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[psi2] NxMxM fixes for the add kernel
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1 changed files with 41 additions and 6 deletions
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@ -128,6 +128,41 @@ class Add(CombinationKernel):
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raise NotImplementedError("psi2 cannot be computed for this kernel")
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return psi2
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@Cache_this(limit=2, force_kwargs=['which_parts'])
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def psi2n(self, Z, variational_posterior):
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psi2 = reduce(np.add, (p.psi2n(Z, variational_posterior) for p in self.parts))
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#return psi2
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# compute the "cross" terms
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from .static import White, Bias
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from .rbf import RBF
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#from rbf_inv import RBFInv
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from .linear import Linear
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#ffrom fixed import Fixed
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for p1, p2 in itertools.combinations(self.parts, 2):
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# i1, i2 = p1.active_dims, p2.active_dims
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# white doesn;t combine with anything
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if isinstance(p1, White) or isinstance(p2, White):
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pass
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# rbf X bias
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#elif isinstance(p1, (Bias, Fixed)) and isinstance(p2, (RBF, RBFInv)):
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elif isinstance(p1, Bias) and isinstance(p2, (RBF, Linear)):
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tmp = p2.psi1(Z, variational_posterior).sum(axis=0)
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psi2 += p1.variance * (tmp[:, :, None] + tmp[:, None, :])
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#elif isinstance(p2, (Bias, Fixed)) and isinstance(p1, (RBF, RBFInv)):
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elif isinstance(p2, Bias) and isinstance(p1, (RBF, Linear)):
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tmp = p1.psi1(Z, variational_posterior).sum(axis=0)
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psi2 += p2.variance * (tmp[:, :, None] + tmp[:, None, :])
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elif isinstance(p2, (RBF, Linear)) and isinstance(p1, (RBF, Linear)):
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assert np.intersect1d(p1.active_dims, p2.active_dims).size == 0, "only non overlapping kernel dimensions allowed so far"
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tmp1 = p1.psi1(Z, variational_posterior)
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tmp2 = p2.psi1(Z, variational_posterior)
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psi2 += np.einsum('nm,no->nmo',tmp1,tmp2)+np.einsum('nm,no->nmo',tmp2,tmp1)
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#(tmp1[:, :, None] * tmp2[:, None, :]) + (tmp2[:, :, None] * tmp1[:, None, :])
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else:
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raise NotImplementedError("psi2 cannot be computed for this kernel")
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return psi2
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def update_gradients_expectations(self, dL_dpsi0, dL_dpsi1, dL_dpsi2, Z, variational_posterior):
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from .static import White, Bias
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for p1 in self.parts:
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@ -139,9 +174,9 @@ class Add(CombinationKernel):
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if isinstance(p2, White):
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continue
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elif isinstance(p2, Bias):
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eff_dL_dpsi1 += dL_dpsi2.sum(0) * p2.variance * 2.
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eff_dL_dpsi1 += dL_dpsi2.sum(1) * p2.variance * 2.
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else:# np.setdiff1d(p1.active_dims, ar2, assume_unique): # TODO: Careful, not correct for overlapping active_dims
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eff_dL_dpsi1 += dL_dpsi2.sum(0) * p2.psi1(Z, variational_posterior) * 2.
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eff_dL_dpsi1 += dL_dpsi2.sum(1) * p2.psi1(Z, variational_posterior) * 2.
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p1.update_gradients_expectations(dL_dpsi0, eff_dL_dpsi1, dL_dpsi2, Z, variational_posterior)
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def gradients_Z_expectations(self, dL_psi0, dL_dpsi1, dL_dpsi2, Z, variational_posterior):
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@ -156,9 +191,9 @@ class Add(CombinationKernel):
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if isinstance(p2, White):
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continue
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elif isinstance(p2, Bias):
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eff_dL_dpsi1 += dL_dpsi2.sum(0) * p2.variance * 2.
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eff_dL_dpsi1 += dL_dpsi2.sum(1) * p2.variance * 2.
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else:
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eff_dL_dpsi1 += dL_dpsi2.sum(0) * p2.psi1(Z, variational_posterior) * 2.
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eff_dL_dpsi1 += dL_dpsi2.sum(1) * p2.psi1(Z, variational_posterior) * 2.
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target += p1.gradients_Z_expectations(dL_psi0, eff_dL_dpsi1, dL_dpsi2, Z, variational_posterior)
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return target
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@ -174,9 +209,9 @@ class Add(CombinationKernel):
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if isinstance(p2, White):
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continue
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elif isinstance(p2, Bias):
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eff_dL_dpsi1 += dL_dpsi2.sum(0) * p2.variance * 2.
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eff_dL_dpsi1 += dL_dpsi2.sum(1) * p2.variance * 2.
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else:
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eff_dL_dpsi1 += dL_dpsi2.sum(0) * p2.psi1(Z, variational_posterior) * 2.
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eff_dL_dpsi1 += dL_dpsi2.sum(1) * p2.psi1(Z, variational_posterior) * 2.
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grads = p1.gradients_qX_expectations(dL_dpsi0, eff_dL_dpsi1, dL_dpsi2, Z, variational_posterior)
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[np.add(target_grads[i],grads[i],target_grads[i]) for i in range(len(grads))]
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return target_grads
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