kaurm43 commited on
Commit
2461e8f
·
verified ·
1 Parent(s): cd0c72c

Update README.md

Browse files
Files changed (1) hide show
  1. README.md +1 -1
README.md CHANGED
@@ -66,11 +66,11 @@ PolyAgent closes the design loop by coupling prediction and inverse design to ev
66
  ### PolyFusion
67
 
68
  #### 1) Multimodal extraction from PSMILES (Data_Modalities.py)
 
69
  - Builds PSMILES sequence inputs for the language encoder
70
  - Constructs RDKit-based 2D atom/bond graphs (node/edge features + connectivity)
71
  - Generates ETKDG 3D conformer proxies with force-field relaxation fallback
72
  - Computes Morgan (ECFP-style) fingerprints (fixed-length, radius-configurable)
73
- - Wildcard handling: attachment points [*] are mapped to a rare marker (e.g., [At]) for stable RDKit featurization, then converted back for display/generation outputs
74
 
75
  #### 2) Multimodal foundation embedding (PolyFusion/*)
76
  Encoders per modality:
 
66
  ### PolyFusion
67
 
68
  #### 1) Multimodal extraction from PSMILES (Data_Modalities.py)
69
+ - Wildcard handling: attachment points [*] are mapped to a rare marker (e.g., [At]) for stable RDKit featurization, then converted back for modality-construction/display/generation outputs
70
  - Builds PSMILES sequence inputs for the language encoder
71
  - Constructs RDKit-based 2D atom/bond graphs (node/edge features + connectivity)
72
  - Generates ETKDG 3D conformer proxies with force-field relaxation fallback
73
  - Computes Morgan (ECFP-style) fingerprints (fixed-length, radius-configurable)
 
74
 
75
  #### 2) Multimodal foundation embedding (PolyFusion/*)
76
  Encoders per modality: