Add citations and update dataaset url

.lightning

@@ -1,2 +1 @@
-cluster_id: litng-ai-03
 name: multitask

CITATION.cff

@@ -0,0 +1,47 @@
+cff-version: 1.2.0
+message: "If you use this software, please cite it as below."
+authors:
+- family-names: "Felton"
+  given-names: "Kobi"
+  orcid: "https://orcid.org/0000-0002-3616-4766"
+- family-names: "Wigh"
+  given-names: "Daniel"
+  orcid: "https://orcid.org/0000-0002-0494-643X"
+title: "multitask"
+version: 0.1.0
+# doi: 10.5281/zenodo.1234
+url: "https://github.com/sustainable-processes/multitask"
+preferred-citation:
+  type: article
+  authors:
+  - family-names: "Taylor"
+    given-names: "Connor"
+    orcid: "https://orcid.org/0000-0002-4002-5937"
+  - family-names: "Felton"
+    given-names: "Kobi"
+    orcid: "https://orcid.org/0000-0002-3616-4766"
+  - family-names: "Wigh"
+    given-names: "Daniel"
+    orcid: "https://orcid.org/0000-0002-0494-643X"
+  - family-names: "Jeraal"
+    given-names: "Mohammed"
+  - family-names: "Grainger"
+    given-names: "Rachel"
+    orcid: "https://orcid.org/0000-0002-3944-0201"
+  - family-names: "Chessari"
+    given-names: "Gianni"
+    orcid: "https://orcid.org/0000-0002-8151-7778"
+  - family-names: "Johnson"
+    given-names: "Christopher"
+  - family-names: "Lapkin"
+    given-names: "Alexei"
+    orcid: https://orcid.org/0000-0001-7621-0889"
+  doi: "10.1021/acscentsci.3c00050"
+  journal: "ACS Central Science"
+  month: 4
+  start: 957 # First page number
+  end: 968 # Last page number
+  title: "Accelerated Chemical Reaction Optimization Using Multi-Task Learning"
+  issue: 5
+  volume: 9
+  year: 2023

README.md

@@ -2,7 +2,7 @@
 [![](https://img.shields.io/badge/Weights_&_Biases-FFCC33?style=for-the-badge&logo=WeightsAndBiases&logoColor=black)](https://wandb.ai/ceb-sre/multitask/)
 
 
-Optimizing reactions using multitask Bayesian optimization.
+Optimizing reactions using multitask Bayesian optimization. Based on the paper [Accelerated Chemical Reaction Optimization Using Multi-Task Learning](https://doi.org/10.1021/acscentsci.3c00050).
 
 ## Setup
 
@@ -85,5 +85,24 @@ Please format your code using [black](https://github.com/psf/black). Jupyter not
 * Put final code for pipelines in `multitask`, and add the code to pipelines as described in the previous section.
 * [Typer](https://typer.tiangolo.com/tutorial/first-steps/) is great for turning a python function into a command line script. It's already installed, so you might as well use it.
 
+## Citing
 
+If you find this project useful, we encourage you to
 
+* Star this repository :star: 
+* Cite our [paper](https://doi.org/10.1021/acscentsci.3c00050).
+```
+@article{Taylor2023,
+  doi = {10.1021/acscentsci.3c00050},
+  url = {https://doi.org/10.1021/acscentsci.3c00050},
+  year = {2023},
+  month = apr,
+  publisher = {American Chemical Society ({ACS})},
+  volume = {9},
+  number = {5},
+  pages = {957--968},
+  author = {Connor J. Taylor and Kobi C. Felton and Daniel Wigh and Mohammed I. Jeraal and Rachel Grainger and Gianni Chessari and Christopher N. Johnson and Alexei A. Lapkin},
+  title = {Accelerated Chemical Reaction Optimization Using Multi-Task Learning},
+  journal = {{ACS} Central Science}
+}
+```

multitask/etl/etl_reizman_suzuki.py

@@ -432,7 +432,7 @@ def specify_outcome(case, reaction: Reaction, row: pd.Series):
 def add_provenance(reaction: Reaction):
     provenance = reaction.provenance
     provenance.doi = "110.1039/C6RE00153J"
-    provenance.publication_url = "http://doi.org/10.1039/C6RE00153J."
+    provenance.publication_url = "http://doi.org/10.1039/C6RE00153J"
     creator = provenance.record_created.person
     creator.username = "marcosfelt"
     creator.name = "Kobi Felton"