From f91ccfac759d5e7ec8bef08ebd5e8e44e654308c Mon Sep 17 00:00:00 2001
From: Jeff Law <jlaw@nrel.gov>
Date: Fri, 19 Apr 2024 09:05:30 -0600
Subject: [PATCH 1/2] Update to work on NREL's new system kestrel

---
 environment.yml | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/environment.yml b/environment.yml
index 7799f64..bb8be18 100644
--- a/environment.yml
+++ b/environment.yml
@@ -3,18 +3,19 @@ channels:
   - conda-forge
   - defaults
 dependencies:
-  - python=3.7
+  - python=3.10
   - pandas
   - numpy
   - rdkit
   - scikit-learn
-  - pip
   - tqdm
   - cudatoolkit
   - ipykernel
+  - jupyterlab
+  - tensorflow=2.10
   - pip
   - pip:
     - nfp
     - m2p
-    - tensorflow
+    - polyid
     - tensorflow-addons

From 31ce6aa064cbce25ff92c1c60cf4d1a9371e75a5 Mon Sep 17 00:00:00 2001
From: Jeff Law <jlaw@nrel.gov>
Date: Tue, 23 Apr 2024 13:37:47 -0400
Subject: [PATCH 2/2] Add paper reference

---
 README.md | 17 ++++++++++++++++-
 1 file changed, 16 insertions(+), 1 deletion(-)

diff --git a/README.md b/README.md
index 7170711..fc30644 100644
--- a/README.md
+++ b/README.md
@@ -15,4 +15,19 @@ Additional notebooks have been provided to provide more examples and capabilitie
 5. [Generating hierarchical fingerprints for performance comparison](https://github.com/NREL/polyID/blob/master/examples/example_hierarchical_fingerprints.ipynb): `examples/example_hierarchical_fingerprints.ipynb`
 6. [Predicting with the trained model](https://github.com/NREL/polyID/blob/master/examples/example_predict_with_trained_models.ipynb): `examples/example_predict_with_trained_models.ipynb` 
 
-Details for the methods are forthcoming in an upcoming manuscript.
+For more details, see the manuscript [PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers](https://doi.org/10.1021/acs.macromol.3c00994), _Macromolecules_ 2023.
+
+## Cite 
+If you use PolyID in your work, please cite
+```
+@article{wilson2023polyid,
+  title={PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers},
+  author={Wilson, A Nolan and St John, Peter C and Marin, Daniela H and Hoyt, Caroline B and Rognerud, Erik G and Nimlos, Mark R and Cywar, Robin M and Rorrer, Nicholas A and Shebek, Kevin M and Broadbelt, Linda J and Beckham, Gregg T and Crowley, Michael F},
+  journal={Macromolecules},
+  volume={56},
+  number={21},
+  pages={8547--8557},
+  year={2023},
+  publisher={ACS Publications}
+}
+```