Table , the Talking Heads attention mechanism had a minor negative effect on single moder performance as compared to the best model (𝑆𝐼𝑆 𝜇 = 0.8512, which highlights a broader phenomenon of model specialization. As described in the Methods section and shown in Table , Graphormer-IR models performed best with 210 attention heads. This number is inherently shocking because each attention head is its own MLP, introducing a very large These peak positions can be used to fingerprint a molecule and determine the chemical structure because of the innate predictability of these peaks to within 50-100 cm -1 .