Add model to toc (#11)

openforcefield · Aug 31, 2023 · dd7e5da · dd7e5da
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diff --git a/docs/index.md b/docs/index.md
@@ -1,5 +1,8 @@
 # OpenFF NAGL Models
 
+This repository contains models trained and applied with
+[OpenFF NAGL](https://docs.openforcefield.org/projects/nagl/en/latest/).
+
 :::{toctree}
 ---
 hidden: true

diff --git a/docs/models/index.md b/docs/models/index.md
@@ -1,5 +1,6 @@
 # Models
 
+Please see the individual model pages for more information.
 
 :::{toctree}
 ---
@@ -8,5 +9,6 @@ hidden: true
 
 Overview <self>
 openff-gnn-am1bcc-0.0.1-alpha.1/index.md
+openff-gnn-am1bcc-0.1.0-rc1/index.md
 
 :::
diff --git a/docs/models/openff-gnn-am1bcc-0.0.1-alpha.1/index.md b/docs/models/openff-gnn-am1bcc-0.0.1-alpha.1/index.md
@@ -1,6 +1,7 @@
 # AM1-BCC GNN v0.0.1-alpha
 
 This model is trained to produce AM1-BCC charges similar to OpenEye's implementation.
+It was trained to only to charge RMSE.
 
 ## Domain
 

diff --git a/docs/models/openff-gnn-am1bcc-0.1.0-rc1/index.md b/docs/models/openff-gnn-am1bcc-0.1.0-rc1/index.md
@@ -2,6 +2,17 @@
 
 This model is trained to produce AM1-BCC charges similar to OpenEye's implementation.
 
+## Training
+
+The model was trained to three targets:
+
+| Target      | Weight | Denominator |
+|-------------|--------|-------------|
+| Charge RMSE | 1      | 0.02        |
+| Dipole RMSE | 1      | 0.1         |
+| ESP RMSE    | 1      | 0.001       |
+
+
 ## Domain
 
 The model is applicable to molecules with:
@@ -77,7 +88,7 @@ This model was trained, validated, and tested on the following datasets:
 | Br      | 15581    | 2486       | 1462  |
 | I       | 2978     | 412        | 239   |
 
-### Total charges
+#### Total charges
 
 | Charge | Training | Validation | Test  |
 |--------|----------|------------|-------|