boltz-vsynthes 1.0.0__py3-none-any.whl

boltz/model/modules/confidence_utils.py

@@ -0,0 +1,181 @@
+import torch
+from torch import nn
+
+from boltz.data import const
+from boltz.model.loss.confidence import compute_frame_pred
+
+
+def compute_aggregated_metric(logits, end=1.0):
+    """Compute the metric from the logits.
+
+    Parameters
+    ----------
+    logits : torch.Tensor
+        The logits of the metric
+    end : float
+        Max value of the metric, by default 1.0
+
+    Returns
+    -------
+    Tensor
+        The metric value
+
+    """
+    num_bins = logits.shape[-1]
+    bin_width = end / num_bins
+    bounds = torch.arange(
+        start=0.5 * bin_width, end=end, step=bin_width, device=logits.device
+    )
+    probs = nn.functional.softmax(logits, dim=-1)
+    plddt = torch.sum(
+        probs * bounds.view(*((1,) * len(probs.shape[:-1])), *bounds.shape),
+        dim=-1,
+    )
+    return plddt
+
+
+def tm_function(d, Nres):
+    """Compute the rescaling function for pTM.
+
+    Parameters
+    ----------
+    d : torch.Tensor
+        The input
+    Nres : torch.Tensor
+        The number of residues
+
+    Returns
+    -------
+    Tensor
+        Output of the function
+
+    """
+    d0 = 1.24 * (torch.clip(Nres, min=19) - 15) ** (1 / 3) - 1.8
+    return 1 / (1 + (d / d0) ** 2)
+
+
+def compute_ptms(logits, x_preds, feats, multiplicity):
+    """Compute pTM and ipTM scores.
+
+    Parameters
+    ----------
+    logits : torch.Tensor
+        pae logits
+    x_preds : torch.Tensor
+        The predicted coordinates
+    feats : Dict[str, torch.Tensor]
+        The input features
+    multiplicity : int
+        The batch size of the diffusion roll-out
+
+    Returns
+    -------
+    Tensor
+        pTM score
+    Tensor
+        ipTM score
+    Tensor
+        ligand ipTM score
+    Tensor
+        protein ipTM score
+
+    """
+    # Compute mask for collinear and overlapping tokens
+    _, mask_collinear_pred = compute_frame_pred(
+        x_preds, feats["frames_idx"], feats, multiplicity, inference=True
+    )
+    mask_pad = feats["token_pad_mask"].repeat_interleave(multiplicity, 0)
+    maski = mask_collinear_pred.reshape(-1, mask_collinear_pred.shape[-1])
+    pair_mask_ptm = maski[:, :, None] * mask_pad[:, None, :] * mask_pad[:, :, None]
+    asym_id = feats["asym_id"].repeat_interleave(multiplicity, 0)
+    pair_mask_iptm = (
+        maski[:, :, None]
+        * (asym_id[:, None, :] != asym_id[:, :, None])
+        * mask_pad[:, None, :]
+        * mask_pad[:, :, None]
+    )
+
+    # Extract pae values
+    num_bins = logits.shape[-1]
+    bin_width = 32.0 / num_bins
+    end = 32.0
+    pae_value = torch.arange(
+        start=0.5 * bin_width, end=end, step=bin_width, device=logits.device
+    ).unsqueeze(0)
+    N_res = mask_pad.sum(dim=-1, keepdim=True)
+
+    # compute pTM and ipTM
+    tm_value = tm_function(pae_value, N_res).unsqueeze(1).unsqueeze(2)
+    probs = nn.functional.softmax(logits, dim=-1)
+    tm_expected_value = torch.sum(
+        probs * tm_value,
+        dim=-1,
+    )  # shape (B, N, N)
+    ptm = torch.max(
+        torch.sum(tm_expected_value * pair_mask_ptm, dim=-1)
+        / (torch.sum(pair_mask_ptm, dim=-1) + 1e-5),
+        dim=1,
+    ).values
+    iptm = torch.max(
+        torch.sum(tm_expected_value * pair_mask_iptm, dim=-1)
+        / (torch.sum(pair_mask_iptm, dim=-1) + 1e-5),
+        dim=1,
+    ).values
+
+    # compute ligand and protein ipTM
+    token_type = feats["mol_type"]
+    token_type = token_type.repeat_interleave(multiplicity, 0)
+    is_ligand_token = (token_type == const.chain_type_ids["NONPOLYMER"]).float()
+    is_protein_token = (token_type == const.chain_type_ids["PROTEIN"]).float()
+
+    ligand_iptm_mask = (
+        maski[:, :, None]
+        * (asym_id[:, None, :] != asym_id[:, :, None])
+        * mask_pad[:, None, :]
+        * mask_pad[:, :, None]
+        * (
+            (is_ligand_token[:, :, None] * is_protein_token[:, None, :])
+            + (is_protein_token[:, :, None] * is_ligand_token[:, None, :])
+        )
+    )
+    protein_ipmt_mask = (
+        maski[:, :, None]
+        * (asym_id[:, None, :] != asym_id[:, :, None])
+        * mask_pad[:, None, :]
+        * mask_pad[:, :, None]
+        * (is_protein_token[:, :, None] * is_protein_token[:, None, :])
+    )
+
+    ligand_iptm = torch.max(
+        torch.sum(tm_expected_value * ligand_iptm_mask, dim=-1)
+        / (torch.sum(ligand_iptm_mask, dim=-1) + 1e-5),
+        dim=1,
+    ).values
+    protein_iptm = torch.max(
+        torch.sum(tm_expected_value * protein_ipmt_mask, dim=-1)
+        / (torch.sum(protein_ipmt_mask, dim=-1) + 1e-5),
+        dim=1,
+    ).values
+
+    # Compute pair chain ipTM
+    chain_pair_iptm = {}
+    asym_ids_list = torch.unique(asym_id).tolist()
+    for idx1 in asym_ids_list:
+        chain_iptm = {}
+        for idx2 in asym_ids_list:
+            mask_pair_chain = (
+                maski[:, :, None]
+                * (asym_id[:, None, :] == idx1)
+                * (asym_id[:, :, None] == idx2)
+                * mask_pad[:, None, :]
+                * mask_pad[:, :, None]
+            )
+
+            chain_iptm[idx2] = torch.max(
+                torch.sum(tm_expected_value * mask_pair_chain, dim=-1)
+                / (torch.sum(mask_pair_chain, dim=-1) + 1e-5),
+                dim=1,
+            ).values
+        chain_pair_iptm[idx1] = chain_iptm
+
+    return ptm, iptm, ligand_iptm, protein_iptm, chain_pair_iptm

boltz/model/modules/confidencev2.py

@@ -0,0 +1,495 @@
+import torch
+from torch import nn
+from torch.nn.functional import pad
+
+import boltz.model.layers.initialize as init
+from boltz.data import const
+from boltz.model.layers.confidence_utils import (
+    compute_aggregated_metric,
+    compute_ptms,
+)
+from boltz.model.layers.pairformer import PairformerModule
+from boltz.model.modules.encodersv2 import RelativePositionEncoder
+from boltz.model.modules.trunkv2 import (
+    ContactConditioning,
+)
+from boltz.model.modules.utils import LinearNoBias
+
+
+class ConfidenceModule(nn.Module):
+    """Algorithm 31"""
+
+    def __init__(
+        self,
+        token_s,
+        token_z,
+        pairformer_args: dict,
+        num_dist_bins=64,
+        token_level_confidence=True,
+        max_dist=22,
+        add_s_to_z_prod=False,
+        add_s_input_to_s=False,
+        add_z_input_to_z=False,
+        maximum_bond_distance=0,
+        bond_type_feature=False,
+        confidence_args: dict = None,
+        compile_pairformer=False,
+        fix_sym_check=False,
+        cyclic_pos_enc=False,
+        return_latent_feats=False,
+        conditioning_cutoff_min=None,
+        conditioning_cutoff_max=None,
+        **kwargs,
+    ):
+        super().__init__()
+        self.max_num_atoms_per_token = 23
+        self.no_update_s = pairformer_args.get("no_update_s", False)
+        boundaries = torch.linspace(2, max_dist, num_dist_bins - 1)
+        self.register_buffer("boundaries", boundaries)
+        self.dist_bin_pairwise_embed = nn.Embedding(num_dist_bins, token_z)
+        init.gating_init_(self.dist_bin_pairwise_embed.weight)
+        self.token_level_confidence = token_level_confidence
+
+        self.s_to_z = LinearNoBias(token_s, token_z)
+        self.s_to_z_transpose = LinearNoBias(token_s, token_z)
+        init.gating_init_(self.s_to_z.weight)
+        init.gating_init_(self.s_to_z_transpose.weight)
+
+        self.add_s_to_z_prod = add_s_to_z_prod
+        if add_s_to_z_prod:
+            self.s_to_z_prod_in1 = LinearNoBias(token_s, token_z)
+            self.s_to_z_prod_in2 = LinearNoBias(token_s, token_z)
+            self.s_to_z_prod_out = LinearNoBias(token_z, token_z)
+            init.gating_init_(self.s_to_z_prod_out.weight)
+
+        self.s_inputs_norm = nn.LayerNorm(token_s)
+        if not self.no_update_s:
+            self.s_norm = nn.LayerNorm(token_s)
+        self.z_norm = nn.LayerNorm(token_z)
+
+        self.add_s_input_to_s = add_s_input_to_s
+        if add_s_input_to_s:
+            self.s_input_to_s = LinearNoBias(token_s, token_s)
+            init.gating_init_(self.s_input_to_s.weight)
+
+        self.add_z_input_to_z = add_z_input_to_z
+        if add_z_input_to_z:
+            self.rel_pos = RelativePositionEncoder(
+                token_z, fix_sym_check=fix_sym_check, cyclic_pos_enc=cyclic_pos_enc
+            )
+            self.token_bonds = nn.Linear(
+                1 if maximum_bond_distance == 0 else maximum_bond_distance + 2,
+                token_z,
+                bias=False,
+            )
+            self.bond_type_feature = bond_type_feature
+            if bond_type_feature:
+                self.token_bonds_type = nn.Embedding(len(const.bond_types) + 1, token_z)
+
+            self.contact_conditioning = ContactConditioning(
+                token_z=token_z,
+                cutoff_min=conditioning_cutoff_min,
+                cutoff_max=conditioning_cutoff_max,
+            )
+        pairformer_args["v2"] = True
+        self.pairformer_stack = PairformerModule(
+            token_s,
+            token_z,
+            **pairformer_args,
+        )
+        self.return_latent_feats = return_latent_feats
+
+        self.confidence_heads = ConfidenceHeads(
+            token_s,
+            token_z,
+            token_level_confidence=token_level_confidence,
+            **confidence_args,
+        )
+
+    def forward(
+        self,
+        s_inputs,  # Float['b n ts']
+        s,  # Float['b n ts']
+        z,  # Float['b n n tz']
+        x_pred,  # Float['bm m 3']
+        feats,
+        pred_distogram_logits,
+        multiplicity=1,
+        run_sequentially=False,
+        use_kernels: bool = False,
+    ):
+        if run_sequentially and multiplicity > 1:
+            assert z.shape[0] == 1, "Not supported with batch size > 1"
+            out_dicts = []
+            for sample_idx in range(multiplicity):
+                out_dicts.append(  # noqa: PERF401
+                    self.forward(
+                        s_inputs,
+                        s,
+                        z,
+                        x_pred[sample_idx : sample_idx + 1],
+                        feats,
+                        pred_distogram_logits,
+                        multiplicity=1,
+                        run_sequentially=False,
+                        use_kernels=use_kernels,
+                    )
+                )
+
+            out_dict = {}
+            for key in out_dicts[0]:
+                if key != "pair_chains_iptm":
+                    out_dict[key] = torch.cat([out[key] for out in out_dicts], dim=0)
+                else:
+                    pair_chains_iptm = {}
+                    for chain_idx1 in out_dicts[0][key]:
+                        chains_iptm = {}
+                        for chain_idx2 in out_dicts[0][key][chain_idx1]:
+                            chains_iptm[chain_idx2] = torch.cat(
+                                [out[key][chain_idx1][chain_idx2] for out in out_dicts],
+                                dim=0,
+                            )
+                        pair_chains_iptm[chain_idx1] = chains_iptm
+                    out_dict[key] = pair_chains_iptm
+            return out_dict
+
+        s_inputs = self.s_inputs_norm(s_inputs)
+        if not self.no_update_s:
+            s = self.s_norm(s)
+
+        if self.add_s_input_to_s:
+            s = s + self.s_input_to_s(s_inputs)
+
+        z = self.z_norm(z)
+
+        if self.add_z_input_to_z:
+            relative_position_encoding = self.rel_pos(feats)
+            z = z + relative_position_encoding
+            z = z + self.token_bonds(feats["token_bonds"].float())
+            if self.bond_type_feature:
+                z = z + self.token_bonds_type(feats["type_bonds"].long())
+            z = z + self.contact_conditioning(feats)
+
+        s = s.repeat_interleave(multiplicity, 0)
+
+        z = (
+            z
+            + self.s_to_z(s_inputs)[:, :, None, :]
+            + self.s_to_z_transpose(s_inputs)[:, None, :, :]
+        )
+        if self.add_s_to_z_prod:
+            z = z + self.s_to_z_prod_out(
+                self.s_to_z_prod_in1(s_inputs)[:, :, None, :]
+                * self.s_to_z_prod_in2(s_inputs)[:, None, :, :]
+            )
+
+        z = z.repeat_interleave(multiplicity, 0)
+        s_inputs = s_inputs.repeat_interleave(multiplicity, 0)
+
+        token_to_rep_atom = feats["token_to_rep_atom"]
+        token_to_rep_atom = token_to_rep_atom.repeat_interleave(multiplicity, 0)
+        if len(x_pred.shape) == 4:
+            B, mult, N, _ = x_pred.shape
+            x_pred = x_pred.reshape(B * mult, N, -1)
+        else:
+            BM, N, _ = x_pred.shape
+        x_pred_repr = torch.bmm(token_to_rep_atom.float(), x_pred)
+        d = torch.cdist(x_pred_repr, x_pred_repr)
+        distogram = (d.unsqueeze(-1) > self.boundaries).sum(dim=-1).long()
+        distogram = self.dist_bin_pairwise_embed(distogram)
+        z = z + distogram
+
+        mask = feats["token_pad_mask"].repeat_interleave(multiplicity, 0)
+        pair_mask = mask[:, :, None] * mask[:, None, :]
+
+        s_t, z_t = self.pairformer_stack(
+            s, z, mask=mask, pair_mask=pair_mask, use_kernels=use_kernels
+        )
+
+        # AF3 has residual connections, we remove them
+        s = s_t
+        z = z_t
+
+        out_dict = {}
+
+        if self.return_latent_feats:
+            out_dict["s_conf"] = s
+            out_dict["z_conf"] = z
+
+        # confidence heads
+        out_dict.update(
+            self.confidence_heads(
+                s=s,
+                z=z,
+                x_pred=x_pred,
+                d=d,
+                feats=feats,
+                multiplicity=multiplicity,
+                pred_distogram_logits=pred_distogram_logits,
+            )
+        )
+        return out_dict
+
+
+class ConfidenceHeads(nn.Module):
+    def __init__(
+        self,
+        token_s,
+        token_z,
+        num_plddt_bins=50,
+        num_pde_bins=64,
+        num_pae_bins=64,
+        token_level_confidence=True,
+        use_separate_heads: bool = False,
+        **kwargs,
+    ):
+        super().__init__()
+        self.max_num_atoms_per_token = 23
+        self.token_level_confidence = token_level_confidence
+        self.use_separate_heads = use_separate_heads
+
+        if self.use_separate_heads:
+            self.to_pae_intra_logits = LinearNoBias(token_z, num_pae_bins)
+            self.to_pae_inter_logits = LinearNoBias(token_z, num_pae_bins)
+        else:
+            self.to_pae_logits = LinearNoBias(token_z, num_pae_bins)
+
+        if self.use_separate_heads:
+            self.to_pde_intra_logits = LinearNoBias(token_z, num_pde_bins)
+            self.to_pde_inter_logits = LinearNoBias(token_z, num_pde_bins)
+        else:
+            self.to_pde_logits = LinearNoBias(token_z, num_pde_bins)
+
+        if self.token_level_confidence:
+            self.to_plddt_logits = LinearNoBias(token_s, num_plddt_bins)
+            self.to_resolved_logits = LinearNoBias(token_s, 2)
+        else:
+            self.to_plddt_logits = LinearNoBias(
+                token_s, num_plddt_bins * self.max_num_atoms_per_token
+            )
+            self.to_resolved_logits = LinearNoBias(
+                token_s, 2 * self.max_num_atoms_per_token
+            )
+
+    def forward(
+        self,
+        s,  # Float['b n ts']
+        z,  # Float['b n n tz']
+        x_pred,  # Float['bm m 3']
+        d,
+        feats,
+        pred_distogram_logits,
+        multiplicity=1,
+    ):
+        if self.use_separate_heads:
+            asym_id_token = feats["asym_id"]
+            is_same_chain = asym_id_token.unsqueeze(-1) == asym_id_token.unsqueeze(-2)
+            is_different_chain = ~is_same_chain
+
+        if self.use_separate_heads:
+            pae_intra_logits = self.to_pae_intra_logits(z)
+            pae_intra_logits = pae_intra_logits * is_same_chain.float().unsqueeze(-1)
+
+            pae_inter_logits = self.to_pae_inter_logits(z)
+            pae_inter_logits = pae_inter_logits * is_different_chain.float().unsqueeze(
+                -1
+            )
+
+            pae_logits = pae_inter_logits + pae_intra_logits
+        else:
+            pae_logits = self.to_pae_logits(z)
+
+        if self.use_separate_heads:
+            pde_intra_logits = self.to_pde_intra_logits(z + z.transpose(1, 2))
+            pde_intra_logits = pde_intra_logits * is_same_chain.float().unsqueeze(-1)
+
+            pde_inter_logits = self.to_pde_inter_logits(z + z.transpose(1, 2))
+            pde_inter_logits = pde_inter_logits * is_different_chain.float().unsqueeze(
+                -1
+            )
+
+            pde_logits = pde_inter_logits + pde_intra_logits
+        else:
+            pde_logits = self.to_pde_logits(z + z.transpose(1, 2))
+        resolved_logits = self.to_resolved_logits(s)
+        plddt_logits = self.to_plddt_logits(s)
+
+        ligand_weight = 20
+        non_interface_weight = 1
+        interface_weight = 10
+
+        token_type = feats["mol_type"]
+        token_type = token_type.repeat_interleave(multiplicity, 0)
+        is_ligand_token = (token_type == const.chain_type_ids["NONPOLYMER"]).float()
+
+        if self.token_level_confidence:
+            plddt = compute_aggregated_metric(plddt_logits)
+            token_pad_mask = feats["token_pad_mask"].repeat_interleave(multiplicity, 0)
+            complex_plddt = (plddt * token_pad_mask).sum(dim=-1) / token_pad_mask.sum(
+                dim=-1
+            )
+
+            is_contact = (d < 8).float()
+            is_different_chain = (
+                feats["asym_id"].unsqueeze(-1) != feats["asym_id"].unsqueeze(-2)
+            ).float()
+            is_different_chain = is_different_chain.repeat_interleave(multiplicity, 0)
+            token_interface_mask = torch.max(
+                is_contact * is_different_chain * (1 - is_ligand_token).unsqueeze(-1),
+                dim=-1,
+            ).values
+            token_non_interface_mask = (1 - token_interface_mask) * (
+                1 - is_ligand_token
+            )
+            iplddt_weight = (
+                is_ligand_token * ligand_weight
+                + token_interface_mask * interface_weight
+                + token_non_interface_mask * non_interface_weight
+            )
+            complex_iplddt = (plddt * token_pad_mask * iplddt_weight).sum(
+                dim=-1
+            ) / torch.sum(token_pad_mask * iplddt_weight, dim=-1)
+
+        else:
+            # token to atom conversion for resolved logits
+            B, N, _ = resolved_logits.shape
+            resolved_logits = resolved_logits.reshape(
+                B, N, self.max_num_atoms_per_token, 2
+            )
+
+            arange_max_num_atoms = (
+                torch.arange(self.max_num_atoms_per_token)
+                .reshape(1, 1, -1)
+                .to(resolved_logits.device)
+            )
+            max_num_atoms_mask = (
+                feats["atom_to_token"].sum(1).unsqueeze(-1) > arange_max_num_atoms
+            )
+            resolved_logits = resolved_logits[:, max_num_atoms_mask.squeeze(0)]
+            resolved_logits = pad(
+                resolved_logits,
+                (
+                    0,
+                    0,
+                    0,
+                    int(
+                        feats["atom_pad_mask"].shape[1]
+                        - feats["atom_pad_mask"].sum().item()
+                    ),
+                ),
+                value=0,
+            )
+            plddt_logits = plddt_logits.reshape(B, N, self.max_num_atoms_per_token, -1)
+            plddt_logits = plddt_logits[:, max_num_atoms_mask.squeeze(0)]
+            plddt_logits = pad(
+                plddt_logits,
+                (
+                    0,
+                    0,
+                    0,
+                    int(
+                        feats["atom_pad_mask"].shape[1]
+                        - feats["atom_pad_mask"].sum().item()
+                    ),
+                ),
+                value=0,
+            )
+            atom_pad_mask = feats["atom_pad_mask"].repeat_interleave(multiplicity, 0)
+            plddt = compute_aggregated_metric(plddt_logits)
+
+            complex_plddt = (plddt * atom_pad_mask).sum(dim=-1) / atom_pad_mask.sum(
+                dim=-1
+            )
+            token_type = feats["mol_type"].float()
+            atom_to_token = feats["atom_to_token"].float()
+            chain_id_token = feats["asym_id"].float()
+            atom_type = torch.bmm(atom_to_token, token_type.unsqueeze(-1)).squeeze(-1)
+            is_ligand_atom = (atom_type == const.chain_type_ids["NONPOLYMER"]).float()
+            d_atom = torch.cdist(x_pred, x_pred)
+            is_contact = (d_atom < 8).float()
+            chain_id_atom = torch.bmm(
+                atom_to_token, chain_id_token.unsqueeze(-1)
+            ).squeeze(-1)
+            is_different_chain = (
+                chain_id_atom.unsqueeze(-1) != chain_id_atom.unsqueeze(-2)
+            ).float()
+
+            atom_interface_mask = torch.max(
+                is_contact * is_different_chain * (1 - is_ligand_atom).unsqueeze(-1),
+                dim=-1,
+            ).values
+            atom_non_interface_mask = (1 - atom_interface_mask) * (1 - is_ligand_atom)
+            iplddt_weight = (
+                is_ligand_atom * ligand_weight
+                + atom_interface_mask * interface_weight
+                + atom_non_interface_mask * non_interface_weight
+            )
+
+            complex_iplddt = (plddt * feats["atom_pad_mask"] * iplddt_weight).sum(
+                dim=-1
+            ) / torch.sum(feats["atom_pad_mask"] * iplddt_weight, dim=-1)
+
+        # Compute the gPDE and giPDE
+        pde = compute_aggregated_metric(pde_logits, end=32)
+        pred_distogram_prob = nn.functional.softmax(
+            pred_distogram_logits, dim=-1
+        ).repeat_interleave(multiplicity, 0)
+        contacts = torch.zeros((1, 1, 1, 64), dtype=pred_distogram_prob.dtype).to(
+            pred_distogram_prob.device
+        )
+        contacts[:, :, :, :20] = 1.0
+        prob_contact = (pred_distogram_prob * contacts).sum(-1)
+        token_pad_mask = feats["token_pad_mask"].repeat_interleave(multiplicity, 0)
+        token_pad_pair_mask = (
+            token_pad_mask.unsqueeze(-1)
+            * token_pad_mask.unsqueeze(-2)
+            * (
+                1
+                - torch.eye(
+                    token_pad_mask.shape[1], device=token_pad_mask.device
+                ).unsqueeze(0)
+            )
+        )
+        token_pair_mask = token_pad_pair_mask * prob_contact
+        complex_pde = (pde * token_pair_mask).sum(dim=(1, 2)) / token_pair_mask.sum(
+            dim=(1, 2)
+        )
+        asym_id = feats["asym_id"].repeat_interleave(multiplicity, 0)
+        token_interface_pair_mask = token_pair_mask * (
+            asym_id.unsqueeze(-1) != asym_id.unsqueeze(-2)
+        )
+        complex_ipde = (pde * token_interface_pair_mask).sum(dim=(1, 2)) / (
+            token_interface_pair_mask.sum(dim=(1, 2)) + 1e-5
+        )
+        out_dict = dict(
+            pde_logits=pde_logits,
+            plddt_logits=plddt_logits,
+            resolved_logits=resolved_logits,
+            pde=pde,
+            plddt=plddt,
+            complex_plddt=complex_plddt,
+            complex_iplddt=complex_iplddt,
+            complex_pde=complex_pde,
+            complex_ipde=complex_ipde,
+        )
+        out_dict["pae_logits"] = pae_logits
+        out_dict["pae"] = compute_aggregated_metric(pae_logits, end=32)
+
+        try:
+            ptm, iptm, ligand_iptm, protein_iptm, pair_chains_iptm = compute_ptms(
+                pae_logits, x_pred, feats, multiplicity
+            )
+            out_dict["ptm"] = ptm
+            out_dict["iptm"] = iptm
+            out_dict["ligand_iptm"] = ligand_iptm
+            out_dict["protein_iptm"] = protein_iptm
+            out_dict["pair_chains_iptm"] = pair_chains_iptm
+        except Exception as e:
+            print(f"Error in compute_ptms: {e}")
+            out_dict["ptm"] = torch.zeros_like(complex_plddt)
+            out_dict["iptm"] = torch.zeros_like(complex_plddt)
+            out_dict["ligand_iptm"] = torch.zeros_like(complex_plddt)
+            out_dict["protein_iptm"] = torch.zeros_like(complex_plddt)
+            out_dict["pair_chains_iptm"] = torch.zeros_like(complex_plddt)
+
+        return out_dict