--- /content/alphafold_copy/alphafold/model/modules.py 2022-06-16 23:22:42.489230552 +0000 +++ /content/alphafold/alphafold/model/modules.py 2022-06-16 23:33:50.394462860 +0000 @@ -322,7 +322,7 @@ recycle_idx, compute_loss=compute_loss): if self.config.resample_msa_in_recycling: - num_ensemble = batch_size // (self.config.num_recycle + 1) + num_ensemble = batch_size def slice_recycle_idx(x): start = recycle_idx * num_ensemble size = num_ensemble @@ -341,53 +341,16 @@ compute_loss=compute_loss, ensemble_representations=ensemble_representations) - if self.config.num_recycle: - emb_config = self.config.embeddings_and_evoformer - prev = { - 'prev_pos': jnp.zeros( - [num_residues, residue_constants.atom_type_num, 3]), - 'prev_msa_first_row': jnp.zeros( - [num_residues, emb_config.msa_channel]), - 'prev_pair': jnp.zeros( - [num_residues, num_residues, emb_config.pair_channel]), - } - - if 'num_iter_recycling' in batch: - # Training time: num_iter_recycling is in batch. - # The value for each ensemble batch is the same, so arbitrarily taking - # 0-th. - num_iter = batch['num_iter_recycling'][0] - - # Add insurance that we will not run more - # recyclings than the model is configured to run. - num_iter = jnp.minimum(num_iter, self.config.num_recycle) - else: - # Eval mode or tests: use the maximum number of iterations. - num_iter = self.config.num_recycle - - body = lambda x: (x[0] + 1, # pylint: disable=g-long-lambda - get_prev(do_call(x[1], recycle_idx=x[0], - compute_loss=False))) - if hk.running_init(): - # When initializing the Haiku module, run one iteration of the - # while_loop to initialize the Haiku modules used in `body`. - _, prev = body((0, prev)) - else: - _, prev = hk.while_loop( - lambda x: x[0] < num_iter, - body, - (0, prev)) - else: - prev = {} - num_iter = 0 + emb_config = self.config.embeddings_and_evoformer + ret = do_call(prev=batch.pop("prev"), recycle_idx=0) + ret["prev"] = get_prev(ret) - ret = do_call(prev=prev, recycle_idx=num_iter) if compute_loss: ret = ret[0], [ret[1]] if not return_representations: del (ret[0] if compute_loss else ret)['representations'] # pytype: disable=unsupported-operands - return ret + return ret, (None, None) class TemplatePairStack(hk.Module): @@ -1730,9 +1693,7 @@ True, name='prev_msa_first_row_norm')( batch['prev_msa_first_row']) - msa_activations = jax.ops.index_add(msa_activations, 0, - prev_msa_first_row) - + msa_activations = msa_activations.at[0].add(prev_msa_first_row) if 'prev_pair' in batch: pair_activations += hk.LayerNorm([-1], True,