Upload README.md

README.md

@@ -8,7 +8,9 @@ tags:
 
 # jglaser/protein-ligand-mlp-3
 
-This is a [sentence-transformers](https://www.SBERT.net) model: It maps sentences & paragraphs to a 1 dimensional dense vector space and can be used for tasks like clustering or semantic search.
+This is a [sentence-transformers](https://www.SBERT.net) model: It maps pairs of protein and chemical sequences (canonical SMILES) onto binding affinities (pIC50 values).
+
+Each member of the ensemble has been trained using a different seed and you can use the different models as independent samples to estimate the uncertainty.
 
 <!--- Describe your model here -->
 
@@ -17,14 +19,15 @@ This is a [sentence-transformers](https://www.SBERT.net) model: It maps sentence
 Using this model becomes easy when you have [sentence-transformers](https://www.SBERT.net) installed:
 
 ```
-pip install -U sentence-transformers
+#pip install -U sentence-transformers
+pip install git+https://github.com/jglaser/sentence-transformers.git@enable_mixed
 ```
 
 Then you can use the model like this:
 
 ```python
 from sentence_transformers import SentenceTransformer
-sentences = ["This is an example sentence", "Each sentence is converted"]
+sentences = [{'protein': ["SEQVENCE"], 'ligand': ["c1ccccc1"]}]
 
 model = SentenceTransformer('jglaser/protein-ligand-mlp-3')
 embeddings = model.encode(sentences)
@@ -32,15 +35,10 @@ print(embeddings)
 ```
 
 
-
 ## Evaluation Results
 
 <!--- Describe how your model was evaluated -->
 
-For an automated evaluation of this model, see the *Sentence Embeddings Benchmark*: [https://seb.sbert.net](https://seb.sbert.net?model_name=jglaser/protein-ligand-mlp-3)
-
-
-
 ## Full Model Architecture
 ```
 SentenceTransformer(
@@ -61,5 +59,15 @@ SentenceTransformer(
 ```
 
 ## Citing & Authors
-
-<!--- Describe where people can find more information -->
+- [Andrew E Blanchard](https://github.com/blnchrd)
+- [John Gounley](https://github.com/gounley)
+- [Debsindhu Bhowmik](https://github.com/debsindhu)
+- [Mayanka Chandra Shekar](https://github.com/mayankachandrashekar)
+- [Isaac Lyngaas](https://github.com/irlyngaas)
+- Shang Gao
+- Junqi Yin
+- Aristeidis Tsaris
+- Feiyi Wang
+- [Jens Glaser](https://github.com/jglaser)
+
+Find more information in our [bioRxiv preprint](https://www.biorxiv.org/content/10.1101/2021.12.10.471928v1)