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