feat: update for 2024

kjappelbaum · Jan 14, 2024 · b640ea9 · b640ea9
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Showing 4 changed files with 665 additions and 971 deletions.
diff --git a/README.md b/README.md
@@ -1,4 +1,4 @@
-# ML workshop for MolSim 2023
+# ML workshop for MolSim 2024
 
 [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/kjappelbaum/ml_molsim/blob/2022/molsim_ml.ipynb)
 [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/kjappelbaum/ml_molsim/2022?filepath=molsim_ml.ipynb)

diff --git a/descriptornames.py b/descriptornames.py
diff --git a/environment.yml b/environment.yml
@@ -3,7 +3,6 @@ channels:
   - defaults
 dependencies:
   - pip
-  - pandas-profiling
   - ipywidgets
   - hyperopt
   - kaggle
@@ -19,3 +18,5 @@ dependencies:
   - pandas
   - holoviews
   - seaborn
+  - notebook<7.0.0
+  - pymatviz
diff --git a/molsim_ml.ipynb b/molsim_ml.ipynb