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Commit ede37f70 authored by Sachin Kadyan's avatar Sachin Kadyan
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Updated config with configurations required for the feature processing pipeline.

parent a48fcf58
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config.py
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...@@ -66,7 +66,99 @@ chunk_size = mlc.FieldReference(4, field_type=int) ...@@ -66,7 +66,99 @@ chunk_size = mlc.FieldReference(4, field_type=int)
aux_distogram_bins = mlc.FieldReference(64, field_type=int) aux_distogram_bins = mlc.FieldReference(64, field_type=int)
eps = mlc.FieldReference(1e-8, field_type=float) eps = mlc.FieldReference(1e-8, field_type=float)
NUM_RES = 'num residues placeholder'
NUM_MSA_SEQ = 'msa placeholder'
NUM_EXTRA_SEQ = 'extra msa placeholder'
NUM_TEMPLATES = 'num templates placeholder'
config = mlc.ConfigDict({ config = mlc.ConfigDict({
'data': {
'common': {
'masked_msa': {
'profile_prob': 0.1,
'same_prob': 0.1,
'uniform_prob': 0.1
},
'max_extra_msa': 1024,
'msa_cluster_features': True,
'num_recycle': 3,
'reduce_msa_clusters_by_max_templates': False,
'resample_msa_in_recycling': True,
'template_features': [
'template_all_atom_positions', 'template_sum_probs',
'template_aatype', 'template_all_atom_masks',
# 'template_domain_names'
],
'unsupervised_features': [
'aatype', 'residue_index', 'msa', # 'sequence', #'domain_name',
'num_alignments', 'seq_length', 'between_segment_residues',
'deletion_matrix'
],
'use_templates': True,
},
'eval': {
'feat': {
'aatype': [NUM_RES],
'all_atom_mask': [NUM_RES, None],
'all_atom_positions': [NUM_RES, None, None],
'alt_chi_angles': [NUM_RES, None],
'atom14_alt_gt_exists': [NUM_RES, None],
'atom14_alt_gt_positions': [NUM_RES, None, None],
'atom14_atom_exists': [NUM_RES, None],
'atom14_atom_is_ambiguous': [NUM_RES, None],
'atom14_gt_exists': [NUM_RES, None],
'atom14_gt_positions': [NUM_RES, None, None],
'atom37_atom_exists': [NUM_RES, None],
'backbone_affine_mask': [NUM_RES],
'backbone_affine_tensor': [NUM_RES, None],
'bert_mask': [NUM_MSA_SEQ, NUM_RES],
'chi_angles': [NUM_RES, None],
'chi_mask': [NUM_RES, None],
'extra_deletion_value': [NUM_EXTRA_SEQ, NUM_RES],
'extra_has_deletion': [NUM_EXTRA_SEQ, NUM_RES],
'extra_msa': [NUM_EXTRA_SEQ, NUM_RES],
'extra_msa_mask': [NUM_EXTRA_SEQ, NUM_RES],
'extra_msa_row_mask': [NUM_EXTRA_SEQ],
'is_distillation': [],
'msa_feat': [NUM_MSA_SEQ, NUM_RES, None],
'msa_mask': [NUM_MSA_SEQ, NUM_RES],
'msa_row_mask': [NUM_MSA_SEQ],
'pseudo_beta': [NUM_RES, None],
'pseudo_beta_mask': [NUM_RES],
'random_crop_to_size_seed': [None],
'residue_index': [NUM_RES],
'residx_atom14_to_atom37': [NUM_RES, None],
'residx_atom37_to_atom14': [NUM_RES, None],
'resolution': [],
'rigidgroups_alt_gt_frames': [NUM_RES, None, None],
'rigidgroups_group_exists': [NUM_RES, None],
'rigidgroups_group_is_ambiguous': [NUM_RES, None],
'rigidgroups_gt_exists': [NUM_RES, None],
'rigidgroups_gt_frames': [NUM_RES, None, None],
'seq_length': [],
'seq_mask': [NUM_RES],
'target_feat': [NUM_RES, None],
'template_aatype': [NUM_TEMPLATES, NUM_RES],
'template_all_atom_masks': [NUM_TEMPLATES, NUM_RES, None],
'template_all_atom_positions': [
NUM_TEMPLATES, NUM_RES, None, None],
'template_backbone_affine_mask': [NUM_TEMPLATES, NUM_RES],
'template_backbone_affine_tensor': [
NUM_TEMPLATES, NUM_RES, None],
'template_mask': [NUM_TEMPLATES],
'template_pseudo_beta': [NUM_TEMPLATES, NUM_RES, None],
'template_pseudo_beta_mask': [NUM_TEMPLATES, NUM_RES],
'template_sum_probs': [NUM_TEMPLATES, None],
'true_msa': [NUM_MSA_SEQ, NUM_RES]
},
'fixed_size': True,
'subsample_templates': False, # We want top templates.
'masked_msa_replace_fraction': 0.15,
'max_msa_clusters': 512,
'max_templates': 4,
'num_ensemble': 1,
}
},
# Recurring FieldReferences that can be changed globally here # Recurring FieldReferences that can be changed globally here
"globals": { "globals": {
"blocks_per_ckpt": blocks_per_ckpt, "blocks_per_ckpt": blocks_per_ckpt,
......
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