diff --git a/mtenn/readout.py b/mtenn/readout.py index 5db20cb..82f097d 100644 --- a/mtenn/readout.py +++ b/mtenn/readout.py @@ -148,6 +148,10 @@ class PKiReadout(Readout): \mathrm{pK_i} &= \mathrm{-log10(K_i)} \mathrm{pK_i} &= \mathrm{-log10(exp(\Delta G))} + + \mathrm{pK_i} &= \\frac{\mathrm{-ln(exp(\Delta G))}}{\mathrm{ln(10)}} + + \mathrm{pK_i} &= \\frac{\mathrm{-\Delta G}}{\mathrm{ln(10)}} """ def __repr__(self): @@ -168,6 +172,6 @@ def forward(self, delta_g): torch.Tensor Calculated :math:`\mathrm{pK_i}` value. """ - pki = -torch.log10(torch.exp(delta_g)) + pki = -delta_g / torch.log(torch.tensor(10, dtype=delta_g.dtype)) return pki